2,2-diphenyl-N'-(3,4,5-trimethoxybenzylidene)cyclopropanecarbohydrazide

ID: ALA4741299

PubChem CID: 162647013

Max Phase: Preclinical

Molecular Formula: C26H26N2O4

Molecular Weight: 430.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(/C=N/NC(=O)C2CC2(c2ccccc2)c2ccccc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C26H26N2O4/c1-30-22-14-18(15-23(31-2)24(22)32-3)17-27-28-25(29)21-16-26(21,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15,17,21H,16H2,1-3H3,(H,28,29)/b27-17+

Standard InChI Key:  WDWWQYANTYCWIN-WPWMEQJKSA-N

Molfile:  

 
     RDKit          2D

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   29.4862   -2.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9037   -4.5617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9044   -5.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9000   -2.9215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 23 31  1  0
 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4741299

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 430.50

Molecular Weight (Monoisotopic): 430.1893

AlogP: 4.17

#Rotatable Bonds: 8

Polar Surface Area: 69.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.81

CX Basic pKa: 1.79

CX LogP: 4.27

CX LogD: 4.27

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.43

Np Likeness Score: -0.40

References

1. McNulty J,Babu Dokuburra C,D'Aiuto L,Demers M,McClain L,Piazza P,Williamson K,Zheng W,Nimgaonkar VL.  (2020)  Synthesis of non-nucleoside anti-viral cyclopropylcarboxacyl hydrazones and initial anti-HSV-1 structure-activity relationship studies.,  30  (24): [PMID:32961320] [10.1016/j.bmcl.2020.127559]

Source

Source(1):

• Scientific Literature