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

ID: ALA3763820

Chembl Id: CHEMBL3763820

PubChem CID: 127025349

Max Phase: Preclinical

Molecular Formula: C18H17N7O5

Molecular Weight: 411.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CNC2=C([N+](=O)[O-])C3(C(=O)Nc4ccc([N+](=O)[O-])cc43)C(C#N)=C(N)N2C1

Standard InChI:  InChI=1S/C18H17N7O5/c1-17(2)7-21-15-13(25(29)30)18(11(6-19)14(20)23(15)8-17)10-5-9(24(27)28)3-4-12(10)22-16(18)26/h3-5,21H,7-8,20H2,1-2H3,(H,22,26)

Standard InChI Key:  IRGOUNOQCFYPKQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3763820

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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: 411.38

Molecular Weight (Monoisotopic): 411.1291

AlogP: 0.87

#Rotatable Bonds: 2

Polar Surface Area: 180.46

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.83

CX Basic pKa: 0.20

CX LogP: 0.96

CX LogD: 0.96

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -0.69

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