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

ID: ALA3763973

Chembl Id: CHEMBL3763973

PubChem CID: 127028375

Max Phase: Preclinical

Molecular Formula: C27H21FN6O3

Molecular Weight: 496.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#CC1=C(N)N(Cc2ccccc2)C(NCc2ccccc2)=C([N+](=O)[O-])C12C(=O)Nc1ccc(F)cc12

Standard InChI:  InChI=1S/C27H21FN6O3/c28-19-11-12-22-20(13-19)27(26(35)32-22)21(14-29)24(30)33(16-18-9-5-2-6-10-18)25(23(27)34(36)37)31-15-17-7-3-1-4-8-17/h1-13,31H,15-16,30H2,(H,32,35)

Standard InChI Key:  SVQKKFWLVKQSLW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3763973

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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: 496.50

Molecular Weight (Monoisotopic): 496.1659

AlogP: 3.46

#Rotatable Bonds: 6

Polar Surface Area: 137.32

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.75

CX Basic pKa: 0.19

CX LogP: 3.75

CX LogD: 3.75

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.35

Np Likeness Score: -1.08

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