ID: ALA3644928
Chembl Id: CHEMBL3644928
PubChem CID: 88934916
Max Phase: Preclinical
Molecular Formula: C30H42ClN7O8S
Molecular Weight: 696.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(c2cc(Cl)nc(OC)n2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
Standard InChI: InChI=1S/C30H42ClN7O8S/c1-6-17-14-30(17,26(41)36-47(43,44)19-11-12-19)35-24(39)20-15-37(22-13-21(31)32-27(33-22)45-5)16-38(20)25(40)23(29(2,3)4)34-28(42)46-18-9-7-8-10-18/h6,13,17-20,23H,1,7-12,14-16H2,2-5H3,(H,34,42)(H,35,39)(H,36,41)/t17-,20+,23-,30-/m1/s1
Standard InChI Key: UEMHOGATFRXCEX-ASHPUXMYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 696.23 | Molecular Weight (Monoisotopic): 695.2504 | AlogP: 1.87 | #Rotatable Bonds: 11 |
| Polar Surface Area: 189.23 | Molecular Species: ACID | HBA: 11 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.77 | CX Basic pKa: 2.97 | CX LogP: 2.77 | CX LogD: 2.27 |
| Aromatic Rings: 1 | Heavy Atoms: 47 | QED Weighted: 0.23 | Np Likeness Score: -0.31 |
| 1. (2013) Antiviral compounds, |
Source(1):
