(E)-3-(4-((E)-2-(3-Fluoro-2-hydroxybenzylidene)hydrazinecarbonyl)phenyl)-N-(4-(N-(5-methylisoxazol-3-yl)sulfamoyl)phenyl)acrylamide

ID: ALA3613063

Chembl Id: CHEMBL3613063

PubChem CID: 137133411

Max Phase: Preclinical

Molecular Formula: C27H22FN5O6S

Molecular Weight: 563.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(C(=O)N/N=C/c4cccc(F)c4O)cc3)cc2)no1

Standard InChI:  InChI=1S/C27H22FN5O6S/c1-17-15-24(32-39-17)33-40(37,38)22-12-10-21(11-13-22)30-25(34)14-7-18-5-8-19(9-6-18)27(36)31-29-16-20-3-2-4-23(28)26(20)35/h2-16,35H,1H3,(H,30,34)(H,31,36)(H,32,33)/b14-7+,29-16+

Standard InChI Key:  QKHVPHZNDCOMMO-KHRSPMKXSA-N

Alternative Forms

1. Parent:

   

   ALA3613063

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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: 563.57

Molecular Weight (Monoisotopic): 563.1275

AlogP: 4.04

#Rotatable Bonds: 9

Polar Surface Area: 162.99

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.87

CX Basic pKa: 0.75

CX LogP: 4.05

CX LogD: 3.04

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.14

Np Likeness Score: -1.86

References

1. Sunduru N, Salin O, Gylfe Å, Elofsson M..  (2015)  Design, synthesis and evaluation of novel polypharmacological antichlamydial agents.,  101  [PMID:26204507] [10.1016/j.ejmech.2015.07.019]

Source

Source(1):

• Scientific Literature