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ID: ALA4575444
Max Phase: Preclinical
Molecular Formula: C20H14N6O4
Molecular Weight: 402.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cccc(Nc2nc3ccccc3nc2Nc2cccc([N+](=O)[O-])c2)c1
Standard InChI: InChI=1S/C20H14N6O4/c27-25(28)15-7-3-5-13(11-15)21-19-20(24-18-10-2-1-9-17(18)23-19)22-14-6-4-8-16(12-14)26(29)30/h1-12H,(H,21,23)(H,22,24)
Standard InChI Key: BNZVEAOTQDKJTB-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H1703 410 Activities
NCI-H226 44470 Activities
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NCI-H2170 227 Activities
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NCI-H520 551 Activities
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SW900 186 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: 402.37 | Molecular Weight (Monoisotopic): 402.1077 | AlogP: 4.93 | #Rotatable Bonds: 6 |
| Polar Surface Area: 136.12 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.78 | CX Basic pKa: 1.89 | CX LogP: 5.25 | CX LogD: 5.25 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.34 | Np Likeness Score: -1.06 |
References
| 1. (2017) Aryl amine substituted quinoxaline used as anticancer drugs, |
Source
Source(1):