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

ID: ALA3764679

Chembl Id: CHEMBL3764679

PubChem CID: 127025337

Max Phase: Preclinical

Molecular Formula: C16H14N6O3

Molecular Weight: 338.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1)C1(C(=O)N2)C(C#N)=C(N)N2CCNC2=C1[N+](=O)[O-]

Standard InChI:  InChI=1S/C16H14N6O3/c1-8-2-3-11-9(6-8)16(15(23)20-11)10(7-17)13(18)21-5-4-19-14(21)12(16)22(24)25/h2-3,6,19H,4-5,18H2,1H3,(H,20,23)

Standard InChI Key:  DFSIBEALBHGSCF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3764679

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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: 338.33

Molecular Weight (Monoisotopic): 338.1127

AlogP: 0.24

#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: 0.18

CX LogP: 0.50

CX LogD: 0.50

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.49

Np Likeness Score: -1.06

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