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ID: ALA4578348
Max Phase: Preclinical
Molecular Formula: C17H16N2O2
Molecular Weight: 280.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cnc3cc(C)c(C)cc3n2)cc1O
Standard InChI: InChI=1S/C17H16N2O2/c1-10-6-13-14(7-11(10)2)19-15(9-18-13)12-4-5-17(21-3)16(20)8-12/h4-9,20H,1-3H3
Standard InChI Key: NNUUYMVIGNCZQJ-UHFFFAOYSA-N
Associated Targets(Human)
BE 127 Activities
U-87 MG 3946 Activities
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HUVEC 11049 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: 280.33 | Molecular Weight (Monoisotopic): 280.1212 | AlogP: 3.63 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.24 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.54 | CX Basic pKa: 2.08 | CX LogP: 3.90 | CX LogD: 3.89 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.78 | Np Likeness Score: -0.45 |
References
| 1. Kaushal T, Srivastava G, Sharma A, Singh Negi A.. (2019) An insight into medicinal chemistry of anticancer quinoxalines., 27 (1): [PMID:30502116] [10.1016/j.bmc.2018.11.021] |
Source
Source(1):