(1E,2E)-1-(Piperidin-1-yl)-1-[(4-nitrophenyl)hydrazono]-2-[(3-methylbenzofuran-2-oyl)hydrazono]propane

ID: ALA1079863

PubChem CID: 46882255

Max Phase: Preclinical

Molecular Formula: C24H26N6O4

Molecular Weight: 462.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=N\NC(=O)c1oc2ccccc2c1C)/C(=N/Nc1ccc([N+](=O)[O-])cc1)N1CCCCC1

Standard InChI:  InChI=1S/C24H26N6O4/c1-16-20-8-4-5-9-21(20)34-22(16)24(31)28-25-17(2)23(29-14-6-3-7-15-29)27-26-18-10-12-19(13-11-18)30(32)33/h4-5,8-13,26H,3,6-7,14-15H2,1-2H3,(H,28,31)/b25-17+,27-23-

Standard InChI Key:  VFWGRJZIKURBTO-WPESQJOVSA-N

Molfile:  

     RDKit          2D

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  6  7  1  0
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M  CHG  2  32   1  34  -1
M  END

Alternative Forms

1. Parent:

   

   ALA1079863

   3-methyl-N-[(E)-[(1Z)-1-[(4-nitrophenyl)hydrazinylidene]-1-piperidin-1-ylpropan-2-ylidene]amino]-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: 462.51

Molecular Weight (Monoisotopic): 462.2016

AlogP: 4.67

#Rotatable Bonds: 6

Polar Surface Area: 125.37

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.50

CX Basic pKa: 5.05

CX LogP: 4.63

CX LogD: 4.63

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.24

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