ID: ALA120648
Chembl Id: CHEMBL120648
PubChem CID: 10597619
Max Phase: Preclinical
Molecular Formula: C17H22Cl2O5S
Molecular Weight: 409.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CC(O)(CSCCCCCCc1ccc(Cl)cc1Cl)C(=O)O
Standard InChI: InChI=1S/C17H22Cl2O5S/c18-13-7-6-12(14(19)9-13)5-3-1-2-4-8-25-11-17(24,16(22)23)10-15(20)21/h6-7,9,24H,1-5,8,10-11H2,(H,20,21)(H,22,23)
Standard InChI Key: QGRRMRPIDRCWTG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 409.33 | Molecular Weight (Monoisotopic): 408.0565 | AlogP: 4.12 | #Rotatable Bonds: 12 |
| Polar Surface Area: 94.83 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.72 | CX Basic pKa: ┄ | CX LogP: 4.65 | CX LogD: -0.51 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.45 | Np Likeness Score: -0.17 |
| 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] |
Source(1):
