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ID: ALA238582
Max Phase: Preclinical
Molecular Formula: C22H20N4O2
Molecular Weight: 372.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCOc1ccc2nc3c(cc2c1)Cn1c-3nc2ccccc2c1=O
Standard InChI: InChI=1S/C22H20N4O2/c1-25(2)9-10-28-16-7-8-18-14(12-16)11-15-13-26-21(20(15)23-18)24-19-6-4-3-5-17(19)22(26)27/h3-8,11-12H,9-10,13H2,1-2H3
Standard InChI Key: BXYNAAXOVFJIBW-UHFFFAOYSA-N
Associated Targets(Human)
MCF7 126967 Activities
HeLa 62764 Activities
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CCRF-CEM 65223 Activities
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CEM/C2 38 Activities
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HL-60 67320 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: 372.43 | Molecular Weight (Monoisotopic): 372.1586 | AlogP: 2.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 60.25 | Molecular Species: BASE | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.11 | CX Basic pKa: 8.75 | CX LogP: 3.01 | CX LogD: 1.64 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.49 | Np Likeness Score: -0.64 |
References
| 1. Nacro K, Zha CC, Guzzo PR, Jason Herr R, Peace D, Friedrich TD.. (2007) Synthesis and topoisomerase poisoning activity of A-ring and E-ring substituted luotonin A derivatives., 15 (12): [PMID:17418582] [10.1016/j.bmc.2007.03.067] |
Source
Source(1):