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ID: ALA3621608
Max Phase: Preclinical
Molecular Formula: C27H21ClN6O2S
Molecular Weight: 529.03
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/N=N/c2sc(N3Nc4onc(-c5ccccc5)c4C3c3ccc(Cl)cc3)nc2C)cc1
Standard InChI: InChI=1S/C27H21ClN6O2S/c1-16-26(31-30-20-12-14-21(35-2)15-13-20)37-27(29-16)34-24(18-8-10-19(28)11-9-18)22-23(33-36-25(22)32-34)17-6-4-3-5-7-17/h3-15,24,32H,1-2H3/b31-30+
Standard InChI Key: SAFIGQSDYWPSHK-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: 529.03 | Molecular Weight (Monoisotopic): 528.1135 | AlogP: 8.12 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.14 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.12 | CX Basic pKa: 1.17 | CX LogP: 8.33 | CX LogD: 8.33 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.22 | Np Likeness Score: -1.07 |
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):