N'-1-[2-(4-chloroanilino)-3-pyridyl]carbonyl-4-methyl-1-benzenesulfonohydrazide

ID: ALA375950

Chembl Id: CHEMBL375950

PubChem CID: 44422598

Max Phase: Preclinical

Molecular Formula: C19H17ClN4O3S

Molecular Weight: 416.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)NNC(=O)c2cccnc2Nc2ccc(Cl)cc2)cc1

Standard InChI:  InChI=1S/C19H17ClN4O3S/c1-13-4-10-16(11-5-13)28(26,27)24-23-19(25)17-3-2-12-21-18(17)22-15-8-6-14(20)7-9-15/h2-12,24H,1H3,(H,21,22)(H,23,25)

Standard InChI Key:  RSZBXBXCFWQVTA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA375950

   2-(4-chloroanilino)-N'-(4-methylphenyl)sulfonylpyridine-3-carbohydrazide

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: 416.89

Molecular Weight (Monoisotopic): 416.0710

AlogP: 3.41

#Rotatable Bonds: 6

Polar Surface Area: 100.19

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.58

CX Basic pKa: 3.92

CX LogP: 4.98

CX LogD: 4.85

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.53

Np Likeness Score: -2.02

References

1. Kamal A, Khan MN, Srinivasa Reddy K, Rohini K..  (2007)  Synthesis of a new class of 2-anilino substituted nicotinyl arylsulfonylhydrazides as potential anticancer and antibacterial agents.,  15  (2): [PMID:17097292] [10.1016/j.bmc.2006.10.027]

Source

Source(1):

• Scientific Literature