| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4059698
Max Phase: Preclinical
Molecular Formula: C36H48N6O10S
Molecular Weight: 756.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)C(C)C)cc2)cc1)C(C)C
Standard InChI: InChI=1S/C36H48N6O10S/c1-21(2)29(39-35(47)51-5)33(45)41-19-7-9-27(41)31(43)37-23-11-15-25(16-12-23)53(49,50)26-17-13-24(14-18-26)38-32(44)28-10-8-20-42(28)34(46)30(22(3)4)40-36(48)52-6/h11-18,21-22,27-30H,7-10,19-20H2,1-6H3,(H,37,43)(H,38,44)(H,39,47)(H,40,48)/t27-,28-,29+,30+/m0/s1
Standard InChI Key: HQUHGUNEVVUWLQ-VZNYXHRGSA-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: 756.88 | Molecular Weight (Monoisotopic): 756.3153 | AlogP: 3.14 | #Rotatable Bonds: 12 |
| Polar Surface Area: 209.62 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 16 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.20 | CX Basic pKa: | CX LogP: 2.82 | CX LogD: 2.82 |
| Aromatic Rings: 2 | Heavy Atoms: 53 | QED Weighted: 0.25 | Np Likeness Score: -0.73 |
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):