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

ID: ALA227812

Chembl Id: CHEMBL227812

PubChem CID: 24205767

Max Phase: Preclinical

Molecular Formula: C20H20N4O4S

Molecular Weight: 412.47

Molecule Type: Small molecule

Names and Identifiers

Synonyms: NSC-736601 | NSC-736601|CHEMBL227812|NSC736601|2-(4-methoxyanilino)-N'-(4-methylphenyl)sulfonyl nicotino hydrazide

Canonical SMILES:  COc1ccc(Nc2ncccc2C(=O)NNS(=O)(=O)c2ccc(C)cc2)cc1

Standard InChI:  InChI=1S/C20H20N4O4S/c1-14-5-11-17(12-6-14)29(26,27)24-23-20(25)18-4-3-13-21-19(18)22-15-7-9-16(28-2)10-8-15/h3-13,24H,1-2H3,(H,21,22)(H,23,25)

Standard InChI Key:  GXXUSPCOBUCGQD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA227812

   2-(4-methoxyanilino)-N'-(4-methylphenyl)sulfonyl nicotino 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: 412.47

Molecular Weight (Monoisotopic): 412.1205

AlogP: 2.77

#Rotatable Bonds: 7

Polar Surface Area: 109.42

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.60

CX Basic pKa: 4.10

CX LogP: 4.19

CX LogD: 4.09

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -1.77

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