ID: ALA118918
Chembl Id: CHEMBL118918
PubChem CID: 11741273
Max Phase: Preclinical
Molecular Formula: C17H22Cl2O4S
Molecular Weight: 393.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CC(CSCCCCCCc1ccc(Cl)cc1Cl)C(=O)O
Standard InChI: InChI=1S/C17H22Cl2O4S/c18-14-7-6-12(15(19)10-14)5-3-1-2-4-8-24-11-13(17(22)23)9-16(20)21/h6-7,10,13H,1-5,8-9,11H2,(H,20,21)(H,22,23)
Standard InChI Key: NYQCQTSIIIUTFF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 393.33 | Molecular Weight (Monoisotopic): 392.0616 | AlogP: 5.01 | #Rotatable Bonds: 12 |
| Polar Surface Area: 74.60 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.27 | CX Basic pKa: ┄ | CX LogP: 5.40 | CX LogD: 0.76 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.49 | Np Likeness Score: -0.43 |
| 1. Gribble AD, Dolle RE, Shaw A, McNair D, Novelli R, Novelli CE, Slingsby BP, Shah VP, Tew D, Saxty BA, Allen M, Groot PH, Pearce N, Yates J.. (1996) ATP-citrate lyase as a target for hypolipidemic intervention. Design and synthesis of 2-substituted butanedioic acids as novel, potent inhibitors of the enzyme., 39 (18): [PMID:8784456] [10.1021/jm960167w] |
| 2. Granchi C.. (2018) ATP citrate lyase (ACLY) inhibitors: An anti-cancer strategy at the crossroads of glucose and lipid metabolism., 157 [PMID:30195238] [10.1016/j.ejmech.2018.09.001] |
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