| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5183133
Max Phase: Preclinical
Molecular Formula: C24H27ClN2O3S
Molecular Weight: 459.01
Associated Items:
Representations
Canonical SMILES: CCc1ccc(CC(=O)O)cc1OCCC1CCN(c2nc3ccc(Cl)cc3s2)CC1
Standard InChI: InChI=1S/C24H27ClN2O3S/c1-2-18-4-3-17(14-23(28)29)13-21(18)30-12-9-16-7-10-27(11-8-16)24-26-20-6-5-19(25)15-22(20)31-24/h3-6,13,15-16H,2,7-12,14H2,1H3,(H,28,29)
Standard InChI Key: CSDWIBHREUDPME-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: 459.01 | Molecular Weight (Monoisotopic): 458.1431 | AlogP: 5.82 | #Rotatable Bonds: 8 |
| 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: 4.24 | CX Basic pKa: 2.47 | CX LogP: 6.45 | CX LogD: 3.57 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.46 | Np Likeness Score: -1.48 |
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):