Drug Information

Drug ID:  NPD4926
Drug Name:  
Molecular Formula:  C22H21N3O5
Canonical SMILES:  CNCCn1c(=O)c2cc(OC)c(cc2c2c1c1cc3OCOc3cc1nc2)OC
Standard InCHI:  InChI=1S/C22H21N3O5/c1-23-4-5-25-21-14-8-19-20(30-11-29-19)9-16(14)24-10-15(21)12-6-17(27-2)18(28-3)7-13(12)22(25)26/h6-10,23H,4-5,11H2,1-3H3
Standard InCHIKey:  BAORCAMWLWRZQG-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4926

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   DIB012915
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   10294813
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  407.15
ALogP  -1.336
MLogP  3
XLogP  1.251
HDA  4
HBD  1
Rotatable Bonds  8
TPSA  82.15
RO5 Violation  0