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

ID: ALA3729222

Chembl Id: CHEMBL3729222

PubChem CID: 127036527

Max Phase: Preclinical

Molecular Formula: C24H24Cl2N4O4

Molecular Weight: 503.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COn1c(N[C@H](C)c2ccc(Cl)cc2)nc2c(c1=O)CN(C(=O)COc1ccc(Cl)cc1)CC2

Standard InChI:  InChI=1S/C24H24Cl2N4O4/c1-15(16-3-5-17(25)6-4-16)27-24-28-21-11-12-29(13-20(21)23(32)30(24)33-2)22(31)14-34-19-9-7-18(26)8-10-19/h3-10,15H,11-14H2,1-2H3,(H,27,28)/t15-/m1/s1

Standard InChI Key:  JAICWKJMHDECAE-OAHLLOKOSA-N

Alternative Forms

1. Parent:

   

   ALA3729222

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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: 503.39

Molecular Weight (Monoisotopic): 502.1175

AlogP: 3.75

#Rotatable Bonds: 7

Polar Surface Area: 85.69

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: 2.33

CX LogP: 3.52

CX LogD: 3.52

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.53

Np Likeness Score: -1.21

References

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

Source

Source(1):

• Patent Bioactivity Data