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ID: ALA4558880
Max Phase: Preclinical
Molecular Formula: C18H18F3N3O3
Molecular Weight: 381.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(c1cc(C(F)(F)F)nc(OCCC(=O)O)n1)c1cccc2c1CCC2
Standard InChI: InChI=1S/C18H18F3N3O3/c1-24(13-7-3-5-11-4-2-6-12(11)13)15-10-14(18(19,20)21)22-17(23-15)27-9-8-16(25)26/h3,5,7,10H,2,4,6,8-9H2,1H3,(H,25,26)
Standard InChI Key: YMSJOQCCWIPKGF-UHFFFAOYSA-N
Associated Targets(Human)
Retinoid X receptor alpha 3637 Activities
Retinoid X receptor beta 726 Activities
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Retinoid X receptor gamma 646 Activities
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Peroxisome proliferator-activated receptor alpha 9197 Activities
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Peroxisome proliferator-activated receptor gamma 15191 Activities
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Peroxisome proliferator-activated receptor delta 6293 Activities
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HepG2 196354 Activities
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Retinoid X receptor 114 Activities
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Liver X receptor 296 Activities
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LXR-alpha 2891 Activities
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RXR alpha/PPAR gamma 112 Activities
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LXR-beta 3841 Activities
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HEK-293T 167025 Activities
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U2OS 164939 Activities
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Fibroblast 163371 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Bromodomain-containing protein 4 13122 Activities
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Peregrin 2217 Activities
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Cyclin-dependent kinase 2 9050 Activities
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Casein kinase I delta 4546 Activities
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Fibroblast growth factor receptor 3 7811 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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MAP kinase ERK2 25055 Activities
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Transcription intermediary factor 1-alpha 2087 Activities
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Associated Targets(non-human)
Mus musculus 284745 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: 381.35 | Molecular Weight (Monoisotopic): 381.1300 | AlogP: 3.61 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.55 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.59 | CX Basic pKa: 1.65 | CX LogP: 4.82 | CX LogD: 1.47 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.82 | Np Likeness Score: -0.92 |
References
| 1. Pollinger J, Gellrich L, Schierle S, Kilu W, Schmidt J, Kalinowsky L, Ohrndorf J, Kaiser A, Heering J, Proschak E, Merk D.. (2019) Tuning Nuclear Receptor Selectivity of Wy14,643 towards Selective Retinoid X Receptor Modulation., 62 (4): [PMID:30702885] [10.1021/acs.jmedchem.8b01848] |
| 2. (2021) EUbOPEN Chemogenomics Library wave 1, [10.6019/CHEMBL4689842] |
| 3. EUbOPEN. (2022) EUbOPEN Chemogenomics Library wave 2 - DSF, [10.6019/CHEMBL5060014] |
Source
Source(2):