2'-amino-1'-benzyl-6'-(benzylamino)-5'-nitro-2-oxo-1'H,2H-spiro[acenaphthylene-1,4'-pyridine]-3'-carbonitrile

ID: ALA3763417

Chembl Id: CHEMBL3763417

PubChem CID: 127028378

Max Phase: Preclinical

Molecular Formula: C31H23N5O3

Molecular Weight: 513.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#CC1=C(N)N(Cc2ccccc2)C(NCc2ccccc2)=C([N+](=O)[O-])C12C(=O)c1cccc3cccc2c13

Standard InChI:  InChI=1S/C31H23N5O3/c32-17-25-29(33)35(19-21-11-5-2-6-12-21)30(34-18-20-9-3-1-4-10-20)27(36(38)39)31(25)24-16-8-14-22-13-7-15-23(26(22)24)28(31)37/h1-16,34H,18-19,33H2

Standard InChI Key:  JWBKBWHGJDRYAQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3763417

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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: 513.56

Molecular Weight (Monoisotopic): 513.1801

AlogP: 4.72

#Rotatable Bonds: 6

Polar Surface Area: 125.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.00

CX LogP: 4.92

CX LogD: 4.92

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.28

Np Likeness Score: -0.62

References

1. Maryamabadi A, Hasaninejad A, Nowrouzi N, Mohebbi G, Asghari B..  (2016)  Application of PEG-400 as a green biodegradable polymeric medium for the catalyst-free synthesis of spiro-dihydropyridines and their use as acetyl and butyrylcholinesterase inhibitors.,  24  (6): [PMID:26879857] [10.1016/j.bmc.2016.02.019]

Source

Source(1):

• Scientific Literature