ID: ALA4242290
Chembl Id: CHEMBL4242290
PubChem CID: 101886360
Max Phase: Preclinical
Molecular Formula: C20H36N4O5
Molecular Weight: 412.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
Standard InChI: InChI=1S/C20H36N4O5/c1-11(2)9-14(21)17(25)23-15(10-12(3)4)18(26)22-13(5)19(27)24-8-6-7-16(24)20(28)29/h11-16H,6-10,21H2,1-5H3,(H,22,26)(H,23,25)(H,28,29)/t13-,14-,15-,16-/m0/s1
Standard InChI Key: GXOGIDGKCLOVRP-VGWMRTNUSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 412.53 | Molecular Weight (Monoisotopic): 412.2686 | AlogP: 0.47 | #Rotatable Bonds: 10 |
| Polar Surface Area: 141.83 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.75 | CX Basic pKa: 8.13 | CX LogP: -1.67 | CX LogD: -1.74 |
| Aromatic Rings: ┄ | Heavy Atoms: 29 | QED Weighted: 0.41 | Np Likeness Score: -0.08 |
| 1. Li N, Wang LJ, Jiang B, Li XQ, Guo CL, Guo SJ, Shi DY.. (2018) Recent progress of the development of dipeptidyl peptidase-4 inhibitors for the treatment of type 2 diabetes mellitus., 151 [PMID:29609120] [10.1016/j.ejmech.2018.03.041] |
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