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

ID: ALA3733353

Chembl Id: CHEMBL3733353

PubChem CID: 66689735

Max Phase: Preclinical

Molecular Formula: C25H26F3N5O5

Molecular Weight: 533.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)N2CCc3nc(N[C@@H](C)c4ccc(C(F)(F)F)cc4)n(OC)c(=O)c3C2)c(OC)n1

Standard InChI:  InChI=1S/C25H26F3N5O5/c1-14(15-5-7-16(8-6-15)25(26,27)28)29-24-30-19-11-12-32(13-18(19)23(35)33(24)38-4)22(34)17-9-10-20(36-2)31-21(17)37-3/h5-10,14H,11-13H2,1-4H3,(H,29,30)/t14-/m0/s1

Standard InChI Key:  WSDFAEVOFGBGJE-AWEZNQCLSA-N

Alternative Forms

1. Parent:

   

   ALA3733353

   6-(2,6-dimethoxypyridine-3-carbonyl)-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: 533.51

Molecular Weight (Monoisotopic): 533.1886

AlogP: 3.10

#Rotatable Bonds: 7

Polar Surface Area: 107.81

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.15

CX LogP: 3.18

CX LogD: 3.18

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.49

Np Likeness Score: -1.34

References

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

Source

Source(1):

• Patent Bioactivity Data