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ID: ALA4066202
Max Phase: Preclinical
Molecular Formula: C25H13NO4
Molecular Weight: 391.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#Cc1cccc(OC2=C(Oc3cccc(C#C)c3)C(=O)c3ncccc3C2=O)c1
Standard InChI: InChI=1S/C25H13NO4/c1-3-16-8-5-10-18(14-16)29-24-22(27)20-12-7-13-26-21(20)23(28)25(24)30-19-11-6-9-17(4-2)15-19/h1-2,5-15H
Standard InChI Key: GNWNJKBVOBIBLG-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: 391.38 | Molecular Weight (Monoisotopic): 391.0845 | AlogP: 3.79 | #Rotatable Bonds: 4 |
| 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: 1.96 | CX LogP: 3.53 | CX LogD: 3.53 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.63 | Np Likeness Score: -0.29 |
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):