| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4572272
Max Phase: Preclinical
Molecular Formula: C9H4ClNO3
Molecular Weight: 209.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1C(O)=C(Cl)C(=O)c2ncccc21
Standard InChI: InChI=1S/C9H4ClNO3/c10-5-8(13)6-4(2-1-3-11-6)7(12)9(5)14/h1-3,14H
Standard InChI Key: RTGFWWDLDRJZCC-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)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 209.59 | Molecular Weight (Monoisotopic): 208.9880 | AlogP: 1.47 | #Rotatable Bonds: 0 |
| Polar Surface Area: 67.26 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.76 | CX Basic pKa: 2.09 | CX LogP: 0.34 | CX LogD: -2.78 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.70 | Np Likeness Score: 0.15 |
References
| 1. 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):