| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2337807
Max Phase: Preclinical
Molecular Formula: C28H30Cl2FN5
Molecular Weight: 526.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)N(CCNc1ccc(-c2cc(-c3ccc(F)cc3)n(-c3ccc(Cl)c(Cl)c3)n2)cn1)C(C)C
Standard InChI: InChI=1S/C28H30Cl2FN5/c1-18(2)35(19(3)4)14-13-32-28-12-7-21(17-33-28)26-16-27(20-5-8-22(31)9-6-20)36(34-26)23-10-11-24(29)25(30)15-23/h5-12,15-19H,13-14H2,1-4H3,(H,32,33)
Standard InChI Key: YTGGJNQGVUZUCW-UHFFFAOYSA-N
Associated Targets(Human)
Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 180 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: 526.49 | Molecular Weight (Monoisotopic): 525.1862 | AlogP: 7.58 | #Rotatable Bonds: 9 |
| Polar Surface Area: 45.98 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.88 | CX LogP: 7.43 | CX LogD: 4.98 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.24 | Np Likeness Score: -1.84 |
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):