6-(4-chlorobenzoyl)-2-[1-(4-chlorophenyl)-2-methylpropylamino]-3-methoxy-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one

ID: ALA3729094

Chembl Id: CHEMBL3729094

PubChem CID: 66686112

Max Phase: Preclinical

Molecular Formula: C25H26Cl2N4O3

Molecular Weight: 501.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COn1c(NC(c2ccc(Cl)cc2)C(C)C)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2

Standard InChI:  InChI=1S/C25H26Cl2N4O3/c1-15(2)22(16-4-8-18(26)9-5-16)29-25-28-21-12-13-30(14-20(21)24(33)31(25)34-3)23(32)17-6-10-19(27)11-7-17/h4-11,15,22H,12-14H2,1-3H3,(H,28,29)

Standard InChI Key:  DCCOCVJECZDOOW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3729094

   6-(4-chlorobenzoyl)-2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-3-methoxy-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: 501.41

Molecular Weight (Monoisotopic): 500.1382

AlogP: 4.62

#Rotatable Bonds: 6

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: 2.49

CX LogP: 4.74

CX LogD: 4.74

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.53

Np Likeness Score: -1.04

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