ID: ALA3133031
Chembl Id: CHEMBL3133031
PubChem CID: 56641205
Max Phase: Preclinical
Molecular Formula: C22H43NO4S
Molecular Weight: 417.66
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCC[C@@H]1C(=O)O[C@H]1CCCCS(=O)(=O)CCCN(C)C
Standard InChI: InChI=1S/C22H43NO4S/c1-4-5-6-7-8-9-10-11-15-20-21(27-22(20)24)16-12-13-18-28(25,26)19-14-17-23(2)3/h20-21H,4-19H2,1-3H3/t20-,21-/m0/s1
Standard InChI Key: HVJGVPUJTPBPAM-SFTDATJTSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 417.66 | Molecular Weight (Monoisotopic): 417.2913 | AlogP: 4.60 | #Rotatable Bonds: 18 |
| Polar Surface Area: 63.68 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.24 | CX LogP: 4.40 | CX LogD: 4.17 |
| Aromatic Rings: ┄ | Heavy Atoms: 28 | QED Weighted: 0.24 | Np Likeness Score: 0.43 |
| 1. Davda D, Martin BR.. (2014) Acyl protein thioesterase inhibitors as probes of dynamic S-palmitoylation., 5 (3): [PMID:25558349] [10.1039/c3md00333g] |
| 2. Wu G, Zhang Z, Chen H, Lin K.. (2015) De novo design of caseinolytic protein proteases inhibitors based on pharmacophore and 2D molecular fingerprints., 25 (11): [PMID:25937012] [10.1016/j.bmcl.2015.04.035] |
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