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

ID: ALA3613065

Chembl Id: CHEMBL3613065

PubChem CID: 137133413

Max Phase: Preclinical

Molecular Formula: C31H32N6O6S

Molecular Weight: 616.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(/C=C/C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)cc2)c(O)c1

Standard InChI:  InChI=1S/C31H32N6O6S/c1-4-37(5-2)26-14-11-24(28(38)19-26)20-32-34-31(40)23-9-6-22(7-10-23)8-17-30(39)33-25-12-15-27(16-13-25)44(41,42)36-29-18-21(3)43-35-29/h6-20,38H,4-5H2,1-3H3,(H,33,39)(H,34,40)(H,35,36)/b17-8+,32-20+

Standard InChI Key:  PEPDOIYVMUOCIJ-LTHKXTCCSA-N

Alternative Forms

1. Parent:

   

   ALA3613065

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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: 616.70

Molecular Weight (Monoisotopic): 616.2104

AlogP: 4.75

#Rotatable Bonds: 12

Polar Surface Area: 166.23

Molecular Species: ACID

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.88

CX Basic pKa: 4.12

CX LogP: 4.62

CX LogD: 3.86

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.10

Np Likeness Score: -1.78

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