| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4436557
Max Phase: Preclinical
Molecular Formula: C9H6N2O2
Molecular Weight: 174.16
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC1=CC(=O)c2ncccc2C1=O
Standard InChI: InChI=1S/C9H6N2O2/c10-6-4-7(12)8-5(9(6)13)2-1-3-11-8/h1-4H,10H2
Standard InChI Key: ZNVLEAPAWPQEIC-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: 174.16 | Molecular Weight (Monoisotopic): 174.0429 | AlogP: 0.30 | #Rotatable Bonds: 0 |
| Polar Surface Area: 73.05 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.12 | CX LogP: -0.49 | CX LogD: -0.49 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.61 | Np Likeness Score: 1.05 |
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):