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

ID: ALA4574205

Chembl Id: CHEMBL4574205

PubChem CID: 155563681

Max Phase: Preclinical

Molecular Formula: C27H31N3O6S

Molecular Weight: 525.63

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H31N3O6S/c1-8-35-25(31)20-15(4)28-16(5)21(26(32)36-9-2)22(20)24-23(29-27-30(24)13-14(3)37-27)18-12-17(33-6)10-11-19(18)34-7/h10-13,22,28H,8-9H2,1-7H3

Standard InChI Key:  ZZGMXUFVIXDXGJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4574205

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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: 525.63

Molecular Weight (Monoisotopic): 525.1934

AlogP: 4.75

#Rotatable Bonds: 8

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: 3.52

CX LogP: 3.61

CX LogD: 3.61

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.42

Np Likeness Score: -0.83

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