| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA213057
Max Phase: Preclinical
Molecular Formula: C17H13Cl3N2O
Molecular Weight: 367.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC1(Cc2ccccc2Cl)c2cc(Cl)c(Cl)cc2C2=NCCN21
Standard InChI: InChI=1S/C17H13Cl3N2O/c18-13-4-2-1-3-10(13)9-17(23)12-8-15(20)14(19)7-11(12)16-21-5-6-22(16)17/h1-4,7-8,23H,5-6,9H2
Standard InChI Key: CNMJEZRTSITUHZ-UHFFFAOYSA-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: 367.66 | Molecular Weight (Monoisotopic): 366.0093 | AlogP: 4.11 | #Rotatable Bonds: 2 |
| Polar Surface Area: 35.83 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.07 | CX Basic pKa: 4.02 | CX LogP: 4.70 | CX LogD: 4.70 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.87 | Np Likeness Score: -0.26 |
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] |
Source
Source(1):