6'-amino-5,6-dibromo-9'-nitro-2-oxo-1',2',3',4'-tetrahydro-2H-spiro[acenaphthylene-1,8'-pyrido[1,2-a]pyrimidine]-7'-carbonitrile

ID: ALA3764488

Chembl Id: CHEMBL3764488

PubChem CID: 127038878

Max Phase: Preclinical

Molecular Formula: C20H13Br2N5O3

Molecular Weight: 531.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#CC1=C(N)N2CCCNC2=C([N+](=O)[O-])C12C(=O)c1ccc(Br)c3c(Br)ccc2c13

Standard InChI:  InChI=1S/C20H13Br2N5O3/c21-12-4-2-9-14-10(3-5-13(22)15(12)14)20(17(9)28)11(8-23)18(24)26-7-1-6-25-19(26)16(20)27(29)30/h2-5,25H,1,6-7,24H2

Standard InChI Key:  VGPBJNURLOIXIG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3764488

   ---

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: 531.16

Molecular Weight (Monoisotopic): 528.9385

AlogP: 3.25

#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: 0.01

CX LogP: 2.89

CX LogD: 2.89

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.43

Np Likeness Score: -0.42

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