SID17508801

ID: ALA3144917

Chembl Id: CHEMBL3144917

PubChem CID: 19580185

Max Phase: Preclinical

Molecular Formula: C27H22Cl2N4O3

Molecular Weight: 521.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(-c2ccc(Cl)cc2)c(O)c1C(c1ccccc1O)c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O

Standard InChI:  InChI=1S/C27H22Cl2N4O3/c1-15-23(26(35)32(30-15)19-11-7-17(28)8-12-19)25(21-5-3-4-6-22(21)34)24-16(2)31-33(27(24)36)20-13-9-18(29)10-14-20/h3-14,25,30,34,36H,1-2H3

Standard InChI Key:  GVQLTUCACZGIMJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3144917

   2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxidanylidene-1H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-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: 521.40

Molecular Weight (Monoisotopic): 520.1069

AlogP: 5.87

#Rotatable Bonds: 5

Polar Surface Area: 96.07

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.25

CX Basic pKa: 2.47

CX LogP: 5.58

CX LogD: 3.67

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.27

Np Likeness Score: -1.02

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays