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ID: ALA3414870
Max Phase: Preclinical
Molecular Formula: C23H19NO5S
Molecular Weight: 421.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1
Standard InChI: InChI=1S/C23H19NO5S/c1-30(28,29)20-9-7-18(8-10-20)17-5-2-15(3-6-17)12-16-4-11-21-19(13-16)14-22(25)24(27)23(21)26/h2-11,13,27H,12,14H2,1H3
Standard InChI Key: SNIUCNZTNKUGJI-UHFFFAOYSA-N
Associated Targets(non-human)
pol Human immunodeficiency virus type 1 reverse transcriptase (18245 Activities)
gag-pol Moloney murine leukaemia virus Pol protein (89 Activities)
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pol Human immunodeficiency virus type 1 integrase (9041 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: 421.47 | Molecular Weight (Monoisotopic): 421.0984 | AlogP: 3.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 91.75 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.32 | CX Basic pKa: | CX LogP: 3.25 | CX LogD: 2.91 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.52 | Np Likeness Score: -0.37 |
References
| 1. Vernekar SK, Liu Z, Nagy E, Miller L, Kirby KA, Wilson DJ, Kankanala J, Sarafianos SG, Parniak MA, Wang Z.. (2015) Design, synthesis, biochemical, and antiviral evaluations of C6 benzyl and C6 biarylmethyl substituted 2-hydroxylisoquinoline-1,3-diones: dual inhibition against HIV reverse transcriptase-associated RNase H and polymerase with antiviral activities., 58 (2): [PMID:25522204] [10.1021/jm501132s] |
Source
Source(1):