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ID: ALA4085063
Max Phase: Preclinical
Molecular Formula: C17H13NO4
Molecular Weight: 295.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCCOC1=C(OCCC#C)C(=O)c2ncccc2C1=O
Standard InChI: InChI=1S/C17H13NO4/c1-3-5-10-21-16-14(19)12-8-7-9-18-13(12)15(20)17(16)22-11-6-4-2/h1-2,7-9H,5-6,10-11H2
Standard InChI Key: MGDDFNBJNRWGCX-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
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Properties
| Molecular Weight: 295.29 | Molecular Weight (Monoisotopic): 295.0845 | AlogP: 1.75 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.49 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.99 | CX LogP: 0.88 | CX LogD: 0.88 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.59 | Np Likeness Score: -0.05 |
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):