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

ID: ALA3764376

Chembl Id: CHEMBL3764376

PubChem CID: 127027424

Max Phase: Preclinical

Molecular Formula: C16H13FN6O3

Molecular Weight: 356.32

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H13FN6O3/c17-8-2-3-11-9(6-8)16(15(24)21-11)10(7-18)13(19)22-5-1-4-20-14(22)12(16)23(25)26/h2-3,6,20H,1,4-5,19H2,(H,21,24)

Standard InChI Key:  WZWFOPHCKXYHRB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3764376

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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: 356.32

Molecular Weight (Monoisotopic): 356.1033

AlogP: 0.46

#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: 0.20

CX LogP: 0.19

CX LogD: 0.19

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.49

Np Likeness Score: -1.14

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