| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3927196
Max Phase: Preclinical
Molecular Formula: C30H46N4O7
Molecular Weight: 574.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=CC(=O)CC[C@H](NC(=O)OC(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/C30H46N4O7/c1-16(2)13-18(35)11-12-20(33-28(40)41-29(3,4)5)27(39)34-15-19-22(30(19,6)7)23(34)26(38)32-21(24(36)25(31)37)14-17-9-8-10-17/h13,17,19-23H,8-12,14-15H2,1-7H3,(H2,31,37)(H,32,38)(H,33,40)/t19?,20-,21?,22-,23-/m0/s1
Standard InChI Key: YHPGGDKFNAIFIV-AGYXVXSJSA-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: 574.72 | Molecular Weight (Monoisotopic): 574.3366 | AlogP: 2.41 | #Rotatable Bonds: 12 |
| Polar Surface Area: 164.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.20 | CX Basic pKa: | CX LogP: 2.60 | CX LogD: 2.60 |
| Aromatic Rings: 0 | Heavy Atoms: 41 | QED Weighted: 0.24 | Np Likeness Score: 0.51 |
References
| 1. (2016) HCV protease inhibitors and uses thereof, |
Source
Source(1):