Diethyl 4-[6-(4-bromo-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

ID: ALA4565227

Chembl Id: CHEMBL4565227

PubChem CID: 155560191

Max Phase: Preclinical

Molecular Formula: C24H23BrN4O6S

Molecular Weight: 575.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(-c2ccc(Br)c([N+](=O)[O-])c2)nc2sccn12

Standard InChI:  InChI=1S/C24H23BrN4O6S/c1-5-34-22(30)17-12(3)26-13(4)18(23(31)35-6-2)19(17)21-20(27-24-28(21)9-10-36-24)14-7-8-15(25)16(11-14)29(32)33/h7-11,19,26H,5-6H2,1-4H3

Standard InChI Key:  GSMVXOLBVJOJIN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4565227

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 575.44

Molecular Weight (Monoisotopic): 574.0522

AlogP: 5.09

#Rotatable Bonds: 7

Polar Surface Area: 125.07

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.23

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.23

Np Likeness Score: -1.42

References

1. Leoni A, Frosini M, Locatelli A, Micucci M, Carotenuto C, Durante M, Cosconati S, Budriesi R..  (2019)  4-Imidazo[2,1-b]thiazole-1,4-DHPs and neuroprotection: preliminary study in hits searching.,  169  [PMID:30861492] [10.1016/j.ejmech.2019.02.075]

Source

Source(1):

• Scientific Literature