ID: ALA4287406
Chembl Id: CHEMBL4287406
Cas Number: 28068-15-7
PubChem CID: 447434
Max Phase: Preclinical
Molecular Formula: C27H38N2O9
Molecular Weight: 534.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)C(C)C
Standard InChI: InChI=1S/C27H38N2O9/c1-6-7-8-9-11-19-23(38-25(33)15(2)3)17(5)37-27(35)21(16(4)36-26(19)34)29-24(32)18-12-10-13-20(22(18)31)28-14-30/h10,12-17,19,21,23,31H,6-9,11H2,1-5H3,(H,28,30)(H,29,32)/t16-,17+,19-,21+,23+/m1/s1
Standard InChI Key: KHLDVDGEVBRYTL-JABWOZRQSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 534.61 | Molecular Weight (Monoisotopic): 534.2577 | AlogP: 3.09 | #Rotatable Bonds: 11 |
| Polar Surface Area: 157.33 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.51 | CX Basic pKa: ┄ | CX LogP: 4.76 | CX LogD: 4.51 |
| Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.13 | Np Likeness Score: 0.99 |
| 1. 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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