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

ID: ALA3733220

Chembl Id: CHEMBL3733220

PubChem CID: 66689294

Max Phase: Preclinical

Molecular Formula: C24H25Cl3N4O3

Molecular Weight: 487.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(Nc1nc2c(c(=O)n1OC)CN(C(=O)c1ccc(Cl)cc1)CC2)c1ccc(Cl)cc1.Cl

Standard InChI:  InChI=1S/C24H24Cl2N4O3.ClH/c1-3-20(15-4-8-17(25)9-5-15)27-24-28-21-12-13-29(14-19(21)23(32)30(24)33-2)22(31)16-6-10-18(26)11-7-16;/h4-11,20H,3,12-14H2,1-2H3,(H,27,28);1H

Standard InChI Key:  PCZARCISWBLLJF-UHFFFAOYSA-N

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: 487.39

Molecular Weight (Monoisotopic): 486.1225

AlogP: 4.37

#Rotatable Bonds: 6

Polar Surface Area: 76.46

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.40

CX LogP: 4.38

CX LogD: 4.38

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.56

Np Likeness Score: -1.07

References

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

Source

Source(1):

• Patent Bioactivity Data