| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3673092
Max Phase: Preclinical
Molecular Formula: C31H32F3N3O4
Molecular Weight: 567.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)Cn1cc(-c2cc(OCCC34CC5CC(CC(O)(C5)C3)C4)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1
Standard InChI: InChI=1S/C31H32F3N3O4/c32-31(33,34)30(40)24-4-2-1-3-22(24)27-23(20-14-36-37(15-20)16-26(35)38)8-21(9-25(27)30)41-6-5-28-10-18-7-19(11-28)13-29(39,12-18)17-28/h1-4,8-9,14-15,18-19,39-40H,5-7,10-13,16-17H2,(H2,35,38)/t18?,19?,28?,29?,30-/m1/s1
Standard InChI Key: DFMOPMRTXWAYEQ-OGLZCMIGSA-N
Associated Targets(Human)
Pyruvate dehydrogenase kinase isoform 2 894 Activities
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: 567.61 | Molecular Weight (Monoisotopic): 567.2345 | AlogP: 4.91 | #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: 2.01 | CX LogP: 3.39 | CX LogD: 3.39 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.38 | Np Likeness Score: -0.53 |
References
| 1. (2015) Pyrazole-amide compounds and pharmaceutical use thereof, |
Source
Source(1):