Drug Information

Drug ID:  NPD2447
Drug Name:  FR-183998
Molecular Formula:  C17H19Cl2N5O2S
Canonical SMILES:  CN(CCN=C(c1cc(cc(c1)c1cc(sc1Cl)Cl)C(=NC(=N)N)O)O)C
Standard InCHI:  InChI=1S/C17H19Cl2N5O2S/c1-24(2)4-3-22-15(25)10-5-9(12-8-13(18)27-14(12)19)6-11(7-10)16(26)23-17(20)21/h5-8H,3-4H2,1-2H3,(H,22,25)(H4,20,21,23,26)
Standard InCHIKey:  WRLFHDDGGGWFLH-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2447

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

Similarity Level Similarity Score Natural Product ID
Remote Similarity 0.6204 NPC33168
Remote Similarity 0.6015 NPC198747
Remote Similarity 0.6013 NPC324702
Remote Similarity 0.6013 NPC273830
Remote Similarity 0.5955 NPC208280
Remote Similarity 0.5915 NPC318154
Remote Similarity 0.5912 NPC265521
Remote Similarity 0.5903 NPC211551
Remote Similarity 0.5903 NPC474559
Remote Similarity 0.5874 NPC471310
Remote Similarity 0.5871 NPC109151
Remote Similarity 0.587 NPC300455
Remote Similarity 0.5806 NPC86966
Remote Similarity 0.5799 NPC128237
Remote Similarity 0.5799 NPC83790
Remote Similarity 0.5786 NPC3371
Remote Similarity 0.5766 NPC172128
Remote Similarity 0.5766 NPC166487
Remote Similarity 0.5742 NPC112823
Remote Similarity 0.5734 NPC328793
Remote Similarity 0.5714 NPC146703
Remote Similarity 0.5706 NPC311658
Remote Similarity 0.5706 NPC3202
Remote Similarity 0.5694 NPC475115
Remote Similarity 0.5671 NPC132847
Remote Similarity 0.5663 NPC316906
Remote Similarity 0.56 NPC474149

Drug Structure

External Identifiers

TTD   DIB007236
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  427.06
ALogP  0.9072
MLogP  2.23
XLogP  2.297
HDA  7
HBD  4
Rotatable Bonds  14
TPSA  146.53
RO5 Violation  0