Drug Information

Drug ID:  NPD4834
Drug Name:  SKF-105685
Molecular Formula:  C21H42N2
Canonical SMILES:  CCCC1(CCC2(CC1)CCN(C2)CCCN(C)C)C(CC)C
Standard InCHI:  InChI=1S/C21H42N2/c1-6-9-21(19(3)7-2)12-10-20(11-13-21)14-17-23(18-20)16-8-15-22(4)5/h19H,6-18H2,1-5H3
Standard InCHIKey:  BLWNEWGVEXCTIT-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4834

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 0.8039 NPC201713
Intermediate Similarity 0.7119 NPC21781
Remote Similarity 0.6667 NPC53276
Remote Similarity 0.6562 NPC469970
Remote Similarity 0.6471 NPC15231
Remote Similarity 0.64 NPC471440
Remote Similarity 0.64 NPC471575
Remote Similarity 0.6379 NPC472828
Remote Similarity 0.6338 NPC7214
Remote Similarity 0.6324 NPC120167
Remote Similarity 0.6324 NPC473442
Remote Similarity 0.6269 NPC271640
Remote Similarity 0.625 NPC153803
Remote Similarity 0.6176 NPC245223
Remote Similarity 0.6176 NPC124384
Remote Similarity 0.6 NPC265789
Remote Similarity 0.6 NPC21773
Remote Similarity 0.5932 NPC243635
Remote Similarity 0.5932 NPC151004
Remote Similarity 0.5932 NPC228980
Remote Similarity 0.5921 NPC152039
Remote Similarity 0.5921 NPC118329
Remote Similarity 0.5921 NPC474122
Remote Similarity 0.589 NPC25110
Remote Similarity 0.5882 NPC473035
Remote Similarity 0.5882 NPC326791
Remote Similarity 0.5882 NPC166030
Remote Similarity 0.5873 NPC231129
Remote Similarity 0.5833 NPC475272
Remote Similarity 0.5833 NPC476904
Remote Similarity 0.5781 NPC82919
Remote Similarity 0.5769 NPC171639
Remote Similarity 0.5758 NPC472544
Remote Similarity 0.5753 NPC125828
Remote Similarity 0.5714 NPC329782
Remote Similarity 0.5667 NPC212905
Remote Similarity 0.5641 NPC472312
Remote Similarity 0.5606 NPC219621

Drug Structure

External Identifiers

TTD   DIB004088
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  322.33
ALogP  -0.5226
MLogP  3.55
XLogP  6.737
HDA  2
HBD  0
Rotatable Bonds  13
TPSA  6.48
RO5 Violation  1