| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3665968
Max Phase: Preclinical
Molecular Formula: C24H26F3N3O4S
Molecular Weight: 509.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1cccc(C(=O)N2CC3CCN(C(=O)CC(N)Cc4cc(F)c(F)cc4F)C3C2)c1
Standard InChI: InChI=1S/C24H26F3N3O4S/c1-35(33,34)18-4-2-3-14(8-18)24(32)29-12-15-5-6-30(22(15)13-29)23(31)10-17(28)7-16-9-20(26)21(27)11-19(16)25/h2-4,8-9,11,15,17,22H,5-7,10,12-13,28H2,1H3
Standard InChI Key: USIYDIOPKBFAMU-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: 509.55 | Molecular Weight (Monoisotopic): 509.1596 | AlogP: 2.14 | #Rotatable Bonds: 6 |
| Polar Surface Area: 100.78 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.78 | CX LogP: 1.12 | CX LogD: -0.27 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.60 | Np Likeness Score: -1.35 |
References
| 1. (2014) Hexahydropyrrolo[3,4-b]pyrrole derivatives, preparation methods and pharmaceutical uses thereof, |
Source
Source(1):