| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4468940
Max Phase: Preclinical
Molecular Formula: C26H28BrN3O6S
Molecular Weight: 590.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(-c2ccc(OC)c(OC)c2)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)15-9-10-16(33-5)17(11-15)34-6/h9-12,21,28H,7-8H2,1-6H3
Standard InChI Key: MLTNYLOIVMIPSC-UHFFFAOYSA-N
Associated Targets(Human)
CACNA1C Tclin Voltage-gated L-type calcium channel (709 Activities)
Associated Targets(non-human)
Cacna1c Voltage-gated L-type calcium channel (1164 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Left atrium (264 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Right atrium (265 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Aorta (327 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 590.50 | Molecular Weight (Monoisotopic): 589.0882 | AlogP: 5.20 | #Rotatable Bonds: 8 |
| Polar Surface Area: 100.39 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.03 | CX LogP: 3.90 | CX LogD: 3.90 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.36 | Np Likeness Score: -0.80 |
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):