6'-amino-5-methyl-9'-nitro-2-oxo-1',2',3',4'-tetrahydrospiro[indoline-3,8'-pyrido[1,2-a]pyrimidine]-7'-carbonitrile

ID: ALA3764100

Chembl Id: CHEMBL3764100

PubChem CID: 127025338

Max Phase: Preclinical

Molecular Formula: C17H16N6O3

Molecular Weight: 352.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1)C1(C(=O)N2)C(C#N)=C(N)N2CCCNC2=C1[N+](=O)[O-]

Standard InChI:  InChI=1S/C17H16N6O3/c1-9-3-4-12-10(7-9)17(16(24)21-12)11(8-18)14(19)22-6-2-5-20-15(22)13(17)23(25)26/h3-4,7,20H,2,5-6,19H2,1H3,(H,21,24)

Standard InChI Key:  HFMWEPXRFXLNCU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3764100

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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: 352.35

Molecular Weight (Monoisotopic): 352.1284

AlogP: 0.63

#Rotatable Bonds: 1

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: 0.20

CX LogP: 0.56

CX LogD: 0.56

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.50

Np Likeness Score: -0.91

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