Drug Information

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

  Structural Similarity Between NPASS Natural Products and NPD2456

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.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Drug Structure

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External Identifiers

TTD  
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  380.16
ALogP  -0.4219
MLogP  2.23
XLogP  3.745
HDA  7
HBD  2
Rotatable Bonds  10
TPSA  81.81
RO5 Violation  0