| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3673097
Max Phase: Preclinical
Molecular Formula: C27H30F3N3O4
Molecular Weight: 517.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(O)CCCOc1cc(-c2cnn(C(C)(C)C(N)=O)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2
Standard InChI: InChI=1S/C27H30F3N3O4/c1-24(2,35)10-7-11-37-17-12-19(16-14-32-33(15-16)25(3,4)23(31)34)22-18-8-5-6-9-20(18)26(36,21(22)13-17)27(28,29)30/h5-6,8-9,12-15,35-36H,7,10-11H2,1-4H3,(H2,31,34)/t26-/m1/s1
Standard InChI Key: YDLPFGWWTYFQLG-AREMUKBSSA-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 |
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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: 517.55 | Molecular Weight (Monoisotopic): 517.2188 | AlogP: 4.48 | #Rotatable Bonds: 8 |
| 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: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.38 | Np Likeness Score: -0.18 |
References
| 1. (2015) Pyrazole-amide compounds and pharmaceutical use thereof, |
Source
Source(1):