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ID: ALA3597269
Max Phase: Preclinical
Molecular Formula: C21H14O6
Molecular Weight: 362.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2c(c3oc(C4(C)CO4)cc(=O)c13)C(=O)c1c(O)cccc1C2=O
Standard InChI: InChI=1S/C21H14O6/c1-9-6-11-17(19(25)16-10(18(11)24)4-3-5-12(16)22)20-15(9)13(23)7-14(27-20)21(2)8-26-21/h3-7,22H,8H2,1-2H3
Standard InChI Key: HJOIENBXXXXLOM-UHFFFAOYSA-N
Associated Targets(Human)
HT-29 (80576 Activities)
MCF7 (126967 Activities)
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A2780 (11979 Activities)
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A-431 (6446 Activities)
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DU-145 (51482 Activities)
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Associated Targets(non-human)
P338 (231 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: 362.34 | Molecular Weight (Monoisotopic): 362.0790 | AlogP: 2.83 | #Rotatable Bonds: 1 |
| Polar Surface Area: 97.11 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.79 | CX Basic pKa: | CX LogP: 3.44 | CX LogD: 3.29 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.52 | Np Likeness Score: 1.64 |
References
| 1. Rixson JE, Abraham JR, Egoshi Y, Skelton BW, Young K, Gilbert J, Sakoff JA, Gericke KM, McCluskey A, Stewart SG.. (2015) The synthesis and biological activity of novel anthracenone-pyranones and anthracenone-furans., 23 (13): [PMID:25979375] [10.1016/j.bmc.2015.04.032] |
Source
Source(1):