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

ID: ALA4465896

Chembl Id: CHEMBL4465896

PubChem CID: 155531639

Max Phase: Preclinical

Molecular Formula: C26H28BrN3O6S

Molecular Weight: 590.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(-c2cc(OC)cc(OC)c2)nc2sc(Br)cn12

Standard InChI:  InChI=1S/C26H28BrN3O6S/c1-7-35-24(31)19-13(3)28-14(4)20(25(32)36-8-2)21(19)23-22(29-26-30(23)12-18(27)37-26)15-9-16(33-5)11-17(10-15)34-6/h9-12,21,28H,7-8H2,1-6H3

Standard InChI Key:  XWCULRDBMPNPHY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4465896

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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: 590.50

Molecular Weight (Monoisotopic): 589.0882

AlogP: 5.20

#Rotatable Bonds: 8

Polar Surface Area: 100.39

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.02

CX LogP: 3.90

CX LogD: 3.90

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.36

Np Likeness Score: -0.77

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