| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269746
Max Phase: Preclinical
Molecular Formula: C24H26F4N4O4S
Molecular Weight: 542.56
Associated Items:
Representations
Canonical SMILES: N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)c(F)cc1F)[C@H]1CCc2cc(F)c(F)cc21
Standard InChI: InChI=1S/C24H26F4N4O4S/c25-17-9-20(28)22(37(30,35)36)8-16(17)24(34)31-11-13-2-1-5-32(13)23(33)10-21(29)14-4-3-12-6-18(26)19(27)7-15(12)14/h6-9,13-14,21H,1-5,10-11,29H2,(H,31,34)(H2,30,35,36)/t13-,14-,21-/m0/s1
Standard InChI Key: LOMYEHUTCIYIQQ-RXSFTSLZSA-N
Associated Targets(Human)
Dipeptidyl peptidase IV 7109 Activities
Associated Targets(non-human)
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 542.56 | Molecular Weight (Monoisotopic): 542.1611 | AlogP: 2.06 | #Rotatable Bonds: 7 |
| Polar Surface Area: 135.59 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.04 | CX Basic pKa: 9.01 | CX LogP: 0.96 | CX LogD: 0.40 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.46 | Np Likeness Score: -1.11 |
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):