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ID: ALA207474
Max Phase: Preclinical
Molecular Formula: C18H17ClN2O
Molecular Weight: 312.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC1(Cc2ccccc2Cl)c2ccccc2C2=NCCCN21
Standard InChI: InChI=1S/C18H17ClN2O/c19-16-9-4-1-6-13(16)12-18(22)15-8-3-2-7-14(15)17-20-10-5-11-21(17)18/h1-4,6-9,22H,5,10-12H2
Standard InChI Key: YQROPCZXOJFHHA-UHFFFAOYSA-N
Associated Targets(Human)
NFKB2 Tchem Nuclear factor NF-kappa-B complex (2307 Activities)
Associated Targets(non-human)
Adra1d Alpha-1d adrenergic receptor (1475 Activities)
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Adra1a Alpha-1a adrenergic receptor (3346 Activities)
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Adra1b Alpha-1b adrenergic receptor (2470 Activities)
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Human immunodeficiency virus (3636 Activities)
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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: 312.80 | Molecular Weight (Monoisotopic): 312.1029 | AlogP: 3.19 | #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: 12.16 | CX Basic pKa: 5.22 | CX LogP: 3.56 | CX LogD: 3.55 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.92 | Np Likeness Score: -0.09 |
References
| 1. del Olmo E, Barboza B, Ybarra MI, López-Pérez JL, Carrón R, Sevilla MA, Boselli C, San Feliciano A.. (2006) Vasorelaxant activity of phthalazinones and related compounds., 16 (10): [PMID:16513345] [10.1016/j.bmcl.2006.02.003] |
| 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):