ID: ALA3644927
Chembl Id: CHEMBL3644927
PubChem CID: 53239166
Max Phase: Preclinical
Molecular Formula: C31H44BrN5O8S
Molecular Weight: 726.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC[C@H](NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Br)cc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
Standard InChI: InChI=1S/C31H44BrN5O8S/c1-5-8-23(25(38)28(40)33-20-13-14-20)34-27(39)24-17-36(46(43,44)22-15-11-19(32)12-16-22)18-37(24)29(41)26(31(2,3)4)35-30(42)45-21-9-6-7-10-21/h11-12,15-16,20-21,23-24,26H,5-10,13-14,17-18H2,1-4H3,(H,33,40)(H,34,39)(H,35,42)/t23-,24-,26+/m0/s1
Standard InChI Key: ZOGLSPIRSGZLEA-KYPHJKQUSA-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: 726.69 | Molecular Weight (Monoisotopic): 725.2094 | AlogP: 2.82 | #Rotatable Bonds: 12 |
| Polar Surface Area: 171.29 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.70 | CX Basic pKa: ┄ | CX LogP: 3.97 | CX LogD: 3.97 |
| Aromatic Rings: 1 | Heavy Atoms: 46 | QED Weighted: 0.28 | Np Likeness Score: -0.60 |
| 1. (2013) Antiviral compounds, |
Source(1):
