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}-3-fluorobenzonitrile

ID: ALA3728036

Chembl Id: CHEMBL3728036

PubChem CID: 91292633

Max Phase: Preclinical

Molecular Formula: C28H23F4N5O2

Molecular Weight: 537.52

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)cc1F)CC2

Standard InChI:  InChI=1S/C28H23F4N5O2/c1-3-4-12-37-26(39)22-16-36(25(38)21-10-5-18(15-33)14-23(21)29)13-11-24(22)35-27(37)34-17(2)19-6-8-20(9-7-19)28(30,31)32/h1,5-10,14,17H,4,11-13,16H2,2H3,(H,34,35)/t17-/m0/s1

Standard InChI Key:  FUISSRCACJORRF-KRWDZBQOSA-N

Alternative Forms

1. Parent:

   

   ALA3728036

   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]-3-fluorobenzonitrile

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: 537.52

Molecular Weight (Monoisotopic): 537.1788

AlogP: 4.67

#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: 3.32

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.36

Np Likeness Score: -1.82

References

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

2.  (2015)  Heterocyclic compounds for the treatment of stress-related conditions, 

Source

Source(2):

• BindingDB Database
• Patent Bioactivity Data