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

ID: ALA3765697

Chembl Id: CHEMBL3765697

PubChem CID: 127025348

Max Phase: Preclinical

Molecular Formula: C16H13N7O5

Molecular Weight: 383.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#CC1=C(N)N2CCCNC2=C([N+](=O)[O-])C12C(=O)Nc1ccc([N+](=O)[O-])cc12

Standard InChI:  InChI=1S/C16H13N7O5/c17-7-10-13(18)21-5-1-4-19-14(21)12(23(27)28)16(10)9-6-8(22(25)26)2-3-11(9)20-15(16)24/h2-3,6,19H,1,4-5,18H2,(H,20,24)

Standard InChI Key:  GINLDVRWRYODAL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3765697

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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: 383.32

Molecular Weight (Monoisotopic): 383.0978

AlogP: 0.23

#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: -0.01

CX LogD: -0.01

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: -0.93

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