3-fluoro-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: ALA3730277

Chembl Id: CHEMBL3730277

PubChem CID: 66689685

Max Phase: Preclinical

Molecular Formula: C28H27ClF4N6O3

Molecular Weight: 570.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](Nc1nc2c(c(=O)n1N1CCOCC1)CN(C(=O)c1ccc(C#N)cc1F)CC2)c1ccc(C(F)(F)F)cc1.Cl

Standard InChI:  InChI=1S/C28H26F4N6O3.ClH/c1-17(19-3-5-20(6-4-19)28(30,31)32)34-27-35-24-8-9-36(25(39)21-7-2-18(15-33)14-23(21)29)16-22(24)26(40)38(27)37-10-12-41-13-11-37;/h2-7,14,17H,8-13,16H2,1H3,(H,34,35);1H/t17-;/m0./s1

Standard InChI Key:  QJPOHXVSJHRSQM-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: 570.55

Molecular Weight (Monoisotopic): 570.2003

AlogP: 3.61

#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: 3.43

CX LogP: 2.80

CX LogD: 2.80

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.47

Np Likeness Score: -1.75

References

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

Source

Source(1):

• Patent Bioactivity Data