| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MBX-8025
ID: ALA3545019
Max Phase: Preclinical
Molecular Formula: C20H18F3N3O3S
Molecular Weight: 437.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(SCc2nn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
Standard InChI: InChI=1S/C20H18F3N3O3S/c1-12-9-16(7-8-18(12)29-10-19(27)28)30-11-17-13(2)24-26(25-17)15-5-3-14(4-6-15)20(21,22)23/h3-9H,10-11H2,1-2H3,(H,27,28)
Standard InChI Key: XJHXZGHPCAKRFK-UHFFFAOYSA-N
Associated Targets(non-human)
Peroxisome proliferator-activated receptor delta 358 Activities
Peroxisome proliferator-activated receptor gamma 748 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Peroxisome proliferator-activated receptor alpha 509 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 437.44 | Molecular Weight (Monoisotopic): 437.1021 | AlogP: 4.66 | #Rotatable Bonds: 7 |
| Polar Surface Area: 77.24 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.41 | CX Basic pKa: | CX LogP: 4.27 | CX LogD: 0.76 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.54 | Np Likeness Score: -1.63 |
References
| 1. (2008) Substituted triazoles as modulators of PPAR and methods of their preparation, |
Source
Source(1):