| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3133032
Max Phase: Preclinical
Molecular Formula: C34H42B2N2O3
Molecular Weight: 548.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)CCOB(c1ccccc1)c1ccc(COCc2ccc(B(OCCN(C)C)c3ccccc3)cc2)cc1
Standard InChI: InChI=1S/C34H42B2N2O3/c1-37(2)23-25-40-35(31-11-7-5-8-12-31)33-19-15-29(16-20-33)27-39-28-30-17-21-34(22-18-30)36(41-26-24-38(3)4)32-13-9-6-10-14-32/h5-22H,23-28H2,1-4H3
Standard InChI Key: DTCLGBKBZSVSLS-UHFFFAOYSA-N
Associated Targets(Human)
Acyl-protein thioesterase 2 25 Activities
Acyl-protein thioesterase 1 16 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 548.35 | Molecular Weight (Monoisotopic): 548.3382 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
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):