| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3133035
Max Phase: Preclinical
Molecular Formula: C35H58N4O6S
Molecular Weight: 662.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCCS(=O)(=O)N[C@H]1C[C@H]2C(=O)N(CCN)c3ccc(C(=O)OC(C)(C)C)cc3C(=O)N2C1
Standard InChI: InChI=1S/C35H58N4O6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-46(43,44)37-28-25-31-33(41)38(22-21-36)30-20-19-27(34(42)45-35(2,3)4)24-29(30)32(40)39(31)26-28/h19-20,24,28,31,37H,5-18,21-23,25-26,36H2,1-4H3/t28-,31-/m0/s1
Standard InChI Key: IDVYHAJEIDSMPG-IZEXYCQBSA-N
Associated Targets(Human)
Acyl-protein thioesterase 1 16 Activities
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: 662.94 | Molecular Weight (Monoisotopic): 662.4077 | AlogP: 5.93 | #Rotatable Bonds: 20 |
| Polar Surface Area: 139.11 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.50 | CX Basic pKa: 8.98 | CX LogP: 5.68 | CX LogD: 4.24 |
| Aromatic Rings: 1 | Heavy Atoms: 46 | QED Weighted: 0.13 | Np Likeness Score: -0.54 |
References
| 1. Davda D, Martin BR.. (2014) Acyl protein thioesterase inhibitors as probes of dynamic S-palmitoylation., 5 (3): [PMID:25558349] [10.1039/c3md00333g] |
Source
Source(1):