| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282058
Max Phase: Preclinical
Molecular Formula: C35H51NO8
Molecular Weight: 613.79
Associated Items:
Representations
Canonical SMILES: C[C@H](CCC(=O)N[C@H](CC(=O)OCc1ccccc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Standard InChI: InChI=1S/C35H51NO8/c1-20(9-12-30(40)36-27(33(42)43)18-31(41)44-19-21-7-5-4-6-8-21)24-10-11-25-32-26(17-29(39)35(24,25)3)34(2)14-13-23(37)15-22(34)16-28(32)38/h4-8,20,22-29,32,37-39H,9-19H2,1-3H3,(H,36,40)(H,42,43)/t20-,22+,23-,24-,25+,26+,27-,28-,29+,32+,34+,35-/m1/s1
Standard InChI Key: VBOOPZZNLVSFIF-USAQDYOXSA-N
Associated Targets(non-human)
Human immunodeficiency virus type 1 protease 9113 Activities
Molecule Features
| Natural Product: No | 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: 613.79 | Molecular Weight (Monoisotopic): 613.3615 | AlogP: 4.07 | #Rotatable Bonds: 10 |
| Polar Surface Area: 153.39 | Molecular Species: ACID | HBA: 7 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.68 | CX Basic pKa: | CX LogP: 3.17 | CX LogD: -0.14 |
| Aromatic Rings: 1 | Heavy Atoms: 44 | QED Weighted: 0.25 | Np Likeness Score: 1.72 |
References
| 1. Singla P, Salunke DB.. (2020) Recent advances in steroid amino acid conjugates: Old scaffolds with new dimensions., 187 [PMID:31830636] [10.1016/j.ejmech.2019.111909] |
Source
Source(1):