Drug Information

Drug ID:  NPD7104
Drug Name:  
Molecular Formula:  C28H37N3O3S3
Canonical SMILES:  OC(=Nc1ncc(s1)SCCN1CCCC1)[C@@]1(C[C@H]1C1CCCCC1)c1ccc(cc1)S(=O)(=O)C1CC1
Standard InCHI:  InChI=1S/C28H37N3O3S3/c32-26(30-27-29-19-25(36-27)35-17-16-31-14-4-5-15-31)28(18-24(28)20-6-2-1-3-7-20)21-8-10-22(11-9-21)37(33,34)23-12-13-23/h8-11,19-20,23-24H,1-7,12-18H2,(H,29,30,32)/t24-,28-/m0/s1
Standard InCHIKey:  QIIVJLHCZUTGSD-CUBQBAPOSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7104

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 0.6517 NPC106235
Remote Similarity 0.6517 NPC239660
Remote Similarity 0.6513 NPC161143
Remote Similarity 0.6346 NPC75498
Remote Similarity 0.6283 NPC475920
Remote Similarity 0.6085 NPC257511
Remote Similarity 0.6051 NPC476103
Remote Similarity 0.598 NPC161242
Remote Similarity 0.592 NPC263485
Remote Similarity 0.592 NPC229160
Remote Similarity 0.592 NPC25316
Remote Similarity 0.5918 NPC24990
Remote Similarity 0.59 NPC476080
Remote Similarity 0.59 NPC475534
Remote Similarity 0.5882 NPC49051
Remote Similarity 0.5882 NPC96016
Remote Similarity 0.5871 NPC475330
Remote Similarity 0.5842 NPC174652
Remote Similarity 0.5764 NPC164228
Remote Similarity 0.5743 NPC248454
Remote Similarity 0.5694 NPC329961
Remote Similarity 0.5694 NPC122427
Remote Similarity 0.5676 NPC110602
Remote Similarity 0.5676 NPC75726
Remote Similarity 0.5676 NPC31385
Remote Similarity 0.5631 NPC163055
Remote Similarity 0.5607 NPC39092

Drug Structure

External Identifiers

TTD   DIB009065
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   46832368
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  559.20
ALogP  -1.2102
MLogP  3.55
XLogP  6.066
HDA  6
HBD  1
Rotatable Bonds  11
TPSA  144.78
RO5 Violation  1