Drug Information

Drug ID:  NPD9702
Drug Name:  B-428
Molecular Formula:  C9H7IN2S
Canonical SMILES:  NC(=N)c1sc2c(c1)c(I)ccc2
Standard InCHI:  InChI=1S/C9H7IN2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H3,11,12)
Standard InCHIKey:  YERQOXAYAFWFEJ-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9702

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 0.7115 NPC148231
Remote Similarity 0.6275 NPC299134
Remote Similarity 0.6019 NPC471376
Remote Similarity 0.6019 NPC244738
Remote Similarity 0.598 NPC219246
Remote Similarity 0.5948 NPC469330
Remote Similarity 0.5943 NPC325662
Remote Similarity 0.5943 NPC98269
Remote Similarity 0.5909 NPC119677
Remote Similarity 0.5902 NPC469974
Remote Similarity 0.5842 NPC52330
Remote Similarity 0.5833 NPC8981
Remote Similarity 0.5825 NPC229235
Remote Similarity 0.5825 NPC470795
Remote Similarity 0.5812 NPC322040
Remote Similarity 0.5812 NPC7067
Remote Similarity 0.5789 NPC161108
Remote Similarity 0.578 NPC195713
Remote Similarity 0.5741 NPC12857
Remote Similarity 0.5728 NPC5324
Remote Similarity 0.5728 NPC473206
Remote Similarity 0.5714 NPC169016
Remote Similarity 0.569 NPC191444
Remote Similarity 0.5678 NPC300455
Remote Similarity 0.566 NPC122327
Remote Similarity 0.566 NPC112609
Remote Similarity 0.566 NPC113000
Remote Similarity 0.5649 NPC317031
Remote Similarity 0.5634 NPC130655
Remote Similarity 0.563 NPC108339
Remote Similarity 0.5619 NPC470796
Remote Similarity 0.5607 NPC98976
Remote Similarity 0.5607 NPC276699
Remote Similarity 0.5603 NPC176858

Drug Structure

External Identifiers

TTD   DIB016598
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  301.94
ALogP  1.5341
MLogP  2.01
XLogP  3.017
HDA  2
HBD  2
Rotatable Bonds  3
TPSA  78.11
RO5 Violation  0