SID14728106

ID: ALA1394014

Chembl Id: CHEMBL1394014

PubChem CID: 7119652

Max Phase: Preclinical

Molecular Formula: C26H24ClN3O4

Molecular Weight: 477.95

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CNc2nc(Cl)c(-c3ccc(OC)c(OC)c3)n(-c3ccccc3)c2=O)cc1

Standard InChI:  InChI=1S/C26H24ClN3O4/c1-32-20-12-9-17(10-13-20)16-28-25-26(31)30(19-7-5-4-6-8-19)23(24(27)29-25)18-11-14-21(33-2)22(15-18)34-3/h4-15H,16H2,1-3H3,(H,28,29)

Standard InChI Key:  AQTFDTWCEUAWPB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1394014

   5-chloro-6-(3,4-dimethoxyphenyl)-3-[(4-methoxybenzyl)amino]-1-phenyl-2(1H)-pyrazinone

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: 477.95

Molecular Weight (Monoisotopic): 477.1455

AlogP: 5.19

#Rotatable Bonds: 8

Polar Surface Area: 74.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.16

CX LogP: 4.20

CX LogD: 4.20

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -0.77

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays