| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3133033
Max Phase: Preclinical
Molecular Formula: C21H22N4O2
Molecular Weight: 362.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N1CCCCC1)n1ncc(C(O)(c2ccccc2)c2ccccc2)n1
Standard InChI: InChI=1S/C21H22N4O2/c26-20(24-14-8-3-9-15-24)25-22-16-19(23-25)21(27,17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-2,4-7,10-13,16,27H,3,8-9,14-15H2
Standard InChI Key: JANZPYBUCSVYKY-UHFFFAOYSA-N
Associated Targets(Human)
Alpha/beta hydrolase domain-containing protein 11 4 Activities
Acyl-protein thioesterase 2 25 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Acyl-protein thioesterase 1 16 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 362.43 | Molecular Weight (Monoisotopic): 362.1743 | AlogP: 3.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.75 | CX Basic pKa: | CX LogP: 2.84 | CX LogD: 2.84 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.78 | Np Likeness Score: -0.72 |
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):