ID: ALA2337810
Chembl Id: CHEMBL2337810
PubChem CID: 71654567
Max Phase: Preclinical
Molecular Formula: C21H16ClF3N2O2
Molecular Weight: 420.82
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Cc1ccccc1C(F)(F)F)Nc1cc(OCc2ccc(Cl)cc2)ccn1
Standard InChI: InChI=1S/C21H16ClF3N2O2/c22-16-7-5-14(6-8-16)13-29-17-9-10-26-19(12-17)27-20(28)11-15-3-1-2-4-18(15)21(23,24)25/h1-10,12H,11,13H2,(H,26,27,28)
Standard InChI Key: GDRBOJRGVRBLBF-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: 420.82 | Molecular Weight (Monoisotopic): 420.0852 | AlogP: 5.51 | #Rotatable Bonds: 6 |
| 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: 11.89 | CX Basic pKa: 5.41 | CX LogP: 5.47 | CX LogD: 5.47 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -1.53 |
| 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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