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ID: ALA81679
Max Phase: Preclinical
Molecular Formula: C9H5NO2
Molecular Weight: 159.14
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Isoquinoline-5,8-dione
Synonyms from Alternative Forms(1):
Canonical SMILES: O=C1C=CC(=O)c2cnccc21
Standard InChI: InChI=1S/C9H5NO2/c11-8-1-2-9(12)7-5-10-4-3-6(7)8/h1-5H
Standard InChI Key: CUPFSRUOCULQSY-UHFFFAOYSA-N
Associated Targets(Human)
HeLa (62764 Activities)
HEK-293T (167025 Activities)
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MT4 (17854 Activities)
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CEM-SS (2428 Activities)
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Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
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P388 (20296 Activities)
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Matrix protein P17 (35 Activities)
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gag Human immunodeficiency virus type 1 Gag protein (11 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
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Mechanisms of Action
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Properties
| Molecular Weight: 159.14 | Molecular Weight (Monoisotopic): 159.0320 | AlogP: 1.02 | #Rotatable Bonds: 0 |
| Polar Surface Area: 47.03 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.18 | CX LogP: 0.28 | CX LogD: 0.28 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.57 | Np Likeness Score: 0.29 |
References
| 1. Ryu CK, Jung SH, Lee JA, Kim HJ, Lee SH, Chung JH.. (1999) 6-arylamino-5,8-quinolinediones and 7-arylamino-5,8-isoquinolinediones as inhibitors of endothelium-dependent vasorelaxation., 9 (17): [PMID:10498190] [10.1016/s0960-894x(99)00411-4] |
| 2. Bernardo PH, Chai CL, Le Guen M, Smith GD, Waring P.. (2007) Structure-activity delineation of quinones related to the biologically active Calothrixin B., 17 (1): [PMID:17098429] [10.1016/j.bmcl.2006.09.090] |
| 3. Alfadhli A, Mack A, Harper L, Berk S, Ritchie C, Barklis E.. (2016) Analysis of quinolinequinone reactivity, cytotoxicity, and anti-HIV-1 properties., 24 (21): [PMID:27663546] [10.1016/j.bmc.2016.09.028] |
Source
Source(1):