| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268983
Max Phase: Preclinical
Molecular Formula: C23H29N5O3
Molecular Weight: 423.52
Associated Items:
Representations
Canonical SMILES: CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cccc(C(=O)NCC)c2)c1=O
Standard InChI: InChI=1S/C23H29N5O3/c1-3-5-12-27-20(26-11-7-10-19(24)16-26)14-21(29)28(23(27)31)15-17-8-6-9-18(13-17)22(30)25-4-2/h6,8-9,13-14,19H,4,7,10-12,15-16,24H2,1-2H3,(H,25,30)/t19-/m1/s1
Standard InChI Key: MUSLOIQMAFGEQN-LJQANCHMSA-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: 423.52 | Molecular Weight (Monoisotopic): 423.2270 | AlogP: 0.76 | #Rotatable Bonds: 6 |
| Polar Surface Area: 102.36 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.47 | CX LogP: 1.80 | CX LogD: -0.23 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.67 | Np Likeness Score: -1.10 |
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):