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

ID: ALA4450192

Chembl Id: CHEMBL4450192

PubChem CID: 155520951

Max Phase: Preclinical

Molecular Formula: C25H25ClN4O6S

Molecular Weight: 545.02

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(-c2ccc(Cl)c([N+](=O)[O-])c2)nc2sc(C)cn12

Standard InChI:  InChI=1S/C25H25ClN4O6S/c1-6-35-23(31)18-13(4)27-14(5)19(24(32)36-7-2)20(18)22-21(28-25-29(22)11-12(3)37-25)15-8-9-16(26)17(10-15)30(33)34/h8-11,20,27H,6-7H2,1-5H3

Standard InChI Key:  ZQGPQYUMWPOYMF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4450192

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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: 545.02

Molecular Weight (Monoisotopic): 544.1183

AlogP: 5.29

#Rotatable Bonds: 7

Polar Surface Area: 125.07

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.60

CX LogP: 4.47

CX LogD: 4.47

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.24

Np Likeness Score: -1.38

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