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ID: ALA4592355
Max Phase: Preclinical
Molecular Formula: C20H18N2O2
Molecular Weight: 318.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C/C(=O)c2cc(C)nc3ccccc23)cc1N
Standard InChI: InChI=1S/C20H18N2O2/c1-13-11-16(15-5-3-4-6-18(15)22-13)19(23)9-7-14-8-10-20(24-2)17(21)12-14/h3-12H,21H2,1-2H3/b9-7+
Standard InChI Key: RBILQCBYFKIKKO-VQHVLOKHSA-N
Associated Targets(Human)
HCT-8 3484 Activities
KB 17409 Activities
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HepG2 196354 Activities
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K562 73714 Activities
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MDA-MB-231 73002 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 318.38 | Molecular Weight (Monoisotopic): 318.1368 | AlogP: 4.03 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.21 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.12 | CX LogP: 3.19 | CX LogD: 3.19 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.45 | Np Likeness Score: -0.34 |
References
| 1. Li W, Xu F, Shuai W, Sun H, Yao H, Ma C, Xu S, Yao H, Zhu Z, Yang DH, Chen ZS, Xu J.. (2019) Discovery of Novel Quinoline-Chalcone Derivatives as Potent Antitumor Agents with Microtubule Polymerization Inhibitory Activity., 62 (2): [PMID:30525584] [10.1021/acs.jmedchem.8b01755] |
Source
Source(1):