| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2216780
Max Phase: Preclinical
Molecular Formula: C20H14Cl2N2O5S
Molecular Weight: 465.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)cc1
Standard InChI: InChI=1S/C20H14Cl2N2O5S/c21-17-9-8-16(11-18(17)22)30(28,29)24-15-3-1-2-13(10-15)19(25)23-14-6-4-12(5-7-14)20(26)27/h1-11,24H,(H,23,25)(H,26,27)
Standard InChI Key: QAZGHRFRENNQAG-UHFFFAOYSA-N
Associated Targets(Human)
KB 17409 Activities
Carnitine O-palmitoyltransferase 1, muscle isoform 497 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 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: 465.31 | Molecular Weight (Monoisotopic): 464.0000 | AlogP: 4.74 | #Rotatable Bonds: 6 |
| Polar Surface Area: 112.57 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.15 | CX Basic pKa: | CX LogP: 4.42 | CX LogD: 1.18 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -1.75 |
References
| 1. Ceccarelli SM, Chomienne O, Gubler M, Arduini A.. (2011) Carnitine palmitoyltransferase (CPT) modulators: a medicinal chemistry perspective on 35 years of research., 54 (9): [PMID:21504156] [10.1021/jm100809g] |
Source
Source(1):