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

ID: ALA3613062

Chembl Id: CHEMBL3613062

PubChem CID: 137133410

Max Phase: Preclinical

Molecular Formula: C18H14Br2N4O5S

Molecular Weight: 558.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(NS(=O)(=O)c2ccc(C(=O)N/N=C/c3cc(Br)cc(Br)c3O)cc2)no1

Standard InChI:  InChI=1S/C18H14Br2N4O5S/c1-10-6-16(23-29-10)24-30(27,28)14-4-2-11(3-5-14)18(26)22-21-9-12-7-13(19)8-15(20)17(12)25/h2-9,25H,1H3,(H,22,26)(H,23,24)/b21-9+

Standard InChI Key:  MMOCGWOELTXJLE-ZVBGSRNCSA-N

Alternative Forms

1. Parent:

   

   ALA3613062

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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: 558.21

Molecular Weight (Monoisotopic): 555.9052

AlogP: 3.78

#Rotatable Bonds: 6

Polar Surface Area: 133.89

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.70

CX Basic pKa: 0.45

CX LogP: 3.84

CX LogD: 2.41

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.31

Np Likeness Score: -2.04

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