ID: ALA4556107
Chembl Id: CHEMBL4556107
PubChem CID: 56598007
Max Phase: Preclinical
Molecular Formula: C25H36N2O5S
Molecular Weight: 476.64
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COC[C@@H](C(=O)N(C)C)N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1
Standard InChI: InChI=1S/C25H36N2O5S/c1-16-8-10-17(11-9-16)22(28)27(20(15-32-7)23(29)26(5)6)19-14-18(12-13-25(2,3)4)33-21(19)24(30)31/h14,16-17,20H,8-11,15H2,1-7H3,(H,30,31)/t16-,17-,20-/m0/s1
Standard InChI Key: RDLZEHWGJJINRA-ZWOKBUDYSA-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: Unknown | 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: 476.64 | Molecular Weight (Monoisotopic): 476.2345 | AlogP: 4.11 | #Rotatable Bonds: 7 |
| Polar Surface Area: 87.15 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.57 | CX Basic pKa: ┄ | CX LogP: 4.48 | CX LogD: 1.13 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.60 | Np Likeness Score: -0.47 |
| 1. Court JJ, Poisson C, Ardzinski A, Bilimoria D, Chan L, Chandupatla K, Chauret N, Collier PN, Das SK, Denis F, Dorsch W, Iyer G, Lauffer D, L'Heureux L, Li P, Luisi BS, Mani N, Nanthakumar S, Nicolas O, Rao BG, Ronkin S, Selliah S, Shawgo RS, Tang Q, Waal ND, Yannopoulos CG, Green J.. (2016) Discovery of Novel Thiophene-Based, Thumb Pocket 2 Allosteric Inhibitors of the Hepatitis C NS5B Polymerase with Improved Potency and Physicochemical Profiles., 59 (13): [PMID:27366941] [10.1021/acs.jmedchem.6b00541] |
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