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

ID: ALA3730705

Chembl Id: CHEMBL3730705

PubChem CID: 57378926

Max Phase: Preclinical

Molecular Formula: C28H26ClF3N6O2

Molecular Weight: 534.54

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)c1cc3ccccn3n1)CC2.Cl

Standard InChI:  InChI=1S/C28H25F3N6O2.ClH/c1-3-4-13-36-25(38)22-17-35(26(39)24-16-21-7-5-6-14-37(21)34-24)15-12-23(22)33-27(36)32-18(2)19-8-10-20(11-9-19)28(29,30)31;/h5-11,14,16,18H,12-13,15,17H2,1-2H3,(H,32,33);1H/t18-;/m0./s1

Standard InChI Key:  HRCWRLGOKBAQTR-FERBBOLQSA-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: 534.54

Molecular Weight (Monoisotopic): 534.1991

AlogP: 4.30

#Rotatable Bonds: 5

Polar Surface Area: 84.53

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.26

CX LogP: 4.35

CX LogD: 4.35

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.39

Np Likeness Score: -1.60

References

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

Source

Source(1):

• Patent Bioactivity Data