| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA209688
Max Phase: Preclinical
Molecular Formula: C15H9ClO2
Molecular Weight: 256.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1O/C(=C\c2ccccc2Cl)c2ccccc21
Standard InChI: InChI=1S/C15H9ClO2/c16-13-8-4-1-5-10(13)9-14-11-6-2-3-7-12(11)15(17)18-14/h1-9H/b14-9-
Standard InChI Key: INTTUERXXXDBTF-ZROIWOOFSA-N
Associated Targets(Human)
NFKB2 Tchem Nuclear factor NF-kappa-B complex (2307 Activities)
Associated Targets(non-human)
Human immunodeficiency virus (3636 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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tat Human immunodeficiency virus type 1 Tat protein (75 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 |
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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: 256.69 | Molecular Weight (Monoisotopic): 256.0291 | AlogP: 4.01 | #Rotatable Bonds: 1 |
| Polar Surface Area: 26.30 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.96 | CX LogD: 3.96 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.72 | Np Likeness Score: -0.39 |
References
| 1. Bedoya LM, del Olmo E, Sancho R, Barboza B, Beltrán M, García-Cadenas AE, Sánchez-Palomino S, López-Pérez JL, Muñoz E, San Feliciano A, Alcamí J.. (2006) Anti-HIV activity of stilbene-related heterocyclic compounds., 16 (15): [PMID:16713260] [10.1016/j.bmcl.2006.04.087] |
| 2. Bedoya LM, del Olmo E, Sancho R, Barboza B, Beltrán M, García-Cadenas AE, Sánchez-Palomino S, López-Pérez JL, Muñoz E, San Feliciano A, Alcamí J.. (2006) Anti-HIV activity of stilbene-related heterocyclic compounds., 16 (15): [PMID:16713260] [10.1016/j.bmcl.2006.04.087] |
Source
Source(1):