Drug ID: | NPD2456 |
Drug Name: | Upadacitinib Tartrate |
Molecular Formula: | C17H19F3N6O.C4H6O6.4H2O |
Canonical SMILES: | OC(C(C(=O)O)O)C(=O)O.CC[C@@H]1CN(C[C@@H]1c1cnc2n1c1cc[nH]c1nc2)C(=NCC(F)(F)F)O.O.O.O.O |
Standard InCHI: | InChI=1S/C17H19F3N6O.C4H6O6.4H2O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15;5-1(3(7)8)2(6)4(9)10;;;;/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27);1-2,5-6H,(H,7,8)(H,9,10);4*1H2/t10-,11+;;;;;/m1...../s1 |
Standard InCHIKey: | LATZVDXOTDYECD-UFTFXDLESA-N |
Max Developmental Stage: | Phase 2 |
Max Developmental Stage Source: | ChEMBL |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7