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

ID: ALA390112

Chembl Id: CHEMBL390112

PubChem CID: 44422607

Max Phase: Preclinical

Molecular Formula: C18H14ClFN4O3S

Molecular Weight: 420.85

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H14ClFN4O3S/c19-12-3-9-15(10-4-12)28(26,27)24-23-18(25)16-2-1-11-21-17(16)22-14-7-5-13(20)6-8-14/h1-11,24H,(H,21,22)(H,23,25)

Standard InChI Key:  WJAPLDXXUHQVQE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA390112

   N'-(4-chlorophenyl)sulfonyl-2-(4-fluoroanilino)pyridine-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: 420.85

Molecular Weight (Monoisotopic): 420.0459

AlogP: 3.24

#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: 4.88

CX Basic pKa: 3.95

CX LogP: 4.36

CX LogD: 4.48

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.53

Np Likeness Score: -2.20

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