3-(2-butynyl)-6-(4-chlorobenzoyl)-2-[(S)-1-(4-trifluoromethylphenyl)ethylamino]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one hydrochloride

ID: ALA3730582

Chembl Id: CHEMBL3730582

PubChem CID: 66689534

Max Phase: Preclinical

Molecular Formula: C27H25Cl2F3N4O2

Molecular Weight: 528.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2.Cl

Standard InChI:  InChI=1S/C27H24ClF3N4O2.ClH/c1-3-4-14-35-25(37)22-16-34(24(36)19-7-11-21(28)12-8-19)15-13-23(22)33-26(35)32-17(2)18-5-9-20(10-6-18)27(29,30)31;/h5-12,17H,13-16H2,1-2H3,(H,32,33);1H/t17-;/m0./s1

Standard InChI Key:  QIXDSDBJVBXOGC-LMOVPXPDSA-N

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: 528.96

Molecular Weight (Monoisotopic): 528.1540

AlogP: 5.31

#Rotatable Bonds: 5

Polar Surface Area: 67.23

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.31

CX LogP: 5.04

CX LogD: 5.04

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.46

Np Likeness Score: -1.38

References

1.  (2013)  Heterocyclic compounds for the treatment of stress-related conditions, 

Source

Source(1):

• Patent Bioactivity Data