| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4556107
Max Phase: Preclinical
Molecular Formula: C25H36N2O5S
Molecular Weight: 476.64
Molecule Type: Unknown
Associated Items:
Representations
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
Associated Targets(non-human)
NS5A Nonstructural protein 5A (2812 Activities)
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: 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: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| 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 |
References
| 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] |
Source
Source(1):