| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3670900
Max Phase: Preclinical
Molecular Formula: C34H46N4O6S
Molecular Weight: 638.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)N[C@@H](Cc2ccccc2C)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1O
Standard InChI: InChI=1S/C34H46N4O6S/c1-23(2)21-38(45(43,44)30-16-14-28(35)15-17-30)29(22-39)11-7-8-18-36-34(42)31(19-26-10-6-5-9-24(26)3)37-33(41)27-13-12-25(4)32(40)20-27/h5-6,9-10,12-17,20,23,29,31,39-40H,7-8,11,18-19,21-22,35H2,1-4H3,(H,36,42)(H,37,41)/t29-,31-/m0/s1
Standard InChI Key: BQTNMTPSQXOGPM-SMCANUKXSA-N
Associated Targets(non-human)
HIV protease 47 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: 638.83 | Molecular Weight (Monoisotopic): 638.3138 | AlogP: 3.93 | #Rotatable Bonds: 16 |
| Polar Surface Area: 162.06 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.20 | CX Basic pKa: 2.43 | CX LogP: 4.55 | CX LogD: 4.55 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.12 | Np Likeness Score: -0.69 |
References
| 1. (2014) Protease inhibitors, |
Source
Source(1):