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ID: ALA3740066
Max Phase: Preclinical
Molecular Formula: C27H25NO4
Molecular Weight: 427.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C(\C#N)c2ccc(OC)cc2)cc1
Standard InChI: InChI=1S/C27H25NO4/c1-29-23-11-6-19(7-12-23)5-8-21-15-25(31-3)17-27(32-4)26(21)16-22(18-28)20-9-13-24(30-2)14-10-20/h5-17H,1-4H3/b8-5+,22-16+
Standard InChI Key: XJGUVOVZJAMEER-PQWZIYPTSA-N
Associated Targets(Human)
CAKI-1 44928 Activities
MCF7 126967 Activities
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MDA-MB-231 73002 Activities
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MDA-MB-468 9477 Activities
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K562 73714 Activities
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CCRF-CEM 65223 Activities
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SR 39847 Activities
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A549 127892 Activities
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NCI-H23 49055 Activities
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NCI-H522 44358 Activities
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HT-29 80576 Activities
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KM12 47707 Activities
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U-251 51189 Activities
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M14 47487 Activities
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MDA-MB-435 38290 Activities
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SK-MEL-2 46422 Activities
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SK-MEL-28 48833 Activities
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SK-MEL-5 47095 Activities
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NCI/ADR-RES 33767 Activities
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786-0 47912 Activities
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A498 42825 Activities
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ACHN 49357 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: 427.50 | Molecular Weight (Monoisotopic): 427.1784 | AlogP: 5.96 | #Rotatable Bonds: 8 |
| Polar Surface Area: 60.71 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.74 | CX LogD: 5.74 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.33 | Np Likeness Score: -0.25 |
References
| 1. Madadi NR, Zong H, Ketkar A, Zheng C, Penthala NR, Janganati V, Bommagani S, Eoff RL, Guzman ML, Crooks PA.. (2015) Synthesis and evaluation of a series of resveratrol analogues as potent anti-cancer agents that target tubulin., 6 (5): [PMID:26257861] [10.1039/c4md00478g] |
Source
Source(1):