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Identification
NameHymenialdisine
Accession NumberDB02950  (EXPT01757)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 324.133
Monoisotopic: 323.001787236
Chemical FormulaC11H10BrN5O2
InChI KeyInChIKey=QPCBNXNDVYOBIP-WHFBIAKZSA-N
InChI
InChI=1S/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3-5H,1-2H2,(H,14,18)(H2,13,17,19)/t4-,5-/m0/s1
IUPAC Name
5-[(3aR,4S)-2-bromo-8-oxo-3aH,4H,5H,6H,7H,8H-pyrrolo[2,3-c]azepin-4-yl]-2-amino-4H-imidazol-4-one
SMILES
[H][C@@]12C=C(Br)N=C1C(=O)NCC[C@]2([H])C1=NC(N)=NC1=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassPyrroloazepines
SubclassNot Available
Direct parentPyrroloazepines
Alternative parentsAzepanes; Imidazoles; Secondary Carboxylic Acid Amides; Lactams; Guanidines; Acetals; Polyamines; Carboxylic Acids; Organobromides
Substituentsazepane; imidazole; carboxamide group; secondary carboxylic acid amide; guanidine; lactam; polyamine; carboxylic acid derivative; carboxylic acid; acetal; organohalogen; organobromide; amine; organonitrogen compound
Classification descriptionThis compound belongs to the pyrroloazepines. These are compounds containing a pyrroloazepine moiety, which is a bicyclic heterocycle which consists of a pyrrole ring fused to an azepine.
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 + 1.0
Blood Brain Barrier + 0.9152
Caco-2 permeable - 0.5818
P-glycoprotein substrate Substrate 0.5848
P-glycoprotein inhibitor I Non-inhibitor 0.6795
P-glycoprotein inhibitor II Non-inhibitor 0.7693
Renal organic cation transporter Non-inhibitor 0.7048
CYP450 2C9 substrate Non-substrate 0.8774
CYP450 2D6 substrate Non-substrate 0.79
CYP450 3A4 substrate Non-substrate 0.5
CYP450 1A2 substrate Inhibitor 0.5085
CYP450 2C9 substrate Non-inhibitor 0.7028
CYP450 2D6 substrate Non-inhibitor 0.8485
CYP450 2C19 substrate Non-inhibitor 0.6484
CYP450 3A4 substrate Non-inhibitor 0.7174
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8737
Ames test Non AMES toxic 0.5521
Carcinogenicity Non-carcinogens 0.8838
Biodegradation Not ready biodegradable 0.9965
Rat acute toxicity 2.5673 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9386
hERG inhibition (predictor II) Non-inhibitor 0.7656
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.63e-01 g/lALOGPS
logP0.29ALOGPS
logP0.057ChemAxon
logS-3.3ALOGPS
pKa (strongest acidic)7.12ChemAxon
pKa (strongest basic)0.32ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count6ChemAxon
hydrogen donor count2ChemAxon
polar surface area109.27ChemAxon
rotatable bond count1ChemAxon
refractivity80.33ChemAxon
polarizability26.65ChemAxon
number of rings3ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis Reference

Jetze Tepe, “Preparation of hymenialdisine derivatives and use thereof.” U.S. Patent US20040235820, issued November 25, 2004.

US20040235820
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound17754027
PubChem Substance46506233
Therapeutic Targets DatabaseDNC000756
HETHMD
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Cyclin-dependent kinase 5

Kind: protein

Organism: Human

Pharmacological action: unknown

Actions: inhibitor

Components

Name UniProt ID Details
Cyclin-dependent kinase 5 Q00535 Details

References:

  1. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. Pubmed

2. Cyclin-dependent kinase 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cyclin-dependent kinase 1 P06493 Details

References:

  1. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. Pubmed

3. Cyclin-dependent kinase 2

Kind: protein

Organism: Human

Pharmacological action: unknown

Actions: inhibitor

Components

Name UniProt ID Details
Cyclin-dependent kinase 2 P24941 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. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. Pubmed

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:19