| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3431922
Max Phase: Preclinical
Molecular Formula: C23H22ClN3O9S2
Molecular Weight: 584.03
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCN(c1cc(C(=O)Nc2nc(CC(=O)O)cs2)cc2c1OCO2)S(=O)(=O)c1cc(Cl)ccc1OC
Standard InChI: InChI=1S/C23H22ClN3O9S2/c1-33-6-5-27(38(31,32)19-9-14(24)3-4-17(19)34-2)16-7-13(8-18-21(16)36-12-35-18)22(30)26-23-25-15(11-37-23)10-20(28)29/h3-4,7-9,11H,5-6,10,12H2,1-2H3,(H,28,29)(H,25,26,30)
Standard InChI Key: QTBVVUAOGRCMSF-UHFFFAOYSA-N
Associated Targets(Human)
Carnitine O-palmitoyltransferase 1, muscle isoform 497 Activities
Carnitine palmitoyltransferase 2 510 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Carnitine O-palmitoyltransferase 1, liver isoform 507 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Carnitine palmitoyltransferase 1A 532 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Carnitine palmitoyltransferase 2 485 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 584.03 | Molecular Weight (Monoisotopic): 583.0486 | AlogP: 3.25 | #Rotatable Bonds: 11 |
| Polar Surface Area: 153.59 | Molecular Species: ACID | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.30 | CX Basic pKa: | CX LogP: 3.17 | CX LogD: -0.26 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.34 | Np Likeness Score: -1.67 |
References
| 1. Roche carnitine palmitoyltransferase modulator screening data (supplementary data associated with the publication CHEMBL2216752)., [10.6019/CHEMBL3431459] |
Source
Source(1):