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ID: ALA306101
Max Phase: Preclinical
Molecular Formula: C10H7NO3
Molecular Weight: 189.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1=CC(=O)c2ncccc2C1=O
Standard InChI: InChI=1S/C10H7NO3/c1-14-8-5-7(12)9-6(10(8)13)3-2-4-11-9/h2-5H,1H3
Standard InChI Key: AQEXJGOBLPCFIF-UHFFFAOYSA-N
Associated Targets(Human)
HEK-293T (167025 Activities)
MT4 (17854 Activities)
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CEM-SS (2428 Activities)
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Associated Targets(non-human)
Matrix protein P17 (35 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: 189.17 | Molecular Weight (Monoisotopic): 189.0426 | AlogP: 0.99 | #Rotatable Bonds: 1 |
| Polar Surface Area: 56.26 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.56 | CX LogP: 0.26 | CX LogD: 0.26 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.66 | Np Likeness Score: 1.12 |
References
| 1. Fryatt T, Goroski DT, Nilson ZD, Moody CJ, Beall HD.. (1999) Novel quinolinequinone antitumor agents: structure-metabolism studies with NAD(P)H:quinone oxidoreductase (NQO1)., 9 (15): [PMID:10465544] [10.1016/s0960-894x(99)00369-8] |
| 2. 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):