ID: ALA2337814
Chembl Id: CHEMBL2337814
PubChem CID: 71089315
Max Phase: Preclinical
Molecular Formula: C22H22N2O2
Molecular Weight: 346.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CCc1ccccc1)Nc1cc(COCc2ccccc2)ccn1
Standard InChI: InChI=1S/C22H22N2O2/c25-22(12-11-18-7-3-1-4-8-18)24-21-15-20(13-14-23-21)17-26-16-19-9-5-2-6-10-19/h1-10,13-15H,11-12,16-17H2,(H,23,24,25)
Standard InChI Key: BWCMKPAPVKFJPR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 346.43 | Molecular Weight (Monoisotopic): 346.1681 | AlogP: 4.37 | #Rotatable Bonds: 8 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.07 | CX Basic pKa: 3.93 | CX LogP: 4.47 | CX LogD: 4.47 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: -0.75 |
| 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] |
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