SID22402598

ID: ALA1998531

Chembl Id: CHEMBL1998531

PubChem CID: 6878229

Max Phase: Preclinical

Molecular Formula: C17H13Cl2N3O

Molecular Weight: 346.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(C(=O)N/N=C/c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12

Standard InChI:  InChI=1S/C17H13Cl2N3O/c1-10-14-8-13(19)6-7-15(14)21-16(10)17(23)22-20-9-11-2-4-12(18)5-3-11/h2-9,21H,1H3,(H,22,23)/b20-9+

Standard InChI Key:  REXMZSQADVETQQ-AWQFTUOYSA-N

Alternative Forms

1. Parent:

   

   ALA1998531

   5-Chloro-3-methyl-1H-indole-2-carboxylic acid [1-(4-chloro-phenyl)-meth-(E)-ylidene]-hydrazide

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: 346.22

Molecular Weight (Monoisotopic): 345.0436

AlogP: 4.55

#Rotatable Bonds: 3

Polar Surface Area: 57.25

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.56

CX Basic pKa: 1.10

CX LogP: 4.70

CX LogD: 4.70

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.53

Np Likeness Score: -1.65

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays