ID: ALA3360807
Chembl Id: CHEMBL3360807
PubChem CID: 118724504
Max Phase: Preclinical
Molecular Formula: C29H22N4O2S2
Molecular Weight: 522.66
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1nc(-c2sc3sc(-c4ccc(C#N)c(OCC)n4)c(-c4ccccc4)c3c2C)ccc1C#N
Standard InChI: InChI=1S/C29H22N4O2S2/c1-4-34-27-19(15-30)11-13-21(32-27)25-17(3)23-24(18-9-7-6-8-10-18)26(37-29(23)36-25)22-14-12-20(16-31)28(33-22)35-5-2/h6-14H,4-5H2,1-3H3
Standard InChI Key: WOBKEYKVAUKBOD-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: 522.66 | Molecular Weight (Monoisotopic): 522.1184 | AlogP: 7.60 | #Rotatable Bonds: 7 |
| Polar Surface Area: 91.82 | Molecular Species: NEUTRAL | HBA: 8 | HBD: ┄ |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 8.07 | CX LogD: 8.07 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.22 | Np Likeness Score: -0.74 |
| 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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