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

ID: ALA3764714

Chembl Id: CHEMBL3764714

PubChem CID: 127028377

Max Phase: Preclinical

Molecular Formula: C22H19N5O3

Molecular Weight: 401.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CNC2=C([N+](=O)[O-])C3(C(=O)c4cccc5cccc3c45)C(C#N)=C(N)N2C1

Standard InChI:  InChI=1S/C22H19N5O3/c1-21(2)10-25-20-17(27(29)30)22(15(9-23)19(24)26(20)11-21)14-8-4-6-12-5-3-7-13(16(12)14)18(22)28/h3-8,25H,10-11,24H2,1-2H3

Standard InChI Key:  VMNAQCLDUQQPOY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3764714

   ---

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: 401.43

Molecular Weight (Monoisotopic): 401.1488

AlogP: 2.36

#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: 0.01

CX LogP: 2.33

CX LogD: 2.33

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.55

Np Likeness Score: -0.30

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