| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3665964
Max Phase: Preclinical
Molecular Formula: C20H25F4N3O2
Molecular Weight: 415.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(F)C(=O)N1CC2CCN(C(=O)CC(N)Cc3cc(F)c(F)cc3F)C2C1
Standard InChI: InChI=1S/C20H25F4N3O2/c1-20(2,24)19(29)26-9-11-3-4-27(17(11)10-26)18(28)7-13(25)5-12-6-15(22)16(23)8-14(12)21/h6,8,11,13,17H,3-5,7,9-10,25H2,1-2H3
Standard InChI Key: HQQONCVLYGCKBV-UHFFFAOYSA-N
Associated Targets(non-human)
Dipeptidyl peptidase IV 407 Activities
Molecule Features
| 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 |
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: 415.43 | Molecular Weight (Monoisotopic): 415.1883 | AlogP: 2.17 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.64 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.78 | CX LogP: 1.51 | CX LogD: 0.11 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.59 | Np Likeness Score: -0.76 |
References
| 1. (2014) Hexahydropyrrolo[3,4-b]pyrrole derivatives, preparation methods and pharmaceutical uses thereof, |
Source
Source(1):