| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5270939
Max Phase: Preclinical
Molecular Formula: C17H24ClN3O
Molecular Weight: 321.85
Associated Items:
Representations
Canonical SMILES: O=C(CN1CCN(c2cccc(Cl)c2)CC1)N1CCCCC1
Standard InChI: InChI=1S/C17H24ClN3O/c18-15-5-4-6-16(13-15)20-11-9-19(10-12-20)14-17(22)21-7-2-1-3-8-21/h4-6,13H,1-3,7-12,14H2
Standard InChI Key: LQHOLKLOZULOET-UHFFFAOYSA-N
Associated Targets(Human)
Dipeptidyl peptidase IV 7109 Activities
Associated Targets(non-human)
Rattus norvegicus 775804 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: | 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: 321.85 | Molecular Weight (Monoisotopic): 321.1608 | AlogP: 2.47 | #Rotatable Bonds: 3 |
| Polar Surface Area: 26.79 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.59 | CX LogP: 2.50 | CX LogD: 2.44 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.86 | Np Likeness Score: -2.06 |
References
| 1. Kumar S, Mittal A, Mittal A.. (2021) A review upon medicinal perspective and designing rationale of DPP-4 inhibitors., 46 [PMID:34428715] [10.1016/j.bmc.2021.116354] |
Source
Source(1):