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ID: ALA4092957
Max Phase: Preclinical
Molecular Formula: C13H8ClNO3
Molecular Weight: 261.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CC(C)OC1=C(Cl)C(=O)c2cccnc2C1=O
Standard InChI: InChI=1S/C13H8ClNO3/c1-3-7(2)18-13-9(14)11(16)8-5-4-6-15-10(8)12(13)17/h1,4-7H,2H3
Standard InChI Key: LTPKRKNMXKTZBA-UHFFFAOYSA-N
Associated Targets(Human)
C32 251 Activities
SNB-19 46794 Activities
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MDA-MB-231 73002 Activities
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MCF7 126967 Activities
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HFF-1 186 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: 261.66 | Molecular Weight (Monoisotopic): 261.0193 | AlogP: 1.95 | #Rotatable Bonds: 2 |
| 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: 2.07 | CX LogP: 1.29 | CX LogD: 1.29 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.76 | Np Likeness Score: 0.09 |
References
| 1. Kadela-Tomanek M, Jastrzębska M, Pawełczak B, Bębenek E, Chrobak E, Latocha M, Książek M, Kusz J, Boryczka S.. (2017) Alkynyloxy derivatives of 5,8-quinolinedione: Synthesis, in vitro cytotoxicity studies and computational molecular modeling with NAD(P)H:Quinone oxidoreductase 1., 126 [PMID:28006669] [10.1016/j.ejmech.2016.12.031] |
Source
Source(1):