ID: ALA4552659
Chembl Id: CHEMBL4552659
PubChem CID: 155556394
Max Phase: Preclinical
Molecular Formula: C20H26N2O4
Molecular Weight: 358.44
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
Standard InChI: InChI=1S/C20H26N2O4/c23-18(12-4-9-15-7-2-1-3-8-15)21-13-5-10-16(21)19(24)22-14-6-11-17(22)20(25)26/h1-3,7-8,16-17H,4-6,9-14H2,(H,25,26)/t16-,17-/m0/s1
Standard InChI Key: UHJCOKBUMCCUPH-IRXDYDNUSA-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: 358.44 | Molecular Weight (Monoisotopic): 358.1893 | AlogP: 2.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.92 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.82 | CX Basic pKa: ┄ | CX LogP: 1.97 | CX LogD: -1.28 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.84 | Np Likeness Score: -0.52 |
| 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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