| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3665962
Max Phase: Preclinical
Molecular Formula: C17H22F3N3O
Molecular Weight: 341.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CC2CCN(C(=O)CC(N)Cc3cc(F)c(F)cc3F)C2C1
Standard InChI: InChI=1S/C17H22F3N3O/c1-22-8-10-2-3-23(16(10)9-22)17(24)6-12(21)4-11-5-14(19)15(20)7-13(11)18/h5,7,10,12,16H,2-4,6,8-9,21H2,1H3
Standard InChI Key: CHZLSTXMQWLTDD-UHFFFAOYSA-N
Associated Targets(non-human)
Dipeptidyl peptidase IV 407 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 341.38 | Molecular Weight (Monoisotopic): 341.1715 | AlogP: 1.53 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.57 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.99 | CX LogP: 1.20 | CX LogD: -1.37 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.85 | Np Likeness Score: -0.58 |
References
| 1. (2014) Hexahydropyrrolo[3,4-b]pyrrole derivatives, preparation methods and pharmaceutical uses thereof, |
Source
Source(1):