6-(4-ethoxybenzoyl)-3-methoxy-2-[(S)-1-(4-trifluoromethylphenyl)ethylamino]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one

ID: ALA3733229

Chembl Id: CHEMBL3733229

PubChem CID: 66688975

Max Phase: Preclinical

Molecular Formula: C26H27F3N4O4

Molecular Weight: 516.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(C(=O)N2CCc3nc(N[C@@H](C)c4ccc(C(F)(F)F)cc4)n(OC)c(=O)c3C2)cc1

Standard InChI:  InChI=1S/C26H27F3N4O4/c1-4-37-20-11-7-18(8-12-20)23(34)32-14-13-22-21(15-32)24(35)33(36-3)25(31-22)30-16(2)17-5-9-19(10-6-17)26(27,28)29/h5-12,16H,4,13-15H2,1-3H3,(H,30,31)/t16-/m0/s1

Standard InChI Key:  WZVABFGIISCZFI-INIZCTEOSA-N

Alternative Forms

1. Parent:

   

   ALA3733229

   6-(4-ethoxybenzoyl)-3-methoxy-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: 516.52

Molecular Weight (Monoisotopic): 516.1984

AlogP: 4.09

#Rotatable Bonds: 7

Polar Surface Area: 85.69

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: 2.21

CX LogP: 3.72

CX LogD: 3.72

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.51

Np Likeness Score: -1.31

References

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

Source

Source(1):

• Patent Bioactivity Data