| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3133034
Max Phase: Preclinical
Molecular Formula: C50H81N5O7S2
Molecular Weight: 928.36
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)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)OC)cc3C(=O)N2C1
Standard InChI: InChI=1S/C50H81N5O7S2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33-64(60,61)53-42-35-46-49(58)54(31-30-51)45-28-27-41(34-43(45)48(57)55(46)36-42)47(56)52-44(50(59)62-6)37-63-32-29-40(5)26-22-25-39(4)24-21-23-38(2)3/h23,25,27-29,34,42,44,46,53H,7-22,24,26,30-33,35-37,51H2,1-6H3,(H,52,56)/b39-25+,40-29+/t42-,44-,46-/m0/s1
Standard InChI Key: NFUAOGQOUNFGQJ-CISJRDHLSA-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: 928.36 | Molecular Weight (Monoisotopic): 927.5577 | AlogP: 9.40 | #Rotatable Bonds: 32 |
| Polar Surface Area: 168.21 | Molecular Species: BASE | HBA: 9 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.50 | CX Basic pKa: 8.98 | CX LogP: 8.90 | CX LogD: 7.46 |
| Aromatic Rings: 1 | Heavy Atoms: 64 | QED Weighted: 0.04 | Np Likeness Score: -0.01 |
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):