| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4454059
Max Phase: Preclinical
Molecular Formula: C20H22F3N3O5S
Molecular Weight: 473.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCN(C)CC1
Standard InChI: InChI=1S/C20H22F3N3O5S/c1-25-7-9-26(10-8-25)16-5-4-14(20(21,22)23)12-15(16)24-32(29,30)18-11-13(19(27)28)3-6-17(18)31-2/h3-6,11-12,24H,7-10H2,1-2H3,(H,27,28)
Standard InChI Key: XFDSGNPQDSSLBH-UHFFFAOYSA-N
Associated Targets(Human)
Endoplasmic reticulum aminopeptidase 2 387 Activities
Endoplasmic reticulum aminopeptidase 1 581 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Interleukin-1 receptor antagonist protein 23 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: 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 |
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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: 473.47 | Molecular Weight (Monoisotopic): 473.1232 | AlogP: 2.96 | #Rotatable Bonds: 6 |
| Polar Surface Area: 99.18 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.06 | CX Basic pKa: 7.56 | CX LogP: 0.09 | CX LogD: -0.52 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.67 | Np Likeness Score: -1.69 |
References
| 1. Maben Z, Arya R, Rane D, An WF, Metkar S, Hickey M, Bender S, Ali A, Nguyen TT, Evnouchidou I, Schilling R, Stratikos E, Golden J, Stern LJ.. (2020) Discovery of Selective Inhibitors of Endoplasmic Reticulum Aminopeptidase 1., 63 (1): [PMID:31841350] [10.1021/acs.jmedchem.9b00293] |
Source
Source(1):