4-{3-morpholin-4-yl-4-oxo-2-[(S)-1-(4-trifluoromethylphenyl)ethylamino]-3,5,7,8-tetrahydro-4H-pyrido[4,3-d]pyrimidine-6-carbonyl}benzonitrile hydrochloride

ID: ALA3732985

Chembl Id: CHEMBL3732985

PubChem CID: 66688635

Max Phase: Preclinical

Molecular Formula: C28H28ClF3N6O3

Molecular Weight: 552.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](Nc1nc2c(c(=O)n1N1CCOCC1)CN(C(=O)c1ccc(C#N)cc1)CC2)c1ccc(C(F)(F)F)cc1.Cl

Standard InChI:  InChI=1S/C28H27F3N6O3.ClH/c1-18(20-6-8-22(9-7-20)28(29,30)31)33-27-34-24-10-11-35(25(38)21-4-2-19(16-32)3-5-21)17-23(24)26(39)37(27)36-12-14-40-15-13-36;/h2-9,18H,10-15,17H2,1H3,(H,33,34);1H/t18-;/m0./s1

Standard InChI Key:  OHAABHVUZHEBAH-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: 552.56

Molecular Weight (Monoisotopic): 552.2097

AlogP: 3.47

#Rotatable Bonds: 5

Polar Surface Area: 103.49

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.53

CX LogP: 2.66

CX LogD: 2.66

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.52

Np Likeness Score: -1.60

References

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

Source

Source(1):

• Patent Bioactivity Data