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ID: ALA2425441
Max Phase: Preclinical
Molecular Formula: C18H14O3
Molecular Weight: 278.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc(-c2ccc(-c3ccc(O)c(O)c3)cc2)cc1
Standard InChI: InChI=1S/C18H14O3/c19-16-8-5-13(6-9-16)12-1-3-14(4-2-12)15-7-10-17(20)18(21)11-15/h1-11,19-21H
Standard InChI Key: UKRSZCUTIHYTHP-UHFFFAOYSA-N
Associated Targets(Human)
DNA topoisomerase II alpha 6317 Activities
MDA-MB-435 38290 Activities
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A549 127892 Activities
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LNCaP 8286 Activities
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Associated Targets(non-human)
Calf thymus DNA 4845 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
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Properties
| Molecular Weight: 278.31 | Molecular Weight (Monoisotopic): 278.0943 | AlogP: 4.14 | #Rotatable Bonds: 2 |
| Polar Surface Area: 60.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.11 | CX Basic pKa: | CX LogP: 4.36 | CX LogD: 4.35 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.62 | Np Likeness Score: 0.51 |
References
| 1. Qiu J, Zhao B, Shen Y, Chen W, Ma Y, Shen Y.. (2013) A novel p-terphenyl derivative inducing cell-cycle arrest and apoptosis in MDA-MB-435 cells through topoisomerase inhibition., 68 [PMID:23974019] [10.1016/j.ejmech.2013.07.020] |
Source
Source(1):