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ID: ALA4103941
Max Phase: Preclinical
Molecular Formula: C35H25NO8
Molecular Weight: 587.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccccc1)OCC#CCOC1=C(OCC#CCOC(=O)/C=C/c2ccccc2)C(=O)c2ncccc2C1=O
Standard InChI: InChI=1S/C35H25NO8/c37-29(19-17-26-12-3-1-4-13-26)41-22-7-9-24-43-34-32(39)28-16-11-21-36-31(28)33(40)35(34)44-25-10-8-23-42-30(38)20-18-27-14-5-2-6-15-27/h1-6,11-21H,22-25H2/b19-17+,20-18+
Standard InChI Key: XMUQAGLFBUWNTE-XPWSMXQVSA-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: 587.58 | Molecular Weight (Monoisotopic): 587.1580 | AlogP: 4.23 | #Rotatable Bonds: 10 |
| Polar Surface Area: 118.09 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.99 | CX LogP: 5.49 | CX LogD: 5.49 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.20 | 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):