| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3670874
Max Phase: Preclinical
Molecular Formula: C33H43N5O6S
Molecular Weight: 637.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)N[C@H](C(=O)NCCCCC(C(N)=O)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C33H43N5O6S/c1-23(2)22-38(45(42,43)27-19-17-26(34)18-20-27)28(31(35)39)16-10-11-21-36-32(40)30(37-33(41)44-3)29(24-12-6-4-7-13-24)25-14-8-5-9-15-25/h4-9,12-15,17-20,23,28-30H,10-11,16,21-22,34H2,1-3H3,(H2,35,39)(H,36,40)(H,37,41)/t28?,30-/m0/s1
Standard InChI Key: MHWPVVNPUFZBSG-TXDWVUBVSA-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: 637.80 | Molecular Weight (Monoisotopic): 637.2934 | AlogP: 3.61 | #Rotatable Bonds: 16 |
| Polar Surface Area: 173.92 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 13.23 | CX Basic pKa: 2.40 | CX LogP: 3.61 | CX LogD: 3.61 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.14 | Np Likeness Score: -0.68 |
References
| 1. (2014) Protease inhibitors, |
Source
Source(1):