SID49645156

ID: ALA1604122

Chembl Id: CHEMBL1604122

PubChem CID: 1108983

Max Phase: Preclinical

Molecular Formula: C17H12BrClN2O4

Molecular Weight: 423.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C2/C(=O)NN(c3ccc(Cl)cc3)C2=O)cc(Br)c1O

Standard InChI:  InChI=1S/C17H12BrClN2O4/c1-25-14-8-9(7-13(18)15(14)22)6-12-16(23)20-21(17(12)24)11-4-2-10(19)3-5-11/h2-8,22H,1H3,(H,20,23)/b12-6-

Standard InChI Key:  PRCCJXJXZGPFRK-SDQBBNPISA-N

Alternative Forms

1. Parent:

   

   ALA1604122

   4-(3-Bromo-4-hydroxy-5-methoxy-benzylidene)-1-(4-chloro-phenyl)-pyrazolidine-3,5-dione

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: 423.65

Molecular Weight (Monoisotopic): 421.9669

AlogP: 3.28

#Rotatable Bonds: 3

Polar Surface Area: 78.87

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.54

CX Basic pKa: ┄

CX LogP: 3.34

CX LogD: 2.66

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.59

Np Likeness Score: -0.88

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays