| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5272644
Max Phase: Preclinical
Molecular Formula: C25H29F2N3O4S
Molecular Weight: 505.59
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1cccc(C(=O)NC[C@@H]2CCCN2C(=O)C[C@H](N)[C@H]2CCc3cc(F)c(F)cc32)c1
Standard InChI: InChI=1S/C25H29F2N3O4S/c1-35(33,34)18-6-2-4-16(10-18)25(32)29-14-17-5-3-9-30(17)24(31)13-23(28)19-8-7-15-11-21(26)22(27)12-20(15)19/h2,4,6,10-12,17,19,23H,3,5,7-9,13-14,28H2,1H3,(H,29,32)/t17-,19-,23-/m0/s1
Standard InChI Key: MRWOAUNXINHSAL-LTMIRXACSA-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: 505.59 | Molecular Weight (Monoisotopic): 505.1847 | AlogP: 2.54 | #Rotatable Bonds: 7 |
| Polar Surface Area: 109.57 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.95 | CX LogP: 1.68 | CX LogD: 0.14 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.60 | Np Likeness Score: -1.14 |
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):