3-(2,5-dimethyl-1-(p-tolyl)-1H-pyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

ID: ALA3103000

Chembl Id: CHEMBL3103000

Cas Number: 1537192-31-6

PubChem CID: 71307851

Max Phase: Preclinical

Molecular Formula: C20H24N4

Molecular Weight: 320.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2c(C)cc(-c3nnc4n3CCCCC4)c2C)cc1

Standard InChI:  InChI=1S/C20H24N4/c1-14-8-10-17(11-9-14)24-15(2)13-18(16(24)3)20-22-21-19-7-5-4-6-12-23(19)20/h8-11,13H,4-7,12H2,1-3H3

Standard InChI Key:  QKPPIMNVHFZLLI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3103000

   3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 320.44

Molecular Weight (Monoisotopic): 320.2001

AlogP: 4.39

#Rotatable Bonds: 2

Polar Surface Area: 35.64

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.48

CX LogP: 4.26

CX LogD: 4.26

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.70

Np Likeness Score: -1.95

References

1. Duveau DY, Yasgar A, Wang Y, Hu X, Kouznetsova J, Brimacombe KR, Jadhav A, Simeonov A, Thomas CJ, Maloney DJ..  (2014)  Structure-activity relationship studies and biological characterization of human NAD(+)-dependent 15-hydroxyprostaglandin dehydrogenase inhibitors.,  24  (2): [PMID:24360556] [10.1016/j.bmcl.2013.11.081]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays