| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4086217
Max Phase: Preclinical
Molecular Formula: C40H50N8O10S
Molecular Weight: 834.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(OS(=O)(=O)Oc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
Standard InChI: InChI=1S/C40H50N8O10S/c1-23(2)33(45-39(51)55-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)25-11-15-27(16-12-25)57-59(53,54)58-28-17-13-26(14-18-28)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)56-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
Standard InChI Key: GPRIRBNUORNSAF-CUPIEXAXSA-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: 834.95 | Molecular Weight (Monoisotopic): 834.3371 | AlogP: 5.26 | #Rotatable Bonds: 14 |
| Polar Surface Area: 227.24 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 4 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.16 | CX Basic pKa: 6.09 | CX LogP: 3.79 | CX LogD: 3.77 |
| Aromatic Rings: 4 | Heavy Atoms: 59 | QED Weighted: 0.13 | Np Likeness Score: -0.39 |
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):