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

ID: ALA4468742

Chembl Id: CHEMBL4468742

PubChem CID: 155533426

Max Phase: Preclinical

Molecular Formula: C24H23ClFN3O4S

Molecular Weight: 503.98

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(-c2ccc(F)cc2)nc2sc(Cl)cn12

Standard InChI:  InChI=1S/C24H23ClFN3O4S/c1-5-32-22(30)17-12(3)27-13(4)18(23(31)33-6-2)19(17)21-20(14-7-9-15(26)10-8-14)28-24-29(21)11-16(25)34-24/h7-11,19,27H,5-6H2,1-4H3

Standard InChI Key:  FSFOFSPWGQELOE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4468742

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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: 503.98

Molecular Weight (Monoisotopic): 503.1082

AlogP: 5.22

#Rotatable Bonds: 6

Polar Surface Area: 81.93

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.16

CX LogP: 4.20

CX LogD: 4.20

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: -1.15

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