(E)-4-(2-(2,4-Dihydroxybenzylidene)hydrazinecarbonyl)-N-(5-methylisoxazol-3-yl)benzenesulfonamide

ID: ALA3613059

Chembl Id: CHEMBL3613059

PubChem CID: 137133407

Max Phase: Preclinical

Molecular Formula: C18H16N4O6S

Molecular Weight: 416.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(NS(=O)(=O)c2ccc(C(=O)N/N=C/c3ccc(O)cc3O)cc2)no1

Standard InChI:  InChI=1S/C18H16N4O6S/c1-11-8-17(21-28-11)22-29(26,27)15-6-3-12(4-7-15)18(25)20-19-10-13-2-5-14(23)9-16(13)24/h2-10,23-24H,1H3,(H,20,25)(H,21,22)/b19-10+

Standard InChI Key:  JVTCASHFNATQTR-VXLYETTFSA-N

Alternative Forms

1. Parent:

   

   ALA3613059

   ---

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: 416.42

Molecular Weight (Monoisotopic): 416.0791

AlogP: 1.96

#Rotatable Bonds: 6

Polar Surface Area: 154.12

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.73

CX Basic pKa: 0.61

CX LogP: 2.00

CX LogD: 1.10

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.35

Np Likeness Score: -1.73

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