6-[2-(4-chlorophenoxy)acetyl]-2-[(S)-1-(4-chlorophenyl)ethylamino]-3-dimethylamino-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one

ID: ALA3730005

Chembl Id: CHEMBL3730005

PubChem CID: 66689797

Max Phase: Preclinical

Molecular Formula: C25H27Cl2N5O3

Molecular Weight: 516.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](Nc1nc2c(c(=O)n1N(C)C)CN(C(=O)COc1ccc(Cl)cc1)CC2)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C25H27Cl2N5O3/c1-16(17-4-6-18(26)7-5-17)28-25-29-22-12-13-31(14-21(22)24(34)32(25)30(2)3)23(33)15-35-20-10-8-19(27)9-11-20/h4-11,16H,12-15H2,1-3H3,(H,28,29)/t16-/m0/s1

Standard InChI Key:  SRYZAQDJCDBTBA-INIZCTEOSA-N

Alternative Forms

1. Parent:

   

   ALA3730005

   6-[2-(4-chlorophenoxy)acetyl]-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(dimethylamino)-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: 516.43

Molecular Weight (Monoisotopic): 515.1491

AlogP: 3.88

#Rotatable Bonds: 7

Polar Surface Area: 79.70

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: 3.52

CX LogP: 3.01

CX LogD: 3.01

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.51

Np Likeness Score: -1.33

References

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

Source

Source(1):

• Patent Bioactivity Data