| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270959
Max Phase: Preclinical
Molecular Formula: C16H18N8O3S
Molecular Weight: 402.44
Associated Items:
Representations
Canonical SMILES: Cn1c(=O)n(CC(=O)N2CCN(c3ncccn3)CC2)c(=O)c2sc(N)nc21
Standard InChI: InChI=1S/C16H18N8O3S/c1-21-12-11(28-14(17)20-12)13(26)24(16(21)27)9-10(25)22-5-7-23(8-6-22)15-18-3-2-4-19-15/h2-4H,5-9H2,1H3,(H2,17,20)
Standard InChI Key: LFYRVFYPGPJUTN-UHFFFAOYSA-N
Associated Targets(Human)
Dipeptidyl peptidase IV 7109 Activities
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: 402.44 | Molecular Weight (Monoisotopic): 402.1223 | AlogP: -1.12 | #Rotatable Bonds: 3 |
| Polar Surface Area: 132.24 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.20 | CX LogP: -0.31 | CX LogD: -0.31 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.58 | Np Likeness Score: -2.00 |
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):