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ID: ALA112192
Max Phase: Preclinical
Molecular Formula: C23H18O4
Molecular Weight: 358.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C=C2c3ccccc3C(=O)c3ccccc32)c(OC)c1O
Standard InChI: InChI=1S/C23H18O4/c1-26-20-12-11-14(23(27-2)22(20)25)13-19-15-7-3-5-9-17(15)21(24)18-10-6-4-8-16(18)19/h3-13,25H,1-2H3
Standard InChI Key: NNUPYSBSBBSLHI-UHFFFAOYSA-N
Associated Targets(Human)
K562 (73714 Activities)
KB (17409 Activities)
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SK-OV-3 (52876 Activities)
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SF-268 (49410 Activities)
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NCI-H460 (60772 Activities)
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RKO (1376 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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LT12 tumor cell line (10 Activities)
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L1210 (27553 Activities)
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P388/ADR (1216 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: 358.39 | Molecular Weight (Monoisotopic): 358.1205 | AlogP: 4.54 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.78 | CX Basic pKa: | CX LogP: 4.61 | CX LogD: 4.60 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.58 | Np Likeness Score: 0.25 |
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):