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Compounds
ALA272430

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

ID: ALA272430

Chembl Id: CHEMBL272430

PubChem CID: 24823727

Max Phase: Preclinical

Molecular Formula: C24H24ClN3O6S

Molecular Weight: 517.99

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2cc(OC)ccc2OC)nc2sc(Cl)cn12

Standard InChI: InChI=1S/C24H24ClN3O6S/c1-11-17(22(29)33-5)19(18(12(2)26-11)23(30)34-6)21-20(27-24-28(21)10-16(25)35-24)14-9-13(31-3)7-8-15(14)32-4/h7-10,19,26H,1-6H3

Standard InChI Key: JFVDJRZSLXVRDT-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA272430
Dimethyl 4-[2-chloro-6-(2,5-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Associated Targets(Human)

CFTR Tclin Cystic fibrosis transmembrane conductance regulator (2075 Activities)

Discover Target: CFTR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CACNA1C Tclin Voltage-gated L-type calcium channel (709 Activities)

Discover Target: CACNA1C

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Cacna1c Voltage-gated L-type calcium channel (1164 Activities)

Discover Target: Cacna1c

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 517.99	Molecular Weight (Monoisotopic): 517.1074	AlogP: 4.31	#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: 3.06	CX LogP: 3.03	CX LogD: 3.03
Aromatic Rings: 3	Heavy Atoms: 35	QED Weighted: 0.48	Np Likeness Score: -0.74

References

1. Budriesi R, Ioan P, Locatelli A, Cosconati S, Leoni A, Ugenti MP, Andreani A, Di Toro R, Bedini A, Spampinato S, Marinelli L, Novellino E, Chiarini A.. (2008) Imidazo[2,1-b]thiazole system: a scaffold endowing dihydropyridines with selective cardiodepressant activity., 51 (6): [PMID:18303827] [10.1021/jm070681+]
2. Budriesi R, Ioan P, Leoni A, Pedemonte N, Locatelli A, Micucci M, Chiarini A, Galietta LJ.. (2011) Cystic fibrosis: a new target for 4-Imidazo[2,1-b]thiazole-1,4-dihydropyridines., 54 (11): [PMID:21568323] [10.1021/jm200199r]
3. 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