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ID: ALA4559219
Max Phase: Preclinical
Molecular Formula: C24H16F6N4O4
Molecular Weight: 538.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)c(Nc3ccc(OC(F)(F)F)cc3)nc2c1
Standard InChI: InChI=1S/C24H16F6N4O4/c1-36-22(35)13-2-11-18-19(12-13)34-21(32-15-5-9-17(10-6-15)38-24(28,29)30)20(33-18)31-14-3-7-16(8-4-14)37-23(25,26)27/h2-12H,1H3,(H,31,33)(H,32,34)
Standard InChI Key: ALAZXAMXAFIPFC-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H1703 410 Activities
NCI-H226 44470 Activities
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A549 127892 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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NCI-H358 882 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 538.40 | Molecular Weight (Monoisotopic): 538.1076 | AlogP: 6.70 | #Rotatable Bonds: 7 |
| Polar Surface Area: 94.60 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 1.49 | CX LogP: 8.23 | CX LogD: 8.23 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.20 | Np Likeness Score: -0.87 |
References
| 1. (2017) Aryl amine substituted quinoxaline used as anticancer drugs, |
Source
Source(1):