Drug Information

Drug ID:  NPD4347
Drug Name:  
Molecular Formula:  C21H19ClN4O2
Canonical SMILES:  Clc1ccccc1n1[nH]c2c(c1=O)c(c1cccc(c1)N(C)C)n(c(=O)c2)C
Standard InCHI:  InChI=1S/C21H19ClN4O2/c1-24(2)14-8-6-7-13(11-14)20-19-16(12-18(27)25(20)3)23-26(21(19)28)17-10-5-4-9-15(17)22/h4-12,23H,1-3H3
Standard InCHIKey:  RGYQPQARIQKJKH-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4347

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   DIB002119
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   58496428
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  394.12
ALogP  -0.8859
MLogP  3
XLogP  4.125
HDA  6
HBD  1
Rotatable Bonds  7
TPSA  55.89
RO5 Violation  0