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ID: ALA4087686
Max Phase: Preclinical
Molecular Formula: C23H14ClNO2
Molecular Weight: 371.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc(-c2cc(-c3ccc(Cl)cc3)nc3c2oc2ccccc23)cc1
Standard InChI: InChI=1S/C23H14ClNO2/c24-16-9-5-15(6-10-16)20-13-19(14-7-11-17(26)12-8-14)23-22(25-20)18-3-1-2-4-21(18)27-23/h1-13,26H
Standard InChI Key: CEVZLXLURPNUOG-UHFFFAOYSA-N
Associated Targets(Human)
TOP2A Tclin DNA topoisomerase II alpha (6317 Activities)
TOP1 Tclin DNA topoisomerase I (7553 Activities)
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HCT-15 (51914 Activities)
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T47D (39041 Activities)
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HeLa (62764 Activities)
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TOP1 Tclin Topoisomerase I/II (8 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: 371.82 | Molecular Weight (Monoisotopic): 371.0713 | AlogP: 6.67 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.26 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.59 | CX Basic pKa: 2.42 | CX LogP: 6.30 | CX LogD: 6.30 |
| Aromatic Rings: 5 | Heavy Atoms: 27 | QED Weighted: 0.38 | Np Likeness Score: -0.48 |
References
| 1. Park S, Thapa Magar TB, Kadayat TM, Lee HJ, Bist G, Shrestha A, Lee ES, Kwon Y.. (2017) Rational design, synthesis, and evaluation of novel 2,4-Chloro- and Hydroxy-Substituted diphenyl Benzofuro[3,2-b]Pyridines: Non-intercalative catalytic topoisomerase I and II dual inhibitor., 127 [PMID:28068603] [10.1016/j.ejmech.2017.01.003] |
| 2. Magar TBT, Seo SH, Kadayat TM, Jo H, Shrestha A, Bist G, Katila P, Kwon Y, Lee ES.. (2018) Synthesis and SAR study of new hydroxy and chloro-substituted 2,4-diphenyl 5H-chromeno[4,3-b]pyridines as selective topoisomerase IIα-targeting anticancer agents., 26 (8): [PMID:29510948] [10.1016/j.bmc.2018.02.035] |
Source
Source(1):