| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA345903
Max Phase: Preclinical
Molecular Formula: C22H22N2O4
Molecular Weight: 378.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C[C@@H]1CCCN1C(=O)C1Cc2ccccc2N1C(=O)OCc1ccccc1
Standard InChI: InChI=1S/C22H22N2O4/c25-14-18-10-6-12-23(18)21(26)20-13-17-9-4-5-11-19(17)24(20)22(27)28-15-16-7-2-1-3-8-16/h1-5,7-9,11,14,18,20H,6,10,12-13,15H2/t18-,20?/m0/s1
Standard InChI Key: XRXFKEILBVBZIC-LROBGIAVSA-N
Associated Targets(non-human)
Prolyl endopeptidase 55 Activities
Mus musculus 284745 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: 378.43 | Molecular Weight (Monoisotopic): 378.1580 | AlogP: 2.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.73 | CX LogD: 2.73 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.77 | Np Likeness Score: -0.29 |
References
| 1. Bakker AV, Daffeh J, Jung S, Vincent LA, Nagel AA, Spencer RW, Vinick FJ, Faraci W. (1991) Novel in vitro and in vivo inhibitors of prolyl endopeptidase, 1 (11): [10.1016/S0960-894X(01)81156-2] |
Source
Source(1):