| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4170170
Max Phase: Preclinical
Molecular Formula: C9H10O4
Molecular Weight: 182.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(O)c(O)c(O)c2c1COC2
Standard InChI: InChI=1S/C9H10O4/c1-4-5-2-13-3-6(5)8(11)9(12)7(4)10/h10-12H,2-3H2,1H3
Standard InChI Key: VPYMCXHMAIDUNK-UHFFFAOYSA-N
Associated Targets(Human)
SUP-T1 191 Activities
Associated Targets(non-human)
Human immunodeficiency virus 1 70413 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: Yes | 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: 182.18 | Molecular Weight (Monoisotopic): 182.0579 | AlogP: 1.14 | #Rotatable Bonds: 0 |
| Polar Surface Area: 69.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.88 | CX Basic pKa: | CX LogP: 1.20 | CX LogD: 1.19 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.53 | Np Likeness Score: 1.23 |
References
| 1. Pang X, Zhao JY, Fang XM, Zhang T, Zhang DW, Liu HY, Su J, Cen S, Yu LY.. (2017) Metabolites from the Plant Endophytic Fungus Aspergillus sp. CPCC 400735 and Their Anti-HIV Activities., 80 (10): [PMID:29016131] [10.1021/acs.jnatprod.6b00878] |
Source
Source(1):