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ID: ALA324797
Max Phase: Preclinical
Molecular Formula: C22H16O3
Molecular Weight: 328.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C=C2c3ccccc3C(=O)c3ccccc32)ccc1O
Standard InChI: InChI=1S/C22H16O3/c1-25-21-13-14(10-11-20(21)23)12-19-15-6-2-4-8-17(15)22(24)18-9-5-3-7-16(18)19/h2-13,23H,1H3
Standard InChI Key: TWCXUIIPCNUYQS-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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Associated Targets(non-human)
Tubulin (1327 Activities)
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Sus scrofa (849 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: 328.37 | Molecular Weight (Monoisotopic): 328.1099 | AlogP: 4.53 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.50 | CX Basic pKa: | CX LogP: 4.77 | CX LogD: 4.77 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.59 | Np Likeness Score: 0.20 |
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] |
Source
Source(1):