| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4173552
Max Phase: Preclinical
Molecular Formula: C19H15NO2
Molecular Weight: 289.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc2c1ccc1c3c(c4ocnc4c12)[C@@H](C)CO3
Standard InChI: InChI=1S/C19H15NO2/c1-10-4-3-5-13-12(10)6-7-14-16(13)17-19(22-9-20-17)15-11(2)8-21-18(14)15/h3-7,9,11H,8H2,1-2H3/t11-/m0/s1
Standard InChI Key: HYGADCBNYXSYKE-NSHDSACASA-N
Associated Targets(Human)
HEK293 82097 Activities
Associated Targets(non-human)
Human immunodeficiency virus 1 70413 Activities
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Murine leukemia virus 47 Activities
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Human immunodeficiency virus type 1 Tat protein 1183 Activities
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Molecule Features
| Natural Product: No | 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 |
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Properties
| Molecular Weight: 289.33 | Molecular Weight (Monoisotopic): 289.1103 | AlogP: 4.94 | #Rotatable Bonds: 0 |
| Polar Surface Area: 35.26 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.35 | CX LogP: 4.06 | CX LogD: 4.06 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.43 | Np Likeness Score: 1.13 |
References
| 1. Zhang D, Guo J, Zhang M, Liu X, Ba M, Tao X, Yu L, Guo Y, Dai J.. (2017) Oxazole-Containing Diterpenoids from Cell Cultures of Salvia miltiorrhiza and Their Anti-HIV-1 Activities., 80 (12): [PMID:29185738] [10.1021/acs.jnatprod.7b00659] |
Source
Source(1):