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

ID: ALA4575773

Chembl Id: CHEMBL4575773

PubChem CID: 155564199

Max Phase: Preclinical

Molecular Formula: C26H26Cl2N4O6S

Molecular Weight: 593.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)nc2sc(CC)cn12

Standard InChI:  InChI=1S/C26H26Cl2N4O6S/c1-6-14-11-31-23(22(30-26(31)39-14)15-9-18(32(35)36)17(28)10-16(15)27)21-19(24(33)37-7-2)12(4)29-13(5)20(21)25(34)38-8-3/h9-11,21,29H,6-8H2,1-5H3

Standard InChI Key:  QTHMHWSOILLJQO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4575773

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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: 593.49

Molecular Weight (Monoisotopic): 592.0950

AlogP: 6.20

#Rotatable Bonds: 8

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: 3.52

CX LogP: 5.52

CX LogD: 5.52

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.19

Np Likeness Score: -1.18

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