| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196422
Max Phase: Preclinical
Molecular Formula: C14H14O4
Molecular Weight: 246.26
Associated Items:
Representations
Canonical SMILES: CC1(C)CCc2cc3cc(O)c(=O)oc3cc2O1
Standard InChI: InChI=1S/C14H14O4/c1-14(2)4-3-8-5-9-6-10(15)13(16)17-11(9)7-12(8)18-14/h5-7,15H,3-4H2,1-2H3
Standard InChI Key: GHLXOGGOMAGDQS-UHFFFAOYSA-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: 246.26 | Molecular Weight (Monoisotopic): 246.0892 | AlogP: 2.60 | #Rotatable Bonds: 0 |
| Polar Surface Area: 59.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.96 | CX Basic pKa: | CX LogP: 2.56 | CX LogD: 2.56 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.73 | Np Likeness Score: 1.46 |
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):