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

ID: ALA3613064

Chembl Id: CHEMBL3613064

PubChem CID: 137133412

Max Phase: Preclinical

Molecular Formula: C27H21Cl2N5O6S

Molecular Weight: 614.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(C(=O)N/N=C/c4cc(Cl)cc(Cl)c4O)cc3)cc2)no1

Standard InChI:  InChI=1S/C27H21Cl2N5O6S/c1-16-12-24(33-40-16)34-41(38,39)22-9-7-21(8-10-22)31-25(35)11-4-17-2-5-18(6-3-17)27(37)32-30-15-19-13-20(28)14-23(29)26(19)36/h2-15,36H,1H3,(H,31,35)(H,32,37)(H,33,34)/b11-4+,30-15+

Standard InChI Key:  ZTIIENXLGUZJGQ-YKXXBMIESA-N

Alternative Forms

1. Parent:

   

   ALA3613064

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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: 614.47

Molecular Weight (Monoisotopic): 613.0590

AlogP: 5.21

#Rotatable Bonds: 9

Polar Surface Area: 162.99

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 5.82

CX Basic pKa: 0.57

CX LogP: 5.11

CX LogD: 3.53

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.11

Np Likeness Score: -1.89

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