| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3665967
Max Phase: Preclinical
Molecular Formula: C21H28F3N3O2
Molecular Weight: 411.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C(=O)N1CC2CCN(C(=O)CC(N)Cc3cc(F)c(F)cc3F)C2C1
Standard InChI: InChI=1S/C21H28F3N3O2/c1-21(2,3)20(29)26-10-12-4-5-27(18(12)11-26)19(28)8-14(25)6-13-7-16(23)17(24)9-15(13)22/h7,9,12,14,18H,4-6,8,10-11,25H2,1-3H3
Standard InChI Key: FAWFCXIXFONRRV-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: 411.47 | Molecular Weight (Monoisotopic): 411.2134 | AlogP: 2.47 | #Rotatable Bonds: 4 |
| 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: 2.23 | CX LogD: 0.84 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.77 | Np Likeness Score: -0.93 |
References
| 1. (2014) Hexahydropyrrolo[3,4-b]pyrrole derivatives, preparation methods and pharmaceutical uses thereof, |
Source
Source(1):