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ID: ALA5269305
Max Phase: Preclinical
Molecular Formula: C21H17ClN2O3Se
Molecular Weight: 459.79
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)c(CC(=O)[Se]CC#N)c(C)n2C(=O)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C21H17ClN2O3Se/c1-13-17(12-20(25)28-10-9-23)18-11-16(27-2)7-8-19(18)24(13)21(26)14-3-5-15(22)6-4-14/h3-8,11H,10,12H2,1-2H3
Standard InChI Key: WHILEXLKSNUWMW-UHFFFAOYSA-N
Associated Targets(Human)
DU-145 (51482 Activities)
HT-29 (80576 Activities)
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MCF7 (126967 Activities)
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184B5 (172 Activities)
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BEAS-2B (690 Activities)
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T47D (39041 Activities)
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MDA-MB-231 (73002 Activities)
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NCI-H1299 (3248 Activities)
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A549 (127892 Activities)
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HL-60(TB) (4309 Activities)
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LOX IMVI (44321 Activities)
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MDA-MB-468 (9477 Activities)
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NCI-H522 (44358 Activities)
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HCT-116 (91556 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 459.79 | Molecular Weight (Monoisotopic): 460.0093 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. Ramos-Inza S, Encío I, Raza A, Sharma AK, Sanmartín C, Plano D.. (2022) Design, synthesis and anticancer evaluation of novel Se-NSAID hybrid molecules: Identification of a Se-indomethacin analog as a potential therapeutic for breast cancer., 244 [PMID:36257283] [10.1016/j.ejmech.2022.114839] |
Source
Source(1):