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ID: ALA1903566
Max Phase: Preclinical
Molecular Formula: C25H30N4O2
Molecular Weight: 418.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C1CCN(C(=O)n2ncc(C(O)(c3ccccc3)c3ccccc3)n2)CC1
Standard InChI: InChI=1S/C25H30N4O2/c1-24(2,3)19-14-16-28(17-15-19)23(30)29-26-18-22(27-29)25(31,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18-19,31H,14-17H2,1-3H3
Standard InChI Key: LPTMHNPBMQCQPG-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
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Associated Targets(non-human)
Abhydrolase domain-containing protein 11 10 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: 418.54 | Molecular Weight (Monoisotopic): 418.2369 | AlogP: 4.29 | #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: 4.16 | CX LogD: 4.16 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.69 | Np Likeness Score: -0.68 |
References
| 1. PubChem BioAssay data set, |
| 2. Davda D, Martin BR.. (2014) Acyl protein thioesterase inhibitors as probes of dynamic S-palmitoylation., 5 (3): [PMID:25558349] [10.1039/c3md00333g] |
Source
Source(2):