Drug Information

Drug ID:  NPD4318
Drug Name:  
Molecular Formula:  C21H16FN3OS
Canonical SMILES:  Fc1ccc(cc1)c1[nH]c(nc1c1ccncc1)c1ccc(cc1)S(=O)C
Standard InCHI:  InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
Standard InCHIKey:  CDMGBJANTYXAIV-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4318

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   DNC001280
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   176155
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  377.10
ALogP  -0.3596
MLogP  3.11
XLogP  3.874
HDA  4
HBD  1
Rotatable Bonds  6
TPSA  77.85
RO5 Violation  0