Diallyl 4-[6-(2,5-dimethoxy-4-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

ID: ALA4448086

PubChem CID: 155519490

Max Phase: Preclinical

Molecular Formula: C28H28N4O8S

Molecular Weight: 580.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1c(-c2cc(OC)c([N+](=O)[O-])cc2OC)nc2sccn12

Standard InChI:  InChI=1S/C28H28N4O8S/c1-7-10-39-26(33)21-15(3)29-16(4)22(27(34)40-11-8-2)23(21)25-24(30-28-31(25)9-12-41-28)17-13-20(38-6)18(32(35)36)14-19(17)37-5/h7-9,12-14,23,29H,1-2,10-11H2,3-6H3

Standard InChI Key:  UZPAUTASJLUGSV-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  2  39   1  41  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4448086

   ---

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: 580.62

Molecular Weight (Monoisotopic): 580.1628

AlogP: 4.68

#Rotatable Bonds: 11

Polar Surface Area: 143.53

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.12

CX LogP: 3.66

CX LogD: 3.66

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.15

Np Likeness Score: -0.99

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