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

ID: ALA3102998

Chembl Id: CHEMBL3102998

PubChem CID: 71307878

Max Phase: Preclinical

Molecular Formula: C20H21F3N4

Molecular Weight: 374.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C20H21F3N4/c1-13-11-17(19-25-24-18-9-4-3-5-10-26(18)19)14(2)27(13)16-8-6-7-15(12-16)20(21,22)23/h6-8,11-12H,3-5,9-10H2,1-2H3

Standard InChI Key:  PPPSKWGJGYDJPC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3102998

   3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]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: 374.41

Molecular Weight (Monoisotopic): 374.1718

AlogP: 5.10

#Rotatable Bonds: 2

Polar Surface Area: 35.64

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.48

CX LogP: 4.62

CX LogD: 4.62

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.63

Np Likeness Score: -2.15

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