| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5195163
Max Phase: Preclinical
Molecular Formula: C19H22O5
Molecular Weight: 330.38
Associated Items:
Representations
Canonical SMILES: C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@H](C(C)(C)O)[C@H]3O
Standard InChI: InChI=1S/C19H22O5/c1-6-18(2,3)12-8-10-7-11-14(9-13(10)24-17(12)21)23-16(15(11)20)19(4,5)22/h6-9,15-16,20,22H,1H2,2-5H3/t15-,16-/m0/s1
Standard InChI Key: HIYFSEDSEURCQW-HOTGVXAUSA-N
Associated Targets(Human)
C8166 1658 Activities
Associated Targets(non-human)
Human immunodeficiency virus type 1 reverse transcriptase 18245 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 330.38 | Molecular Weight (Monoisotopic): 330.1467 | AlogP: 2.82 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.05 | CX Basic pKa: | CX LogP: 2.38 | CX LogD: 2.38 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.67 | Np Likeness Score: 2.37 |
References
| 1. Popović-Djordjević J, Quispe C, Giordo R, Kostić A, Katanić Stanković JS, Tsouh Fokou PV, Carbone K, Martorell M, Kumar M, Pintus G, Sharifi-Rad J, Docea AO, Calina D.. (2022) Natural products and synthetic analogues against HIV: A perspective to develop new potential anti-HIV drugs., 233 [PMID:35276425] [10.1016/j.ejmech.2022.114217] |
Source
Source(1):