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ID: ALA4093780
Max Phase: Preclinical
Molecular Formula: C27H17NO4
Molecular Weight: 419.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(OCC#Cc2ccccc2)=C(OCC#Cc2ccccc2)C(=O)c2ncccc21
Standard InChI: InChI=1S/C27H17NO4/c29-24-22-16-7-17-28-23(22)25(30)27(32-19-9-15-21-12-5-2-6-13-21)26(24)31-18-8-14-20-10-3-1-4-11-20/h1-7,10-13,16-17H,18-19H2
Standard InChI Key: AZPPYQRZFDOSOX-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: 419.44 | Molecular Weight (Monoisotopic): 419.1158 | AlogP: 3.81 | #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: 1.99 | CX LogP: 4.25 | CX LogD: 4.25 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.60 | Np Likeness Score: -0.13 |
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):