| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4115380
Max Phase: Preclinical
Molecular Formula: C44H73N7O7S
Molecular Weight: 844.18
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)C1CCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC
Standard InChI: InChI=1S/C44H73N7O7S/c1-11-30-25-44(30,39(56)48-59(57,58)49(12-2)13-3)47-36(53)32-26-43(41(9,10)42(43)22-18-23-42)27-51(32)38(55)34(40(6,7)8)46-37(54)33(29-19-14-15-20-29)45-35(52)31-21-16-17-24-50(31)28(4)5/h11,28-34H,1,12-27H2,2-10H3,(H,45,52)(H,46,54)(H,47,53)(H,48,56)/t30-,31+,32+,33?,34-,43-,44-/m1/s1
Standard InChI Key: OJIHYRADUMQJCL-NYESPQOFSA-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: 844.18 | Molecular Weight (Monoisotopic): 843.5292 | AlogP: 4.02 | #Rotatable Bonds: 15 |
| 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: 2.33 | CX LogD: 2.52 |
| Aromatic Rings: 0 | Heavy Atoms: 59 | QED Weighted: 0.18 | Np Likeness Score: 0.06 |
References
| 1. (2015) Organic compounds and their uses, |
Source
Source(1):