The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
Your company account is blocked and you cannot place orders. If you have questions, please contact your company administrator.
Diethyl 4-[2-bromo-6-(2,5-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate ID: ALA4470675
PubChem CID: 155534732
Max Phase: Preclinical
Molecular Formula: C26H28BrN3O6S
Molecular Weight: 590.50
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(-c2cc(OC)ccc2OC)nc2sc(Br)cn12
Standard InChI: InChI=1S/C26H28BrN3O6S/c1-7-35-24(31)19-13(3)28-14(4)20(25(32)36-8-2)21(19)23-22(29-26-30(23)12-18(27)37-26)16-11-15(33-5)9-10-17(16)34-6/h9-12,21,28H,7-8H2,1-6H3
Standard InChI Key: LZOPCXDAJQPWIE-UHFFFAOYSA-N
Molfile:
RDKit 2D
37 40 0 0 0 0 0 0 0 0999 V2000
41.2180 -13.8140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40.9640 -14.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.6272 -15.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.9545 -16.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.3371 -16.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.6437 -16.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.9545 -17.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.3371 -17.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.6437 -17.8461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40.2529 -16.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.0387 -16.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.2446 -15.4317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43.0387 -15.4317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39.5595 -16.6451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43.7321 -16.6451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40.2529 -17.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.0387 -17.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.0352 -13.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.2811 -14.5890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43.0945 -14.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.3515 -13.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.6967 -13.3402 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
40.1456 -14.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.7427 -13.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.9250 -13.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.5104 -14.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.9195 -15.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.7359 -15.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.4434 -16.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.1571 -13.1676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39.7544 -12.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.5089 -15.9935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.6917 -15.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.1304 -13.5759 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
38.8482 -16.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.1441 -16.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.1475 -16.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18 1 2 0
1 2 1 0
2 3 2 0
3 19 1 0
5 6 1 0
6 4 1 0
7 4 2 0
8 9 1 0
9 7 1 0
3 6 1 0
10 4 1 0
11 5 1 0
12 10 2 0
13 11 2 0
14 10 1 0
15 11 1 0
16 7 1 0
17 8 1 0
8 5 2 0
18 19 1 0
19 20 1 0
20 21 2 0
21 22 1 0
22 18 1 0
2 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 23 1 0
15 29 1 0
24 30 1 0
30 31 1 0
27 32 1 0
32 33 1 0
21 34 1 0
14 35 1 0
35 36 1 0
29 37 1 0
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Calculated Properties Molecular Weight: 590.50Molecular Weight (Monoisotopic): 589.0882AlogP: 5.20#Rotatable Bonds: 8Polar Surface Area: 100.39Molecular Species: NEUTRALHBA: 10HBD: 1#RO5 Violations: 2HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski): 2CX Acidic pKa: ┄CX Basic pKa: 2.93CX LogP: 3.90CX LogD: 3.90Aromatic Rings: 3Heavy Atoms: 37QED Weighted: 0.36Np Likeness Score: -0.77
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 ]