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

ID: ALA4445045

Chembl Id: CHEMBL4445045

PubChem CID: 155517578

Max Phase: Preclinical

Molecular Formula: C24H24BrN3O6S

Molecular Weight: 562.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2cc(Br)c(OC)cc2OC)nc2sccn12

Standard InChI:  InChI=1S/C24H24BrN3O6S/c1-11-17(22(29)33-5)19(18(12(2)26-11)23(30)34-6)21-20(27-24-28(21)7-8-35-24)13-9-14(25)16(32-4)10-15(13)31-3/h7-10,19,26H,1-6H3

Standard InChI Key:  PUPYYDKGQMYZFM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4445045

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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: 562.44

Molecular Weight (Monoisotopic): 561.0569

AlogP: 4.42

#Rotatable Bonds: 6

Polar Surface Area: 100.39

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.15

CX LogP: 3.02

CX LogD: 3.02

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.44

Np Likeness Score: -0.85

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