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ID: ALA5173600
Max Phase: Preclinical
Molecular Formula: C24H24N2O2
Molecular Weight: 372.47
Associated Items:
Representations
Canonical SMILES: CC1CCCCN1CCOc1ccc2c3c(nccc13)-c1ccccc1C2=O
Standard InChI: InChI=1S/C24H24N2O2/c1-16-6-4-5-13-26(16)14-15-28-21-10-9-20-22-19(21)11-12-25-23(22)17-7-2-3-8-18(17)24(20)27/h2-3,7-12,16H,4-6,13-15H2,1H3
Standard InChI Key: HGOZQJNNPSXGNT-UHFFFAOYSA-N
Associated Targets(Human)
A549 (127892 Activities)
HepG2 (196354 Activities)
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MCF7 (126967 Activities)
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NCI/ADR-RES (33767 Activities)
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MDA-MB-231 (73002 Activities)
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L02 (4864 Activities)
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TOP1 Tclin DNA topoisomerase I (7553 Activities)
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TOP2A Tclin DNA topoisomerase II alpha (6317 Activities)
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ABCB1 Tchem P-glycoprotein 1 (14716 Activities)
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Associated Targets(non-human)
Calf thymus DNA (4845 Activities)
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Danio rerio (3092 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 372.47 | Molecular Weight (Monoisotopic): 372.1838 | AlogP: 4.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 42.43 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.44 | CX LogP: 4.39 | CX LogD: 3.32 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.52 | Np Likeness Score: -0.26 |
References
| 1. Zhong H, Zhao M, Wu C, Zhang J, Chen L, Sun J.. (2022) Development of oxoisoaporphine derivatives with topoisomerase I inhibition and reversal of multidrug resistance in breast cancer MCF-7/ADR cells., 235 [PMID:35339100] [10.1016/j.ejmech.2022.114300] |
Source
Source(1):