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Identification
Name4-[4-(2,5-DIOXO-PYRROLIDIN-1-YL)-PHENYLAMINO]-4-HYDROXY-BUTYRIC ACID
Accession NumberDB08378
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 292.2872
Monoisotopic: 292.105921632
Chemical FormulaC14H16N2O5
InChI KeyInChIKey=SUETUOGYOWOLNJ-NSHDSACASA-N
InChI
InChI=1S/C14H16N2O5/c17-11(5-8-14(20)21)15-9-1-3-10(4-2-9)16-12(18)6-7-13(16)19/h1-4,11,15,17H,5-8H2,(H,20,21)/t11-/m0/s1
IUPAC Name
(4S)-4-{[4-(2,5-dioxopyrrolidin-1-yl)phenyl]amino}-4-hydroxybutanoic acid
SMILES
[H][C@](O)(CCC(O)=O)NC1=CC=C(C=C1)N1C(=O)CCC1=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentGamma Amino Acids and Derivatives
Alternative parentsPhenylpyrrolidines; Benzene and Substituted Derivatives; N-substituted Carboxylic Acid Imides; Pyrrolidones; Tertiary Carboxylic Acid Amides; Pyrroles; Tertiary Amines; Lactams; Hemiaminals; Polyamines; Enolates; Carboxylic Acids; Secondary Amines
Substituentspyrrolidone; carboxylic acid imide, n-substituted; benzene; carboxylic acid imide; pyrrole; tertiary carboxylic acid amide; pyrrolidine; carboxamide group; lactam; tertiary amine; hemiaminal; polyamine; enolate; secondary amine; carboxylic acid; amine; organonitrogen compound
Classification descriptionThis compound belongs to the gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon 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 + 0.7397
Blood Brain Barrier + 0.9377
Caco-2 permeable - 0.6531
P-glycoprotein substrate Non-substrate 0.6931
P-glycoprotein inhibitor I Non-inhibitor 0.961
P-glycoprotein inhibitor II Non-inhibitor 0.8737
Renal organic cation transporter Non-inhibitor 0.9038
CYP450 2C9 substrate Non-substrate 0.7561
CYP450 2D6 substrate Non-substrate 0.8758
CYP450 3A4 substrate Non-substrate 0.6418
CYP450 1A2 substrate Non-inhibitor 0.9306
CYP450 2C9 substrate Non-inhibitor 0.9281
CYP450 2D6 substrate Non-inhibitor 0.9146
CYP450 2C19 substrate Non-inhibitor 0.9456
CYP450 3A4 substrate Non-inhibitor 0.9401
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.983
Ames test Non AMES toxic 0.9065
Carcinogenicity Non-carcinogens 0.9116
Biodegradation Not ready biodegradable 0.7119
Rat acute toxicity 2.1932 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9887
hERG inhibition (predictor II) Non-inhibitor 0.9591
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility2.03e+00 g/lALOGPS
logP0.55ALOGPS
logP-0.23ChemAxon
logS-2.2ALOGPS
pKa (strongest acidic)4.21ChemAxon
pKa (strongest basic)0.91ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count6ChemAxon
hydrogen donor count3ChemAxon
polar surface area106.94ChemAxon
rotatable bond count6ChemAxon
refractivity73.83ChemAxon
polarizability29.65ChemAxon
number of rings2ChemAxon
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
PubChem Compound46937145
PubChem Substance99444849
HETPDM
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Myosin light chain 6B

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Myosin light chain 6B P14649 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

2. Myosin regulatory light chain 12A

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Myosin regulatory light chain 12A P19105 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

3. Myosin-7

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Myosin-7 P12883 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 September 15, 2010 15:31 / Updated on September 16, 2013 18:09