SID490654

ID: ALA1980553

Chembl Id: CHEMBL1980553

Cas Number: 110605-03-3

PubChem CID: 9569843

Max Phase: Preclinical

Molecular Formula: C22H15Cl2N5O

Molecular Weight: 436.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc2ccccc2c(=O)n1/N=C(\N=N\c1cc(Cl)ccc1Cl)c1ccccc1

Standard InChI:  InChI=1S/C22H15Cl2N5O/c1-14-25-19-10-6-5-9-17(19)22(30)29(14)28-21(15-7-3-2-4-8-15)27-26-20-13-16(23)11-12-18(20)24/h2-13H,1H3/b27-26+,28-21-

Standard InChI Key:  YTGGRSMFHXTHKG-KOUWUHRQSA-N

Alternative Forms

1. Parent:

   

   ALA1980553

   3-((((2,5-Dichlorophenyl)azo)phenylmethylene)amino)-2-methyl-4(3H)-quinazolinone

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: 436.30

Molecular Weight (Monoisotopic): 435.0654

AlogP: 6.01

#Rotatable Bonds: 3

Polar Surface Area: 71.97

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.93

CX LogP: 5.96

CX LogD: 5.96

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.22

Np Likeness Score: -1.17

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays