| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5270627
Max Phase: Preclinical
Molecular Formula: C18H19ClN6O3S
Molecular Weight: 434.91
Associated Items:
Representations
Canonical SMILES: Cn1c(=O)n(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)c(=O)c2sc(N)nc21
Standard InChI: InChI=1S/C18H19ClN6O3S/c1-22-15-14(29-17(20)21-15)16(27)25(18(22)28)10-13(26)24-8-6-23(7-9-24)12-4-2-11(19)3-5-12/h2-5H,6-10H2,1H3,(H2,20,21)
Standard InChI Key: XBXMXODWSVKKGG-UHFFFAOYSA-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 |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 434.91 | Molecular Weight (Monoisotopic): 434.0928 | AlogP: 0.74 | #Rotatable Bonds: 3 |
| Polar Surface Area: 106.46 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.69 | CX LogP: 1.54 | CX LogD: 1.54 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.65 | Np Likeness Score: -1.94 |
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):