| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3665966
Max Phase: Preclinical
Molecular Formula: C21H23F3N4O2
Molecular Weight: 420.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CC1(C(=O)N2CC3CCN(C(=O)CC(N)Cc4cc(F)c(F)cc4F)C3C2)CC1
Standard InChI: InChI=1S/C21H23F3N4O2/c22-15-8-17(24)16(23)6-13(15)5-14(26)7-19(29)28-4-1-12-9-27(10-18(12)28)20(30)21(11-25)2-3-21/h6,8,12,14,18H,1-5,7,9-10,26H2
Standard InChI Key: NDMMXUDYKKQNKW-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: 420.44 | Molecular Weight (Monoisotopic): 420.1773 | AlogP: 1.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.43 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.78 | CX LogP: 1.02 | CX LogD: -0.38 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.73 | Np Likeness Score: -0.83 |
References
| 1. (2014) Hexahydropyrrolo[3,4-b]pyrrole derivatives, preparation methods and pharmaceutical uses thereof, |
Source
Source(1):