3-Methyl-N'-1-methyl-2-[(4-nitrophenyl)hydrazono-2-(phenylsulfonyl)ethylidene]-1-benzofuran-2-carbohydrazide

ID: ALA1077408

PubChem CID: 44613590

Max Phase: Preclinical

Molecular Formula: C25H21N5O6S

Molecular Weight: 519.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=N\NC(=O)c1oc2ccccc2c1C)/C(=N/Nc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1

Standard InChI:  InChI=1S/C25H21N5O6S/c1-16-21-10-6-7-11-22(21)36-23(16)24(31)28-26-17(2)25(37(34,35)20-8-4-3-5-9-20)29-27-18-12-14-19(15-13-18)30(32)33/h3-15,27H,1-2H3,(H,28,31)/b26-17+,29-25-

Standard InChI Key:  ZCYHGUVNFQFHLU-KKPLQKKJSA-N

Molfile:  

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M  CHG  2  26   1  28  -1
M  END

Alternative Forms

1. Parent:

   

   ALA1077408

   N-[(E)-[(1Z)-1-(benzenesulfonyl)-1-[(4-nitrophenyl)hydrazinylidene]propan-2-ylidene]amino]-3-methyl-1-benzofuran-2-carboxamide

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: 519.54

Molecular Weight (Monoisotopic): 519.1213

AlogP: 4.65

#Rotatable Bonds: 7

Polar Surface Area: 156.27

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.15

CX Basic pKa: ┄

CX LogP: 5.48

CX LogD: 3.74

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.16

Np Likeness Score: -1.19

References

1. Abdel-Aziz HA, Mekawey AA..  (2009)  Stereoselective synthesis and antimicrobial activity of benzofuran-based (1E)-1-(piperidin-1-yl)-N2-arylamidrazones.,  44  (12): [PMID:19782439] [10.1016/j.ejmech.2009.09.002]

Source

Source(1):

• Scientific Literature