6'-amino-5,6-dibromo-3',3'-dimethyl-9'-nitro-2-oxo-1',2',3',4'-tetrahydro-2H-spiro[acenaphthylene-1,8'-pyrido[1,2-a]pyrimidine]-7'-carbonitrile

ID: ALA3763832

Chembl Id: CHEMBL3763832

PubChem CID: 127027141

Max Phase: Preclinical

Molecular Formula: C22H17Br2N5O3

Molecular Weight: 559.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CNC2=C([N+](=O)[O-])C3(C(=O)c4ccc(Br)c5c(Br)ccc3c45)C(C#N)=C(N)N2C1

Standard InChI:  InChI=1S/C22H17Br2N5O3/c1-21(2)8-27-20-17(29(31)32)22(12(7-25)19(26)28(20)9-21)11-4-6-14(24)16-13(23)5-3-10(15(11)16)18(22)30/h3-6,27H,8-9,26H2,1-2H3

Standard InChI Key:  ZLLIOYYADYZYFM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3763832

   ---

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: 559.22

Molecular Weight (Monoisotopic): 556.9698

AlogP: 3.88

#Rotatable Bonds: 1

Polar Surface Area: 125.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.01

CX LogP: 3.87

CX LogD: 3.87

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.40

Np Likeness Score: -0.22

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