2'-amino-1'-benzyl-6'-(benzylamino)-5,6-dibromo-5'-nitro-2-oxo-1'H,2H-spiro[acenaphthylene-1,4'-pyridine]-3'-carbonitrile

ID: ALA3765098

Chembl Id: CHEMBL3765098

PubChem CID: 127027142

Max Phase: Preclinical

Molecular Formula: C31H21Br2N5O3

Molecular Weight: 671.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#CC1=C(N)N(Cc2ccccc2)C(NCc2ccccc2)=C([N+](=O)[O-])C12C(=O)c1ccc(Br)c3c(Br)ccc2c13

Standard InChI:  InChI=1S/C31H21Br2N5O3/c32-23-13-11-20-25-21(12-14-24(33)26(23)25)31(28(20)39)22(15-34)29(35)37(17-19-9-5-2-6-10-19)30(27(31)38(40)41)36-16-18-7-3-1-4-8-18/h1-14,36H,16-17,35H2

Standard InChI Key:  YFAGHBJUUNOWSW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3765098

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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: 671.35

Molecular Weight (Monoisotopic): 669.0011

AlogP: 6.24

#Rotatable Bonds: 6

Polar Surface Area: 125.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.45

CX LogD: 6.45

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.18

Np Likeness Score: -0.55

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