3-methoxy-6-(quinoline-3-carbonyl)-2-[(S)-1-4-trifluoromethylphenyl)ethylamino]-5,6,7,8-tetrahydro-3Hpyrido[4,3-d]pyrimidin-4-one

ID: ALA3731182

Chembl Id: CHEMBL3731182

PubChem CID: 66690245

Max Phase: Preclinical

Molecular Formula: C27H24F3N5O3

Molecular Weight: 523.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1cnc3ccccc3c1)CC2

Standard InChI:  InChI=1S/C27H24F3N5O3/c1-16(17-7-9-20(10-8-17)27(28,29)30)32-26-33-23-11-12-34(15-21(23)25(37)35(26)38-2)24(36)19-13-18-5-3-4-6-22(18)31-14-19/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,32,33)/t16-/m0/s1

Standard InChI Key:  IVSFHOPYUVFWPS-INIZCTEOSA-N

Alternative Forms

1. Parent:

   

   ALA3731182

   3-methoxy-6-(quinoline-3-carbonyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

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: 523.52

Molecular Weight (Monoisotopic): 523.1831

AlogP: 4.24

#Rotatable Bonds: 5

Polar Surface Area: 89.35

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.07

CX LogP: 3.68

CX LogD: 3.68

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.42

Np Likeness Score: -1.35

References

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

Source

Source(1):

• Patent Bioactivity Data