ID: ALA3360808
Chembl Id: CHEMBL3360808
PubChem CID: 118724505
Max Phase: Preclinical
Molecular Formula: C29H28N6O2S2
Molecular Weight: 556.72
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1c(/C(=C/C=C(\C#N)C(N)=O)N(C)C)sc2sc(/C(=C/C=C(\C#N)C(N)=O)N(C)C)c(-c3ccccc3)c12
Standard InChI: InChI=1S/C29H28N6O2S2/c1-17-23-24(18-9-7-6-8-10-18)26(22(35(4)5)14-12-20(16-31)28(33)37)39-29(23)38-25(17)21(34(2)3)13-11-19(15-30)27(32)36/h6-14H,1-5H3,(H2,32,36)(H2,33,37)/b19-11+,20-12+,21-13-,22-14-
Standard InChI Key: WAYYYURDMSSCKV-WREAWEFVSA-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: 556.72 | Molecular Weight (Monoisotopic): 556.1715 | AlogP: 4.61 | #Rotatable Bonds: 9 |
| Polar Surface Area: 140.24 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.28 | CX LogP: 3.65 | CX LogD: 3.38 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.22 | Np Likeness Score: -0.38 |
| 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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