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

ID: ALA4470675

PubChem CID: 155534732

Max Phase: Preclinical

Molecular Formula: C26H28BrN3O6S

Molecular Weight: 590.50

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(-c2cc(OC)ccc2OC)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)16-11-15(33-5)9-10-17(16)34-6/h9-12,21,28H,7-8H2,1-6H3

Standard InChI Key:  LZOPCXDAJQPWIE-UHFFFAOYSA-N

Molfile:  

 
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   38.9250  -13.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5104  -14.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9195  -15.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7359  -15.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   37.6917  -15.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1304  -13.5759    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

  1. Parent:

    ALA4470675

    ---

Associated Targets(Human)

CACNA1C Tclin Voltage-gated L-type calcium channel (709 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Cacna1c Voltage-gated L-type calcium channel (1164 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Left atrium (264 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Right atrium (265 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Aorta (327 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Calculated Properties

Molecular Weight: 590.50Molecular Weight (Monoisotopic): 589.0882AlogP: 5.20#Rotatable Bonds: 8
Polar Surface Area: 100.39Molecular Species: NEUTRALHBA: 10HBD: 1
#RO5 Violations: 2HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 2.93CX LogP: 3.90CX LogD: 3.90
Aromatic Rings: 3Heavy Atoms: 37QED Weighted: 0.36Np 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