| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5265800
Max Phase: Preclinical
Molecular Formula: C32H50O4
Molecular Weight: 498.75
Associated Items:
Representations
Canonical SMILES: C=C(C)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)C[C@H](OC(C)=O)C[C@](C)(C(=O)O)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12
Standard InChI: InChI=1S/C32H50O4/c1-19(2)22-11-14-28(4)23(22)12-15-31(7)25(28)9-10-26-29(5)17-21(36-20(3)33)18-30(6,27(34)35)24(29)13-16-32(26,31)8/h21-26H,1,9-18H2,2-8H3,(H,34,35)/t21-,22+,23-,24+,25+,26+,28-,29-,30-,31+,32+/m0/s1
Standard InChI Key: PQTVRBKMGZAFGP-IRXNQVMWSA-N
Associated Targets(non-human)
Human immunodeficiency virus type 1 protease 9113 Activities
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 498.75 | Molecular Weight (Monoisotopic): 498.3709 | AlogP: 7.66 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.45 | CX Basic pKa: | CX LogP: 6.92 | CX LogD: 4.07 |
| Aromatic Rings: 0 | Heavy Atoms: 36 | QED Weighted: 0.32 | Np Likeness Score: 2.40 |
References
| 1. Ghosh AK, Osswald HL, Prato G.. (2016) Recent Progress in the Development of HIV-1 Protease Inhibitors for the Treatment of HIV/AIDS., 59 (11): [PMID:26799988] [10.1021/acs.jmedchem.5b01697] |
Source
Source(1):