ID: ALA3644940
Chembl Id: CHEMBL3644940
PubChem CID: 53236217
Max Phase: Preclinical
Molecular Formula: C36H48N8O8S
Molecular Weight: 752.90
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(c2cc(Nc3ccccc3)nc(OC)n2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
Standard InChI: InChI=1S/C36H48N8O8S/c1-6-22-19-36(22,32(47)42-53(49,50)25-16-17-25)41-30(45)26-20-43(28-18-27(38-33(39-28)51-5)37-23-12-8-7-9-13-23)21-44(26)31(46)29(35(2,3)4)40-34(48)52-24-14-10-11-15-24/h6-9,12-13,18,22,24-26,29H,1,10-11,14-17,19-21H2,2-5H3,(H,40,48)(H,41,45)(H,42,47)(H,37,38,39)/t22-,26+,29-,36-/m1/s1
Standard InChI Key: IWFZEHXHXFLURF-MMYBQADZSA-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: 752.90 | Molecular Weight (Monoisotopic): 752.3316 | AlogP: 2.96 | #Rotatable Bonds: 13 |
| Polar Surface Area: 201.26 | Molecular Species: ACID | HBA: 12 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.77 | CX Basic pKa: 6.51 | CX LogP: 2.24 | CX LogD: 3.43 |
| Aromatic Rings: 2 | Heavy Atoms: 53 | QED Weighted: 0.22 | Np Likeness Score: -0.42 |
| 1. (2013) Antiviral compounds, |
Source(1):
