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

ID: ALA3763609

Chembl Id: CHEMBL3763609

PubChem CID: 127037869

Max Phase: Preclinical

Molecular Formula: C15H11FN6O3

Molecular Weight: 342.29

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H11FN6O3/c16-7-1-2-10-8(5-7)15(14(23)20-10)9(6-17)12(18)21-4-3-19-13(21)11(15)22(24)25/h1-2,5,19H,3-4,18H2,(H,20,23)

Standard InChI Key:  MGUINACFKDKBAG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3763609

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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: 342.29

Molecular Weight (Monoisotopic): 342.0877

AlogP: 0.07

#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: 12.75

CX Basic pKa: 0.18

CX LogP: 0.13

CX LogD: 0.13

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.49

Np Likeness Score: -1.30

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