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

ID: ALA3764065

Chembl Id: CHEMBL3764065

PubChem CID: 127028379

Max Phase: Preclinical

Molecular Formula: C19H11Br2N5O3

Molecular Weight: 517.14

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#CC1=C(N)N2CCNC2=C([N+](=O)[O-])C12C(=O)c1ccc(Br)c3c(Br)ccc2c13

Standard InChI:  InChI=1S/C19H11Br2N5O3/c20-11-3-1-8-13-9(2-4-12(21)14(11)13)19(16(8)27)10(7-22)17(23)25-6-5-24-18(25)15(19)26(28)29/h1-4,24H,5-6,23H2

Standard InChI Key:  AFZXKZSXWLRMLE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3764065

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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: 517.14

Molecular Weight (Monoisotopic): 514.9229

AlogP: 2.86

#Rotatable Bonds: 1

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: ┄

CX LogP: 2.83

CX LogD: 2.83

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.44

Np Likeness Score: -0.53

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