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ID: ALA4075555
Max Phase: Preclinical
Molecular Formula: C20H12ClNO5
Molecular Weight: 381.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(OCC#CCOC1=C(Cl)C(=O)c2cccnc2C1=O)c1ccccc1
Standard InChI: InChI=1S/C20H12ClNO5/c21-15-17(23)14-9-6-10-22-16(14)18(24)19(15)26-11-4-5-12-27-20(25)13-7-2-1-3-8-13/h1-3,6-10H,11-12H2
Standard InChI Key: BYSXBCYGFWRURX-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: 381.77 | Molecular Weight (Monoisotopic): 381.0404 | AlogP: 2.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.56 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.07 | CX LogP: 2.92 | CX LogD: 2.92 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.60 | Np Likeness Score: -0.22 |
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):