ID: ALA4483620
Chembl Id: CHEMBL4483620
PubChem CID: 155540783
Max Phase: Preclinical
Molecular Formula: C18H24N2O4
Molecular Weight: 332.40
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@H](NC(=O)CCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
Standard InChI: InChI=1S/C18H24N2O4/c1-13(17(22)20-12-6-10-15(20)18(23)24)19-16(21)11-5-9-14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12H2,1H3,(H,19,21)(H,23,24)/t13-,15-/m0/s1
Standard InChI Key: FWSIULONSQBZEO-ZFWWWQNUSA-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: 332.40 | Molecular Weight (Monoisotopic): 332.1736 | AlogP: 1.59 | #Rotatable Bonds: 7 |
| Polar Surface Area: 86.71 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.81 | CX Basic pKa: ┄ | CX LogP: 1.70 | CX LogD: -1.56 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: -0.60 |
| 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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