N-1-4-[(2-[2-(4-chloroanilino)-3-pyridyl]carbonylhydrazino)sulfonyl]phenyl-acetamide

ID: ALA228208

Chembl Id: CHEMBL228208

PubChem CID: 16126694

Max Phase: Preclinical

Molecular Formula: C20H18ClN5O4S

Molecular Weight: 459.92

Molecule Type: Small molecule

Names and Identifiers

Synonyms: NSC-737147 | NSC-737147|CHEMBL228208|NSC737147|2-(4-Chloroanilino)-N'-[(4-acetylaminophenyl)sulphonyl]nicotino hydrazide

Canonical SMILES:  CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2cccnc2Nc2ccc(Cl)cc2)cc1

Standard InChI:  InChI=1S/C20H18ClN5O4S/c1-13(27)23-15-8-10-17(11-9-15)31(29,30)26-25-20(28)18-3-2-12-22-19(18)24-16-6-4-14(21)5-7-16/h2-12,26H,1H3,(H,22,24)(H,23,27)(H,25,28)

Standard InChI Key:  OTNYYPVKFLDBDD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA228208

   2-(4-Chloroanilino)-N'-[(4-acetylaminophenyl)sulphonyl]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: 459.92

Molecular Weight (Monoisotopic): 459.0768

AlogP: 3.06

#Rotatable Bonds: 7

Polar Surface Area: 129.29

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.41

CX Basic pKa: 3.91

CX LogP: 3.69

CX LogD: 3.57

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.40

Np Likeness Score: -1.93

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