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

ID: ALA3763232

Chembl Id: CHEMBL3763232

PubChem CID: 127027425

Max Phase: Preclinical

Molecular Formula: C18H17FN6O3

Molecular Weight: 384.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CNC2=C([N+](=O)[O-])C3(C(=O)Nc4ccc(F)cc43)C(C#N)=C(N)N2C1

Standard InChI:  InChI=1S/C18H17FN6O3/c1-17(2)7-22-15-13(25(27)28)18(11(6-20)14(21)24(15)8-17)10-5-9(19)3-4-12(10)23-16(18)26/h3-5,22H,7-8,21H2,1-2H3,(H,23,26)

Standard InChI Key:  OZQJWYBNHZBRBX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3763232

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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: 384.37

Molecular Weight (Monoisotopic): 384.1346

AlogP: 1.10

#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: 1.16

CX LogD: 1.16

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.49

Np Likeness Score: -0.86

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