| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4063672
Max Phase: Preclinical
Molecular Formula: C38H52N6O12S
Molecular Weight: 816.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc(OS(=O)(=O)Oc2cccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)(C)C)c2)c1)C(C)(C)C
Standard InChI: InChI=1S/C38H52N6O12S/c1-37(2,3)29(41-35(49)53-7)33(47)43-19-11-17-27(43)31(45)39-23-13-9-15-25(21-23)55-57(51,52)56-26-16-10-14-24(22-26)40-32(46)28-18-12-20-44(28)34(48)30(38(4,5)6)42-36(50)54-8/h9-10,13-16,21-22,27-30H,11-12,17-20H2,1-8H3,(H,39,45)(H,40,46)(H,41,49)(H,42,50)/t27-,28-,29+,30+/m0/s1
Standard InChI Key: FLVQMZTZTPXHFP-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: 816.93 | Molecular Weight (Monoisotopic): 816.3364 | AlogP: 3.79 | #Rotatable Bonds: 12 |
| 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: 12.40 | CX Basic pKa: | CX LogP: 3.87 | CX LogD: 3.87 |
| Aromatic Rings: 2 | Heavy Atoms: 57 | QED Weighted: 0.24 | Np Likeness Score: -0.46 |
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):