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ID: ALA112385
Max Phase: Preclinical
Molecular Formula: C22H16O2
Molecular Weight: 312.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1
Standard InChI: InChI=1S/C22H16O2/c1-24-16-12-10-15(11-13-16)14-21-17-6-2-4-8-19(17)22(23)20-9-5-3-7-18(20)21/h2-14H,1H3
Standard InChI Key: VECJQPCZMNEKNR-UHFFFAOYSA-N
Associated Targets(Human)
K562 (73714 Activities)
SF-268 (49410 Activities)
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NCI-H460 (60772 Activities)
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Lung LXF 629L tumor cell line (9 Activities)
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LXFL 529 (14112 Activities)
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MCF7 (126967 Activities)
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MAXF401 cell line (11 Activities)
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RXF 944 (11 Activities)
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A549 (127892 Activities)
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Associated Targets(non-human)
Tubulin (1327 Activities)
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Sus scrofa (849 Activities)
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P388 (20296 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: 312.37 | Molecular Weight (Monoisotopic): 312.1150 | AlogP: 4.83 | #Rotatable Bonds: 2 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.07 | CX LogD: 5.07 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.53 | Np Likeness Score: -0.17 |
References
| 1. Prinz H, Ishii Y, Hirano T, Stoiber T, Camacho Gomez JA, Schmidt P, Düssmann H, Burger AM, Prehn JH, Günther EG, Unger E, Umezawa K.. (2003) Novel benzylidene-9(10H)-anthracenones as highly active antimicrotubule agents. Synthesis, antiproliferative activity, and inhibition of tubulin polymerization., 46 (15): [PMID:12852768] [10.1021/jm0307685] |
| 2. Hu W, Zhou W.. (2004) Synthesis and antitumor activity of 10-substituted benzylidene anthrone., 14 (3): [PMID:14741255] [10.1016/j.bmcl.2003.11.053] |
Source
Source(1):