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

ID: ALA4535373

PubChem CID: 155548041

Max Phase: Preclinical

Molecular Formula: C24H24ClN3O4S

Molecular Weight: 485.99

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(-c2ccc(Cl)cc2)nc2sccn12

Standard InChI:  InChI=1S/C24H24ClN3O4S/c1-5-31-22(29)17-13(3)26-14(4)18(23(30)32-6-2)19(17)21-20(15-7-9-16(25)10-8-15)27-24-28(21)11-12-33-24/h7-12,19,26H,5-6H2,1-4H3

Standard InChI Key:  ITBBYCFGMVJUGY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   41.6244   -2.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   40.9132   -4.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   42.9414   -2.5416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.7549   -2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0118   -1.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3571   -1.2928    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   40.8059   -2.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4030   -1.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5853   -1.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1708   -2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5799   -3.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3963   -3.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5085   -4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8045   -4.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3536   -2.5216    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   45.7966   -4.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 30  1  0
 30 31  1  0
 27 32  1  0
 18 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4535373

   ---

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: 485.99

Molecular Weight (Monoisotopic): 485.1176

AlogP: 5.08

#Rotatable Bonds: 6

Polar Surface Area: 81.93

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.24

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.49

Np Likeness Score: -1.29

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