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ID: ALA5201555
Max Phase: Preclinical
Molecular Formula: C21H21ClN2O3S
Molecular Weight: 416.93
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cccc(OCCC2CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
Standard InChI: InChI=1S/C21H21ClN2O3S/c22-16-4-5-18-19(13-16)28-21(23-18)24-9-6-14(7-10-24)8-11-27-17-3-1-2-15(12-17)20(25)26/h1-5,12-14H,6-11H2,(H,25,26)
Standard InChI Key: VIWUPSODBJMBOO-UHFFFAOYSA-N
Associated Targets(Human)
PPARA Tclin Peroxisome proliferator-activated receptor alpha (9197 Activities)
PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)
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PPARD Tchem Peroxisome proliferator-activated receptor delta (6293 Activities)
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Associated Targets(non-human)
Ppard Peroxisome proliferator-activated receptor delta (358 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: 416.93 | Molecular Weight (Monoisotopic): 416.0961 | AlogP: 5.33 | #Rotatable Bonds: 6 |
| Polar Surface Area: 62.66 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.86 | CX Basic pKa: 2.46 | CX LogP: 5.48 | CX LogD: 2.40 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.59 | Np Likeness Score: -1.77 |
References
| 1. Kato T, Ohara T, Suzuki N, Muto S, Tokuyama R, Mizutani M, Fukasawa H, Matsumura KI, Itai A.. (2022) Discovery and structure-based design of a new series of potent and selective PPARδ agonists utilizing a virtual screening method., 59 [PMID:35063634] [10.1016/j.bmcl.2022.128567] |
Source
Source(1):