5'-amino-8'-nitro-2-oxo-2',3'-dihydro-1'H,2H-spiro[acenaphthylene-1,7'-imidazo[1,2-a]pyridine]-6'-carbonitrile

ID: ALA3764433

Chembl Id: CHEMBL3764433

PubChem CID: 127038907

Max Phase: Preclinical

Molecular Formula: C19H13N5O3

Molecular Weight: 359.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#CC1=C(N)N2CCNC2=C([N+](=O)[O-])C12C(=O)c1cccc3cccc2c13

Standard InChI:  InChI=1S/C19H13N5O3/c20-9-13-17(21)23-8-7-22-18(23)15(24(26)27)19(13)12-6-2-4-10-3-1-5-11(14(10)12)16(19)25/h1-6,22H,7-8,21H2

Standard InChI Key:  PVKXLBKYESHPJV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3764433

   ---

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: 359.35

Molecular Weight (Monoisotopic): 359.1018

AlogP: 1.33

#Rotatable Bonds: 1

Polar Surface Area: 125.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.30

CX LogD: 1.30

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.58

Np Likeness Score: -0.64

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