1-((2-(naphthalen-1-yl)-2-phenylhydrazinyl)(phenyl)methyl)-4,5-diphenyl-2-(2,3,4-trimethoxyphenyl)-1H-imidazole

ID: ALA5278740

Max Phase: Preclinical

Molecular Formula: C47H40N4O3

Molecular Weight: 708.86

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2C(NN(c2ccccc2)c2cccc3ccccc23)c2ccccc2)c(OC)c1OC

Standard InChI:  InChI=1S/C47H40N4O3/c1-52-41-32-31-39(44(53-2)45(41)54-3)47-48-42(34-20-8-4-9-21-34)43(35-22-10-5-11-23-35)50(47)46(36-24-12-6-13-25-36)49-51(37-27-14-7-15-28-37)40-30-18-26-33-19-16-17-29-38(33)40/h4-32,46,49H,1-3H3

Standard InChI Key:  SCEPKILMSOYURH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5278740

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 708.86

Molecular Weight (Monoisotopic): 708.3100

AlogP: 10.95

#Rotatable Bonds: 12

Polar Surface Area: 60.78

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.44

CX LogP: 11.02

CX LogD: 11.02

Aromatic Rings: 8

Heavy Atoms: 54

QED Weighted: 0.13

Np Likeness Score: -0.39

References

1. Shaveta, Mishra S, Singh P..  (2016)  Hybrid molecules: The privileged scaffolds for various pharmaceuticals.,  124  [PMID:27598238] [10.1016/j.ejmech.2016.08.039]

Source

Source(1):

• Scientific Literature