| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3921185
Max Phase: Preclinical
Molecular Formula: C27H42N6O6
Molecular Weight: 546.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(=O)NC[C@H](NC(=O)NC(C)(C)C)C(=O)N1CC2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C
Standard InChI: InChI=1S/C27H42N6O6/c1-7-18(34)29-12-17(31-25(39)32-26(2,3)4)24(38)33-13-15-19(27(15,5)6)20(33)23(37)30-16(21(35)22(28)36)11-14-9-8-10-14/h7,14-17,19-20H,1,8-13H2,2-6H3,(H2,28,36)(H,29,34)(H,30,37)(H2,31,32,39)/t15?,16?,17-,19-,20-/m0/s1
Standard InChI Key: SWJQTCTXGIEKDV-ZFHYAEIBSA-N
Associated Targets(non-human)
NS3 protease (56 Activities)
NS4A Hepatitis C virus serine protease, NS3/NS4A (1215 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
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: 546.67 | Molecular Weight (Monoisotopic): 546.3166 | AlogP: -0.03 | #Rotatable Bonds: 11 |
| Polar Surface Area: 179.80 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.27 | CX Basic pKa: | CX LogP: -0.07 | CX LogD: -0.07 |
| Aromatic Rings: 0 | Heavy Atoms: 39 | QED Weighted: 0.18 | Np Likeness Score: 0.11 |
References
| 1. (2016) HCV protease inhibitors and uses thereof, |
Source
Source(1):