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ID: ALA4470674
Max Phase: Preclinical
Molecular Formula: C18H19N3O
Molecular Weight: 293.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)CCNC(=O)c1cnc2ccc3ccccc3c2c1
Standard InChI: InChI=1S/C18H19N3O/c1-21(2)10-9-19-18(22)14-11-16-15-6-4-3-5-13(15)7-8-17(16)20-12-14/h3-8,11-12H,9-10H2,1-2H3,(H,19,22)
Standard InChI Key: AIEZLJKDXWWDPJ-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
HL-60 67320 Activities
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HeLa 62764 Activities
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DNA topoisomerase II alpha 6317 Activities
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Associated Targets(non-human)
Salmon testes DNA 254 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
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Properties
| Molecular Weight: 293.37 | Molecular Weight (Monoisotopic): 293.1528 | AlogP: 2.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 45.23 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.51 | CX LogP: 2.21 | CX LogD: 1.07 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.75 | Np Likeness Score: -1.36 |
References
| 1. Marzaro G, Dalla Via L, García-Argáez AN, Dalla Via M, Chilin A.. (2016) Novel benzoquinoline derivatives via unpredicted condensation of ethyl propiolate and naphthylamines: Synthesis and topoisomerase inhibition activity., 26 (20): [PMID:27665377] [10.1016/j.bmcl.2016.09.031] |
Source
Source(1):