ID: ALA2337801
Chembl Id: CHEMBL2337801
PubChem CID: 71089299
Max Phase: Preclinical
Molecular Formula: C22H21ClN2O2
Molecular Weight: 380.88
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CCc1ccccc1)Nc1cc(COCc2ccc(Cl)cc2)ccn1
Standard InChI: InChI=1S/C22H21ClN2O2/c23-20-9-6-18(7-10-20)15-27-16-19-12-13-24-21(14-19)25-22(26)11-8-17-4-2-1-3-5-17/h1-7,9-10,12-14H,8,11,15-16H2,(H,24,25,26)
Standard InChI Key: SQJFOZROFKZDSE-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: 380.88 | Molecular Weight (Monoisotopic): 380.1292 | AlogP: 5.02 | #Rotatable Bonds: 8 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.07 | CX Basic pKa: 3.93 | CX LogP: 5.07 | CX LogD: 5.07 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.60 | Np Likeness Score: -0.98 |
| 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(1):
