| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA556196
Max Phase: Preclinical
Molecular Formula: C17H24ClF3N4O2
Molecular Weight: 372.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C)[C@H](N)C(=O)N1CCCN1C(=O)Nc1ccccc1C(F)(F)F.Cl
Standard InChI: InChI=1S/C17H23F3N4O2.ClH/c1-3-11(2)14(21)15(25)23-9-6-10-24(23)16(26)22-13-8-5-4-7-12(13)17(18,19)20;/h4-5,7-8,11,14H,3,6,9-10,21H2,1-2H3,(H,22,26);1H/t11?,14-;/m0./s1
Standard InChI Key: FBNCGBGYMGFJCZ-WKRKBMNRSA-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: 372.39 | Molecular Weight (Monoisotopic): 372.1773 | AlogP: 3.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.67 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.53 | CX Basic pKa: 8.06 | CX LogP: 2.48 | CX LogD: 1.74 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.85 | Np Likeness Score: -0.94 |
References
| 1. Ahn JH, Kim JA, Kim HM, Kwon HM, Huh SC, Rhee SD, Kim KR, Yang SD, Park SD, Lee JM, Kim SS, Cheon HG.. (2005) Synthesis and evaluation of pyrazolidine derivatives as dipeptidyl peptidase IV (DP-IV) inhibitors., 15 (5): [PMID:15713382] [10.1016/j.bmcl.2005.01.020] |
Source
Source(1):