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

ID: ALA3763482

Chembl Id: CHEMBL3763482

PubChem CID: 127025340

Max Phase: Preclinical

Molecular Formula: C28H24N6O3

Molecular Weight: 492.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1)C1(C(=O)N2)C(C#N)=C(N)N(Cc2ccccc2)C(NCc2ccccc2)=C1[N+](=O)[O-]

Standard InChI:  InChI=1S/C28H24N6O3/c1-18-12-13-23-21(14-18)28(27(35)32-23)22(15-29)25(30)33(17-20-10-6-3-7-11-20)26(24(28)34(36)37)31-16-19-8-4-2-5-9-19/h2-14,31H,16-17,30H2,1H3,(H,32,35)

Standard InChI Key:  MEWMDKQOKDBFDU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3763482

   ---

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: 492.54

Molecular Weight (Monoisotopic): 492.1910

AlogP: 3.63

#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: 12.83

CX Basic pKa: 0.22

CX LogP: 4.12

CX LogD: 4.12

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.35

Np Likeness Score: -0.92

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