ID: ALA4470147
Chembl Id: CHEMBL4470147
PubChem CID: 155534376
Max Phase: Preclinical
Molecular Formula: C19H25N3O2
Molecular Weight: 327.43
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@@H](C(=O)N1CCC[C@H]1C#N)N(C)C(=O)CCCc1ccccc1
Standard InChI: InChI=1S/C19H25N3O2/c1-15(19(24)22-13-7-11-17(22)14-20)21(2)18(23)12-6-10-16-8-4-3-5-9-16/h3-5,8-9,15,17H,6-7,10-13H2,1-2H3/t15-,17-/m0/s1
Standard InChI Key: GDNPDHOSCKVMAB-RDJZCZTQSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 327.43 | Molecular Weight (Monoisotopic): 327.1947 | AlogP: 2.37 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.41 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.98 | CX LogD: 1.98 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.81 | Np Likeness Score: -0.56 |
| 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] |
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