| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2337805
Max Phase: Preclinical
Molecular Formula: C21H17F3N2O2
Molecular Weight: 386.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cc1cc(F)cc(F)c1)Nc1cc(COCc2ccc(F)cc2)ccn1
Standard InChI: InChI=1S/C21H17F3N2O2/c22-17-3-1-14(2-4-17)12-28-13-15-5-6-25-20(9-15)26-21(27)10-16-7-18(23)11-19(24)8-16/h1-9,11H,10,12-13H2,(H,25,26,27)
Standard InChI Key: HRPHEPIAXRGWIS-UHFFFAOYSA-N
Associated Targets(non-human)
Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 21 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: 386.37 | Molecular Weight (Monoisotopic): 386.1242 | AlogP: 4.40 | #Rotatable Bonds: 7 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.99 | CX Basic pKa: 3.92 | CX LogP: 4.45 | CX LogD: 4.45 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.66 | Np Likeness Score: -1.27 |
References
| 1. Ichihara Y, Fujimura R, Tsuneki H, Wada T, Okamoto K, Gouda H, Hirono S, Sugimoto K, Matsuya Y, Sasaoka T, Toyooka N.. (2013) Rational design and synthesis of 4-substituted 2-pyridin-2-ylamides with inhibitory effects on SH2 domain-containing inositol 5'-phosphatase 2 (SHIP2)., 62 [PMID:23434638] [10.1016/j.ejmech.2013.01.014] |
Source
Source(1):