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ID: ALA3621607
Max Phase: Preclinical
Molecular Formula: C26H18BrClN6OS
Molecular Weight: 577.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(N2Nc3onc(-c4ccccc4)c3C2c2ccc(Cl)cc2)sc1/N=N/c1ccc(Br)cc1
Standard InChI: InChI=1S/C26H18BrClN6OS/c1-15-25(31-30-20-13-9-18(27)10-14-20)36-26(29-15)34-23(17-7-11-19(28)12-8-17)21-22(33-35-24(21)32-34)16-5-3-2-4-6-16/h2-14,23,32H,1H3/b31-30+
Standard InChI Key: JZDNGRPIYKFPEA-NVQSTNCTSA-N
Associated Targets(Human)
CEM-SS 2428 Activities
MT4 17854 Activities
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Associated Targets(non-human)
Human immunodeficiency virus 1 70413 Activities
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Human immunodeficiency virus type 1 reverse transcriptase 18245 Activities
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Plasma 10718 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: 577.90 | Molecular Weight (Monoisotopic): 576.0135 | AlogP: 8.87 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.91 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.12 | CX Basic pKa: 1.14 | CX LogP: 9.25 | CX LogD: 9.25 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.21 | Np Likeness Score: -1.17 |
References
| 1. Gomha SM, Badrey MG, Abdalla MM, Arafa RK. (2014) Novel anti-HIV-1 NNRTIs based on a pyrazolo[4,3-d]isoxazole backbone scaffold: design, synthesis and insights into the molecular basis of action, 5 (11): [10.1039/C4MD00282B] |
Source
Source(1):