Drug Information

Drug ID:  NPD3727
Drug Name:  bertosamil
Molecular Formula:  C19H36N2
Canonical SMILES:  CC(CN1CC2CN(CC(C1)C12CCCCC1)C(C)C)C
Standard InCHI:  InChI=1S/C19H36N2/c1-15(2)10-20-11-17-13-21(16(3)4)14-18(12-20)19(17)8-6-5-7-9-19/h15-18H,5-14H2,1-4H3
Standard InCHIKey:  AOIVZQPSIHOHMP-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3727

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
Intermediate Similarity 0.7818 NPC243635
Intermediate Similarity 0.7818 NPC151004
Intermediate Similarity 0.7818 NPC228980
Intermediate Similarity 0.7778 NPC201713
Intermediate Similarity 0.7213 NPC21781
Remote Similarity 0.6857 NPC17770
Remote Similarity 0.6774 NPC231129
Remote Similarity 0.6769 NPC53276
Remote Similarity 0.6667 NPC82919
Remote Similarity 0.6667 NPC469970
Remote Similarity 0.6429 NPC120167
Remote Similarity 0.6429 NPC473442
Remote Similarity 0.6377 NPC271640
Remote Similarity 0.6286 NPC245223
Remote Similarity 0.6286 NPC124384
Remote Similarity 0.6282 NPC153734
Remote Similarity 0.6267 NPC39308
Remote Similarity 0.623 NPC472828
Remote Similarity 0.6226 NPC471575
Remote Similarity 0.6226 NPC471440
Remote Similarity 0.6111 NPC21773
Remote Similarity 0.6111 NPC265789
Remote Similarity 0.6061 NPC112398
Remote Similarity 0.6056 NPC266383
Remote Similarity 0.6056 NPC290231
Remote Similarity 0.6056 NPC48448
Remote Similarity 0.6056 NPC180401
Remote Similarity 0.6056 NPC271803
Remote Similarity 0.6056 NPC206241
Remote Similarity 0.6056 NPC68043
Remote Similarity 0.6 NPC15231
Remote Similarity 0.6 NPC7214
Remote Similarity 0.6 NPC25110
Remote Similarity 0.5946 NPC476904
Remote Similarity 0.5897 NPC12035
Remote Similarity 0.5875 NPC171639
Remote Similarity 0.5833 NPC153803
Remote Similarity 0.5806 NPC212905
Remote Similarity 0.5797 NPC476559
Remote Similarity 0.5753 NPC127553
Remote Similarity 0.5753 NPC255050
Remote Similarity 0.5658 NPC80447
Remote Similarity 0.5658 NPC125828
Remote Similarity 0.5652 NPC472544
Remote Similarity 0.5636 NPC167301
Remote Similarity 0.5625 NPC474122
Remote Similarity 0.5625 NPC118329
Remote Similarity 0.5625 NPC90150
Remote Similarity 0.5625 NPC152039

Drug Structure

External Identifiers

TTD   DIB008591
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  292.29
ALogP  -1.0117
MLogP  3.33
XLogP  4.76
HDA  2
HBD  0
Rotatable Bonds  7
TPSA  6.48
RO5 Violation  0