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

ID: ALA3729468

Chembl Id: CHEMBL3729468

PubChem CID: 66689597

Max Phase: Preclinical

Molecular Formula: C26H27F3N4O3

Molecular Weight: 500.52

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)c1ccc(C)c(C)c1)CC2

Standard InChI:  InChI=1S/C26H27F3N4O3/c1-15-5-6-19(13-16(15)2)23(34)32-12-11-22-21(14-32)24(35)33(36-4)25(31-22)30-17(3)18-7-9-20(10-8-18)26(27,28)29/h5-10,13,17H,11-12,14H2,1-4H3,(H,30,31)/t17-/m0/s1

Standard InChI Key:  NBBWMTCTNBMXIN-KRWDZBQOSA-N

Alternative Forms

1. Parent:

   

   ALA3729468

   6-(3,4-dimethylbenzoyl)-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: 500.52

Molecular Weight (Monoisotopic): 500.2035

AlogP: 4.31

#Rotatable Bonds: 5

Polar Surface Area: 76.46

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: 2.19

CX LogP: 4.55

CX LogD: 4.55

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.57

Np Likeness Score: -1.36

References

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

Source

Source(1):

• Patent Bioactivity Data