ID: ALA3983582
Chembl Id: CHEMBL3983582
PubChem CID: 44814628
Max Phase: Preclinical
Molecular Formula: C36H50N8O7
Molecular Weight: 706.84
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CC(=O)NC[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1
Standard InChI: InChI=1S/C36H50N8O7/c1-3-9-25(31(46)35(50)40-23-14-15-23)41-34(49)30-24-13-8-12-22(24)20-44(30)36(51)27(19-39-28(45)4-2)42-33(48)29(21-10-6-5-7-11-21)43-32(47)26-18-37-16-17-38-26/h4,16-18,21-25,27,29-30H,2-3,5-15,19-20H2,1H3,(H,39,45)(H,40,50)(H,41,49)(H,42,48)(H,43,47)/t22-,24-,25-,27-,29-,30-/m0/s1
Standard InChI Key: DBUOUSUVJFJQEU-TXJVIYQKSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 706.84 | Molecular Weight (Monoisotopic): 706.3802 | AlogP: 0.70 | #Rotatable Bonds: 16 |
| Polar Surface Area: 208.66 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 15 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.69 | CX Basic pKa: 0.30 | CX LogP: 0.74 | CX LogD: 0.74 |
| Aromatic Rings: 1 | Heavy Atoms: 51 | QED Weighted: 0.12 | Np Likeness Score: -0.35 |
| 1. (2016) HCV protease inhibitors and uses thereof, |
Source(1):
