N'-1-[2-(2,4-dichloroanilino)-3-pyridyl]carbonyl-4-fluoro-1-benzenesulfono-hydrazide

ID: ALA227913

Chembl Id: CHEMBL227913

PubChem CID: 24205765

Max Phase: Preclinical

Molecular Formula: C18H13Cl2FN4O3S

Molecular Weight: 455.30

Molecule Type: Small molecule

Names and Identifiers

Synonyms: NSC-736599 | NSC-736599|CHEMBL227913|NSC736599|2-(2,4-dichloroanilino)-N'-(4-fluorophenyl)sulfonyl nicotino hydrazide

Canonical SMILES:  O=C(NNS(=O)(=O)c1ccc(F)cc1)c1cccnc1Nc1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C18H13Cl2FN4O3S/c19-11-3-8-16(15(20)10-11)23-17-14(2-1-9-22-17)18(26)24-25-29(27,28)13-6-4-12(21)5-7-13/h1-10,25H,(H,22,23)(H,24,26)

Standard InChI Key:  XKMWCAVMZVIBGK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA227913

   2-(2,4-dichloroanilino)-N'-(4-fluorophenyl)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: 455.30

Molecular Weight (Monoisotopic): 454.0069

AlogP: 3.89

#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: 4.93

CX Basic pKa: 3.44

CX LogP: 5.18

CX LogD: 5.08

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: -2.34

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