| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4115041
Max Phase: Preclinical
Molecular Formula: C46H73N7O7S
Molecular Weight: 868.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)C(NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C1CCCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
Standard InChI: InChI=1S/C46H73N7O7S/c1-6-33-27-46(33,42(58)50-61(59,60)51-24-14-15-25-51)49-39(55)35-28-45(43(4,5)44(45)22-16-23-44)29-53(35)41(57)37(32-19-10-11-20-32)48-40(56)36(31-17-8-7-9-18-31)47-38(54)34-21-12-13-26-52(34)30(2)3/h6,30-37H,1,7-29H2,2-5H3,(H,47,54)(H,48,56)(H,49,55)(H,50,58)/t33-,34+,35+,36?,37+,45-,46-/m1/s1
Standard InChI Key: FDOUVNQZILTIRX-WULKIWOCSA-N
Associated Targets(non-human)
Genome polyprotein 903 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: 868.20 | Molecular Weight (Monoisotopic): 867.5292 | AlogP: 4.30 | #Rotatable Bonds: 14 |
| Polar Surface Area: 177.33 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.85 | CX Basic pKa: 7.59 | CX LogP: 2.51 | CX LogD: 2.70 |
| Aromatic Rings: 0 | Heavy Atoms: 61 | QED Weighted: 0.19 | Np Likeness Score: -0.07 |
References
| 1. (2015) Organic compounds and their uses, |
Source
Source(1):