ID: ALA3360801
Chembl Id: CHEMBL3360801
PubChem CID: 118724498
Max Phase: Preclinical
Molecular Formula: C23H14N4S2
Molecular Weight: 410.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=C(C#N)C#N)c1sc2sc(C(C)=C(C#N)C#N)c(-c3ccccc3)c2c1C
Standard InChI: InChI=1S/C23H14N4S2/c1-13(17(9-24)10-25)21-15(3)19-20(16-7-5-4-6-8-16)22(29-23(19)28-21)14(2)18(11-26)12-27/h4-8H,1-3H3
Standard InChI Key: ABACVNBMJVTAOK-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 410.53 | Molecular Weight (Monoisotopic): 410.0660 | AlogP: 6.58 | #Rotatable Bonds: 3 |
| Polar Surface Area: 95.16 | Molecular Species: ┄ | HBA: 6 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 6.41 | CX LogD: 6.41 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.46 | Np Likeness Score: -0.35 |
| 1. Mabkhot YN, Barakat A, Yousuf S, Choudhary MI, Frey W, Ben Hadda T, Mubarak MS.. (2014) Substituted thieno[2,3-b]thiophenes and related congeners: Synthesis, β-glucuronidase inhibition activity, crystal structure, and POM analyses., 22 (23): [PMID:25245672] [10.1016/j.bmc.2014.08.014] |
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