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ID: ALA4449320
Max Phase: Preclinical
Molecular Formula: C11H8N2O3
Molecular Weight: 216.20
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)NC1=CC(=O)c2cccnc2C1=O
Standard InChI: InChI=1S/C11H8N2O3/c1-6(14)13-8-5-9(15)7-3-2-4-12-10(7)11(8)16/h2-5H,1H3,(H,13,14)
Standard InChI Key: BKHJEZPLHJQTQS-UHFFFAOYSA-N
Associated Targets(Human)
S100A4 Tchem Protein S100-A4 (87 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)
Matrix protein P17 (35 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 216.20 | Molecular Weight (Monoisotopic): 216.0535 | AlogP: 0.48 | #Rotatable Bonds: 1 |
| Polar Surface Area: 76.13 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.75 | CX Basic pKa: 1.50 | CX LogP: -0.67 | CX LogD: -0.67 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.74 | Np Likeness Score: 0.27 |
References
| 1. (2013) Chemical agents for the prevention of inhibition or tumor metastasis, |
| 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(2):