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ID: ALA4535481
Max Phase: Preclinical
Molecular Formula: C23H20N2O2
Molecular Weight: 356.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc2ncc(-c3ccc(OCc4ccccc4)c(O)c3)nc2cc1C
Standard InChI: InChI=1S/C23H20N2O2/c1-15-10-19-20(11-16(15)2)25-21(13-24-19)18-8-9-23(22(26)12-18)27-14-17-6-4-3-5-7-17/h3-13,26H,14H2,1-2H3
Standard InChI Key: DAIWLKSJIGCCNJ-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: 356.43 | Molecular Weight (Monoisotopic): 356.1525 | AlogP: 5.20 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.24 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.51 | CX Basic pKa: 2.08 | CX LogP: 5.62 | CX LogD: 5.62 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.55 | Np Likeness Score: -0.53 |
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):