| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4067430
Max Phase: Preclinical
Molecular Formula: C42H44N6O12S
Molecular Weight: 856.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(OS(=O)(=O)Oc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)c3ccccc3)cc2)cc1)c1ccccc1
Standard InChI: InChI=1S/C42H44N6O12S/c1-57-41(53)45-35(27-11-5-3-6-12-27)39(51)47-25-9-15-33(47)37(49)43-29-17-21-31(22-18-29)59-61(55,56)60-32-23-19-30(20-24-32)44-38(50)34-16-10-26-48(34)40(52)36(46-42(54)58-2)28-13-7-4-8-14-28/h3-8,11-14,17-24,33-36H,9-10,15-16,25-26H2,1-2H3,(H,43,49)(H,44,50)(H,45,53)(H,46,54)/t33-,34-,35+,36+/m0/s1
Standard InChI Key: PGWVEEIRIHMXQV-CLLHQPRTSA-N
Associated Targets(Human)
Huh7.5.1 171 Activities
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: 856.91 | Molecular Weight (Monoisotopic): 856.2738 | AlogP: 4.44 | #Rotatable Bonds: 14 |
| Polar Surface Area: 228.08 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 18 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.49 | CX Basic pKa: | CX LogP: 4.08 | CX LogD: 4.08 |
| Aromatic Rings: 4 | Heavy Atoms: 61 | QED Weighted: 0.14 | Np Likeness Score: -0.57 |
References
| 1. You Y, Kim HS, Bae IH, Lee SG, Jee MH, Keum G, Jang SK, Kim BM.. (2017) New potent biaryl sulfate-based hepatitis C virus inhibitors., 125 [PMID:27657807] [10.1016/j.ejmech.2016.09.031] |
Source
Source(1):