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

ID: ALA3729902

Chembl Id: CHEMBL3729902

PubChem CID: 87109768

Max Phase: Preclinical

Molecular Formula: C28H24F3N5O2

Molecular Weight: 519.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#CCCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C#N)cc1)CC2

Standard InChI:  InChI=1S/C28H24F3N5O2/c1-3-4-14-36-26(38)23-17-35(25(37)21-7-5-19(16-32)6-8-21)15-13-24(23)34-27(36)33-18(2)20-9-11-22(12-10-20)28(29,30)31/h1,5-12,18H,4,13-15,17H2,2H3,(H,33,34)/t18-/m0/s1

Standard InChI Key:  MTSVINQPKDOIEB-SFHVURJKSA-N

Alternative Forms

1. Parent:

   

   ALA3729902

   4-[3-but-3-ynyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile

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: 519.53

Molecular Weight (Monoisotopic): 519.1882

AlogP: 4.53

#Rotatable Bonds: 6

Polar Surface Area: 91.02

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: 3.42

CX LogP: 3.75

CX LogD: 3.75

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.48

Np Likeness Score: -1.66

References

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

Source

Source(1):

• Patent Bioactivity Data