| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
JTT-251
ID: ALA3673096
Max Phase: Phase
Molecular Formula: C26H28F3N3O4
Molecular Weight: 503.52
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Jtt-251
Synonyms from Alternative Forms(1):
Canonical SMILES: CC(C)(O)CCOc1cc(-c2cnn(C(C)(C)C(N)=O)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2
Standard InChI: InChI=1S/C26H28F3N3O4/c1-23(2,34)9-10-36-16-11-18(15-13-31-32(14-15)24(3,4)22(30)33)21-17-7-5-6-8-19(17)25(35,20(21)12-16)26(27,28)29/h5-8,11-14,34-35H,9-10H2,1-4H3,(H2,30,33)/t25-/m1/s1
Standard InChI Key: KNPYQCPWTWANOG-RUZDIDTESA-N
Associated Targets(Human)
Pyruvate dehydrogenase kinase isoform 1 2021 Activities
Pyruvate dehydrogenase kinase isoform 2 894 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 503.52 | Molecular Weight (Monoisotopic): 503.2032 | AlogP: 4.09 | #Rotatable Bonds: 7 |
| Polar Surface Area: 110.60 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.06 | CX Basic pKa: 1.95 | CX LogP: 3.06 | CX LogD: 3.06 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.45 | Np Likeness Score: -0.14 |
References
| 1. (2015) Pyrazole-amide compounds and pharmaceutical use thereof, |
| 2. Unpublished dataset, |
Source
Source(2):