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Identification
Name2-[(Formyl-Hydroxy-Amino)-Methyl]-Heptanoic Acid [1-(2-Hydroxymethyl-Pyrrolidine-1-Carbonyl)-2-Methyl-Propyl]-Amide
Accession NumberDB04310  (EXPT00630)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number13434-13-4
WeightAverage: 385.4983
Monoisotopic: 385.257671245
Chemical FormulaC19H35N3O5
InChI KeyInChIKey=XJLATMLVMSFZBN-VYDXJSESSA-N
InChI
InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1
IUPAC Name
(2R)-N-hydroxy-N'-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pentylbutanediamide
SMILES
[H][C@@](CCCCC)(CC(=O)NO)C(=O)N[C@@]([H])(C(C)C)C(=O)N1CCC[C@@]1([H])CO
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentN-acyl-alpha Amino Acids and Derivatives
Alternative parentsAlpha Amino Acid Amides; N-acyl Amines; Tertiary Carboxylic Acid Amides; Pyrrolidines; Tertiary Amines; Secondary Carboxylic Acid Amides; Hydroxamic Acids; Primary Alcohols; Enolates; Carboxylic Acids; Polyamines
Substituentstertiary carboxylic acid amide; pyrrolidine; hydroxamic acid; tertiary amine; secondary carboxylic acid amide; carboxamide group; carboxylic acid; primary alcohol; enolate; polyamine; amine; alcohol; organonitrogen compound
Classification descriptionThis compound belongs to the n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at his terminal nitrogen atom.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9742
Blood Brain Barrier - 0.7393
Caco-2 permeable - 0.7103
P-glycoprotein substrate Substrate 0.7332
P-glycoprotein inhibitor I Non-inhibitor 0.5178
P-glycoprotein inhibitor II Non-inhibitor 0.7607
Renal organic cation transporter Non-inhibitor 0.9352
CYP450 2C9 substrate Non-substrate 0.8908
CYP450 2D6 substrate Non-substrate 0.792
CYP450 3A4 substrate Substrate 0.5133
CYP450 1A2 substrate Non-inhibitor 0.9046
CYP450 2C9 substrate Non-inhibitor 0.907
CYP450 2D6 substrate Non-inhibitor 0.9231
CYP450 2C19 substrate Non-inhibitor 0.9025
CYP450 3A4 substrate Non-inhibitor 0.8308
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9856
Ames test Non AMES toxic 0.7229
Carcinogenicity Non-carcinogens 0.6721
Biodegradation Not ready biodegradable 0.9075
Rat acute toxicity 2.3864 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9825
hERG inhibition (predictor II) Non-inhibitor 0.7946
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility3.03e+00 g/lALOGPS
logP1.33ALOGPS
logP0.88ChemAxon
logS-2.1ALOGPS
pKa (strongest acidic)8.9ChemAxon
pKa (strongest basic)-0.4ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count4ChemAxon
polar surface area118.97ChemAxon
rotatable bond count11ChemAxon
refractivity101.51ChemAxon
polarizability42.57ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC12056
PubChem Compound443600
PubChem Substance46505294
ChemSpider391756
HETBB2
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Peptide deformylase 2

Kind: protein

Organism: Geobacillus stearothermophilus

Pharmacological action: unknown

Components

Name UniProt ID Details
Peptide deformylase 2 O31410 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

2. Peptide deformylase

Kind: protein

Organism: Staphylococcus aureus (strain MW2)

Pharmacological action: unknown

Components

Name UniProt ID Details
Peptide deformylase Q8NX78 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

3. Peptide deformylase

Kind: protein

Organism: Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)

Pharmacological action: unknown

Components

Name UniProt ID Details
Peptide deformylase Q9I7A8 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

4. Peptide deformylase

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Peptide deformylase P0A6K3 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

5. Peptide deformylase

Kind: protein

Organism: Staphylococcus aureus

Pharmacological action: unknown

Components

Name UniProt ID Details
Peptide deformylase P68826 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

6. Peptide deformylase

Kind: protein

Organism: Leptospira interrogans serogroup Icterohaemorrhagiae serovar Lai (strain 56601)

Pharmacological action: unknown

Components

Name UniProt ID Details
Peptide deformylase Q93LE9 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

7. Peptide deformylase 1

Kind: protein

Organism: Bacillus cereus (strain ATCC 14579 / DSM 31)

Pharmacological action: unknown

Components

Name UniProt ID Details
Peptide deformylase 1 Q819U0 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

8. Peptide deformylase 2

Kind: protein

Organism: Bacillus cereus (strain ATCC 14579 / DSM 31)

Pharmacological action: unknown

Components

Name UniProt ID Details
Peptide deformylase 2 Q819K2 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

9. Peptide deformylase

Kind: protein

Organism: Enterococcus faecalis (strain ATCC 700802 / V583)

Pharmacological action: unknown

Components

Name UniProt ID Details
Peptide deformylase Q82ZJ0 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

10. Peptide deformylase

Kind: protein

Organism: Streptococcus pyogenes serotype M1

Pharmacological action: unknown

Components

Name UniProt ID Details
Peptide deformylase P68771 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

11. Peptide deformylase, mitochondrial

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Peptide deformylase, mitochondrial Q9HBH1 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:24