Drug Information

Drug ID:  NPD397
Drug Name:  beta alethine
Molecular Formula:  C10H22N4O2S2
Canonical SMILES:  NCCC(=NCCSSCCN=C(CCN)O)O
Standard InCHI:  InChI=1S/C10H22N4O2S2/c11-3-1-9(15)13-5-7-17-18-8-6-14-10(16)2-4-12/h1-8,11-12H2,(H,13,15)(H,14,16)
Standard InCHIKey:  WELIVEBWRWAGOM-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD397

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 0.7059 NPC319175
Remote Similarity 0.6842 NPC321419
Remote Similarity 0.6512 NPC328698
Remote Similarity 0.6458 NPC319114
Remote Similarity 0.625 NPC126779
Remote Similarity 0.625 NPC321202
Remote Similarity 0.6129 NPC174304
Remote Similarity 0.6129 NPC325597
Remote Similarity 0.6111 NPC125736
Remote Similarity 0.6094 NPC319046
Remote Similarity 0.5968 NPC289691
Remote Similarity 0.5962 NPC297220
Remote Similarity 0.5962 NPC213876
Remote Similarity 0.5962 NPC185755
Remote Similarity 0.5882 NPC326521
Remote Similarity 0.5789 NPC321118
Remote Similarity 0.5789 NPC316889
Remote Similarity 0.569 NPC327831
Remote Similarity 0.566 NPC306238
Remote Similarity 0.566 NPC248970
Remote Similarity 0.5625 NPC69179
Remote Similarity 0.5625 NPC25237

Drug Structure

External Identifiers

TTD   DIB002458
DrugBank   DB05800
ChEMBL   CHEMBL1183627
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   69532
ChEBI  
CAS Number  646-08-2

Drug Properties

Molecular Weight  294.12
ALogP  -0.791
MLogP  1.68
XLogP  -0.62
HDA  6
HBD  4
Rotatable Bonds  15
TPSA  167.82
RO5 Violation  1