ID: ALA3644939
Chembl Id: CHEMBL3644939
PubChem CID: 88934915
Max Phase: Preclinical
Molecular Formula: C34H49ClN8O7S
Molecular Weight: 749.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(c2cc(Cl)nc(N3CCCCC3)n2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
Standard InChI: InChI=1S/C34H49ClN8O7S/c1-5-21-18-34(21,30(46)40-51(48,49)23-13-14-23)39-28(44)24-19-42(26-17-25(35)36-31(37-26)41-15-9-6-10-16-41)20-43(24)29(45)27(33(2,3)4)38-32(47)50-22-11-7-8-12-22/h5,17,21-24,27H,1,6-16,18-20H2,2-4H3,(H,38,47)(H,39,44)(H,40,46)/t21-,24+,27-,34-/m1/s1
Standard InChI Key: HBTTVFZGTIVMDJ-LQSLMBRSSA-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: 749.33 | Molecular Weight (Monoisotopic): 748.3133 | AlogP: 2.85 | #Rotatable Bonds: 11 |
| Polar Surface Area: 183.24 | Molecular Species: ACID | HBA: 11 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.76 | CX Basic pKa: 5.29 | CX LogP: 3.43 | CX LogD: 3.39 |
| Aromatic Rings: 1 | Heavy Atoms: 51 | QED Weighted: 0.22 | Np Likeness Score: -0.45 |
| 1. (2013) Antiviral compounds, |
Source(1):
