5-amino-5',8-dinitro-2'-oxo-2,3-dihydro-1H-spiro[imidazo[1,2-a]pyridine-7,3'-indoline]-6-carbonitrile

ID: ALA3765569

Chembl Id: CHEMBL3765569

PubChem CID: 127025347

Max Phase: Preclinical

Molecular Formula: C15H11N7O5

Molecular Weight: 369.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#CC1=C(N)N2CCNC2=C([N+](=O)[O-])C12C(=O)Nc1ccc([N+](=O)[O-])cc12

Standard InChI:  InChI=1S/C15H11N7O5/c16-6-9-12(17)20-4-3-18-13(20)11(22(26)27)15(9)8-5-7(21(24)25)1-2-10(8)19-14(15)23/h1-2,5,18H,3-4,17H2,(H,19,23)

Standard InChI Key:  FUKKZBFSDYCCEM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3765569

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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: 369.30

Molecular Weight (Monoisotopic): 369.0822

AlogP: -0.16

#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: 0.18

CX LogP: -0.07

CX LogD: -0.07

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.47

Np Likeness Score: -1.07

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