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

ID: ALA3728492

Chembl Id: CHEMBL3728492

PubChem CID: 87108834

Max Phase: Preclinical

Molecular Formula: C25H24ClF6N5O2

Molecular Weight: 539.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](Nc1nc2c(c(=O)n1N(C)C)CN(C(=O)c1c(F)cc(F)cc1F)CC2)c1ccc(C(F)(F)F)cc1.Cl

Standard InChI:  InChI=1S/C25H23F6N5O2.ClH/c1-13(14-4-6-15(7-5-14)25(29,30)31)32-24-33-20-8-9-35(12-17(20)22(37)36(24)34(2)3)23(38)21-18(27)10-16(26)11-19(21)28;/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,32,33);1H/t13-;/m0./s1

Standard InChI Key:  KWMQFNWGZLXEOY-ZOWNYOTGSA-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: 539.48

Molecular Weight (Monoisotopic): 539.1756

AlogP: 4.25

#Rotatable Bonds: 5

Polar Surface Area: 70.47

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.17

CX LogP: 3.45

CX LogD: 3.45

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.49

Np Likeness Score: -1.42

References

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

Source

Source(1):

• Patent Bioactivity Data