| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4446414
Max Phase: Preclinical
Molecular Formula: C20H26N6O2
Molecular Weight: 382.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1nnn[nH]1
Standard InChI: InChI=1S/C20H26N6O2/c27-18(12-4-9-15-7-2-1-3-8-15)25-13-6-11-17(25)20(28)26-14-5-10-16(26)19-21-23-24-22-19/h1-3,7-8,16-17H,4-6,9-14H2,(H,21,22,23,24)/t16-,17-/m0/s1
Standard InChI Key: CNZVLWIOGRZDNB-IRXDYDNUSA-N
Associated Targets(Human)
HEK293 82097 Activities
Associated Targets(non-human)
Prolyl endopeptidase 246 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Prolyl endopeptidase 55 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: 382.47 | Molecular Weight (Monoisotopic): 382.2117 | AlogP: 1.88 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.08 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.04 | CX Basic pKa: | CX LogP: 1.55 | CX LogD: -0.06 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.82 | Np Likeness Score: -1.16 |
References
| 1. Kilpeläinen TP, Tyni JK, Lahtela-Kakkonen MK, Eteläinen TS, Myöhänen TT, Wallén EAA.. (2019) Tetrazole as a Replacement of the Electrophilic Group in Characteristic Prolyl Oligopeptidase Inhibitors., 10 (12): [PMID:31857839] [10.1021/acsmedchemlett.9b00394] |
| 2. Pätsi HT, Kilpeläinen TP, Auno S, Dillemuth PMJ, Arja K, Lahtela-Kakkonen MK, Myöhänen TT, Wallén EAA.. (2021) 2-Imidazole as a Substitute for the Electrophilic Group Gives Highly Potent Prolyl Oligopeptidase Inhibitors., 12 (10.0): [PMID:34671446] [10.1021/acsmedchemlett.1c00399] |
Source
Source(1):