Drug Information

Drug ID:  NPD2704
Drug Name:  Gusperimus
Molecular Formula:  C17H37N7O3
Canonical SMILES:  NCCCNCCCCN=C(C(N=C(CCCCCCNC(=N)N)O)O)O
Standard InCHI:  InChI=1S/C17H37N7O3/c18-9-7-11-21-10-5-6-12-22-15(26)16(27)24-14(25)8-3-1-2-4-13-23-17(19)20/h16,21,27H,1-13,18H2,(H,22,26)(H,24,25)(H4,19,20,23)
Standard InCHIKey:  IDINUJSAMVOPCM-UHFFFAOYSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD2704

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 0.7101 NPC216415
Intermediate Similarity 0.7101 NPC476537
Remote Similarity 0.6667 NPC191774
Remote Similarity 0.6329 NPC328457
Remote Similarity 0.6304 NPC216278
Remote Similarity 0.6212 NPC289484
Remote Similarity 0.6212 NPC319709
Remote Similarity 0.6184 NPC278881
Remote Similarity 0.6133 NPC145627
Remote Similarity 0.6 NPC474322
Remote Similarity 0.5974 NPC41429
Remote Similarity 0.5926 NPC476695
Remote Similarity 0.5926 NPC476694
Remote Similarity 0.5926 NPC476696
Remote Similarity 0.5915 NPC270041
Remote Similarity 0.59 NPC314398
Remote Similarity 0.59 NPC239705
Remote Similarity 0.59 NPC314413
Remote Similarity 0.589 NPC8979
Remote Similarity 0.5854 NPC474468
Remote Similarity 0.5842 NPC62845
Remote Similarity 0.5842 NPC322449
Remote Similarity 0.5842 NPC166242
Remote Similarity 0.5842 NPC92874
Remote Similarity 0.5842 NPC189854
Remote Similarity 0.5795 NPC242077
Remote Similarity 0.5789 NPC314510
Remote Similarity 0.5784 NPC10897
Remote Similarity 0.5784 NPC325900
Remote Similarity 0.5775 NPC123814
Remote Similarity 0.575 NPC471418
Remote Similarity 0.575 NPC195165
Remote Similarity 0.5692 NPC319114
Remote Similarity 0.5679 NPC268922
Remote Similarity 0.5679 NPC133183
Remote Similarity 0.5641 NPC226453
Remote Similarity 0.5641 NPC313420
Remote Similarity 0.5641 NPC103130
Remote Similarity 0.5625 NPC240230
Remote Similarity 0.561 NPC473710
Remote Similarity 0.561 NPC475694

Drug Structure

External Identifiers

TTD   DNAP001359
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   55361
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  387.30
ALogP  -4.2731
MLogP  2.23
XLogP  0.003
HDA  10
HBD  8
Rotatable Bonds  23
TPSA  185.36
RO5 Violation  2