N'-1-[2-(4-fluoroanilino)-3-pyridyl]carbonyl-4-fluoro-1-benzenesulfonohydrazide

ID: ALA227372

Chembl Id: CHEMBL227372

PubChem CID: 24205766

Max Phase: Preclinical

Molecular Formula: C18H14F2N4O3S

Molecular Weight: 404.40

Molecule Type: Small molecule

Names and Identifiers

Synonyms: NSC-736600 | NSC-736600|CHEMBL227372|NSC736600|2-(4-flouroanilino)-N'-(4-fluorophenyl)sulfonyl nicotino hydrazide

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

Standard InChI:  InChI=1S/C18H14F2N4O3S/c19-12-3-7-14(8-4-12)22-17-16(2-1-11-21-17)18(25)23-24-28(26,27)15-9-5-13(20)6-10-15/h1-11,24H,(H,21,22)(H,23,25)

Standard InChI Key:  TVEJYOCLXRHZSC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA227372

   2-(4-flouroanilino)-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: 404.40

Molecular Weight (Monoisotopic): 404.0755

AlogP: 2.73

#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: 4.99

CX Basic pKa: 3.96

CX LogP: 3.90

CX LogD: 4.02

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.55

Np Likeness Score: -1.96

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