Drug Information

Drug ID:  NPD235
Drug Name:  anpirtoline
Molecular Formula:  C10H13ClN2S
Canonical SMILES:  Clc1cccc(n1)SC1CCNCC1
Standard InCHI:  InChI=1S/C10H13ClN2S/c11-9-2-1-3-10(13-9)14-8-4-6-12-7-5-8/h1-3,8,12H,4-7H2
Standard InCHIKey:  GGALEXMXDMUMDM-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD235

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 0.7218 NPC473901
Intermediate Similarity 0.7163 NPC135488
Intermediate Similarity 0.702 NPC320863
Intermediate Similarity 0.7 NPC56856
Remote Similarity 0.6906 NPC11863
Remote Similarity 0.6853 NPC146373
Remote Similarity 0.6853 NPC166424
Remote Similarity 0.6853 NPC245244
Remote Similarity 0.6842 NPC476454
Remote Similarity 0.6692 NPC83987
Remote Similarity 0.6646 NPC148592
Remote Similarity 0.6621 NPC273714
Remote Similarity 0.6575 NPC476140
Remote Similarity 0.6552 NPC27740
Remote Similarity 0.6538 NPC213774
Remote Similarity 0.65 NPC84268
Remote Similarity 0.6494 NPC315348
Remote Similarity 0.6494 NPC32002
Remote Similarity 0.6486 NPC287895
Remote Similarity 0.6481 NPC476464
Remote Similarity 0.6471 NPC471312
Remote Similarity 0.6397 NPC76540
Remote Similarity 0.6397 NPC231655
Remote Similarity 0.6377 NPC27802
Remote Similarity 0.6358 NPC161108
Remote Similarity 0.6343 NPC328877
Remote Similarity 0.6341 NPC469897
Remote Similarity 0.6327 NPC476322
Remote Similarity 0.6296 NPC216713
Remote Similarity 0.6296 NPC470823
Remote Similarity 0.6286 NPC235843
Remote Similarity 0.6284 NPC69277
Remote Similarity 0.6267 NPC89490
Remote Similarity 0.6264 NPC164228
Remote Similarity 0.625 NPC91958
Remote Similarity 0.625 NPC101165
Remote Similarity 0.6242 NPC151779
Remote Similarity 0.6225 NPC475090
Remote Similarity 0.6225 NPC329896
Remote Similarity 0.6225 NPC475105
Remote Similarity 0.6197 NPC143156
Remote Similarity 0.6194 NPC325252
Remote Similarity 0.6184 NPC282398
Remote Similarity 0.6181 NPC240136
Remote Similarity 0.6181 NPC297486
Remote Similarity 0.6181 NPC471402
Remote Similarity 0.6178 NPC88097
Remote Similarity 0.6144 NPC471322
Remote Similarity 0.6138 NPC143603
Remote Similarity 0.6129 NPC198988
Remote Similarity 0.6122 NPC48564
Remote Similarity 0.6122 NPC265605
Remote Similarity 0.6122 NPC182570
Remote Similarity 0.6118 NPC476131
Remote Similarity 0.6101 NPC88121
Remote Similarity 0.6081 NPC329825
Remote Similarity 0.6078 NPC69914
Remote Similarity 0.604 NPC290094
Remote Similarity 0.6012 NPC471957
Remote Similarity 0.6 NPC148140
Remote Similarity 0.5974 NPC22079
Remote Similarity 0.5959 NPC81561
Remote Similarity 0.5949 NPC125746
Remote Similarity 0.5938 NPC59084
Remote Similarity 0.5938 NPC2949
Remote Similarity 0.5938 NPC115611
Remote Similarity 0.5933 NPC46358
Remote Similarity 0.5921 NPC202957
Remote Similarity 0.5921 NPC169625
Remote Similarity 0.5918 NPC162689
Remote Similarity 0.5918 NPC54102
Remote Similarity 0.5917 NPC477591
Remote Similarity 0.5917 NPC474791
Remote Similarity 0.5915 NPC21605
Remote Similarity 0.5901 NPC473868
Remote Similarity 0.5901 NPC63157
Remote Similarity 0.589 NPC204141
Remote Similarity 0.5886 NPC218268
Remote Similarity 0.5886 NPC96102
Remote Similarity 0.5882 NPC471311
Remote Similarity 0.5882 NPC306397
Remote Similarity 0.5882 NPC471313
Remote Similarity 0.5868 NPC200214
Remote Similarity 0.5867 NPC41174
Remote Similarity 0.5862 NPC116961
Remote Similarity 0.5849 NPC84911
Remote Similarity 0.5849 NPC105127
Remote Similarity 0.5839 NPC215519
Remote Similarity 0.5833 NPC229055
Remote Similarity 0.5833 NPC82295
Remote Similarity 0.5833 NPC476219
Remote Similarity 0.5822 NPC125416
Remote Similarity 0.5818 NPC469811
Remote Similarity 0.5817 NPC250361
Remote Similarity 0.5817 NPC469949
Remote Similarity 0.5808 NPC470233
Remote Similarity 0.5799 NPC169586
Remote Similarity 0.5793 NPC470440
Remote Similarity 0.5786 NPC261195
Remote Similarity 0.5786 NPC29886
Remote Similarity 0.5783 NPC321911
Remote Similarity 0.5779 NPC212125
Remote Similarity 0.5776 NPC110126
Remote Similarity 0.5776 NPC73767
Remote Similarity 0.5758 NPC63545
Remote Similarity 0.5742 NPC473762
Remote Similarity 0.5741 NPC469780
Remote Similarity 0.5741 NPC469768
Remote Similarity 0.5741 NPC469784
Remote Similarity 0.5741 NPC469783
Remote Similarity 0.5741 NPC469779
Remote Similarity 0.5741 NPC469761
Remote Similarity 0.5741 NPC279081
Remote Similarity 0.5741 NPC469767
Remote Similarity 0.5732 NPC256893
Remote Similarity 0.5732 NPC324611
Remote Similarity 0.5731 NPC221786
Remote Similarity 0.5731 NPC474880
Remote Similarity 0.5731 NPC475990
Remote Similarity 0.5723 NPC201380
Remote Similarity 0.5723 NPC179787
Remote Similarity 0.5722 NPC314919
Remote Similarity 0.5706 NPC469766
Remote Similarity 0.5705 NPC473587
Remote Similarity 0.5698 NPC248454
Remote Similarity 0.5697 NPC467188
Remote Similarity 0.5696 NPC330326
Remote Similarity 0.5686 NPC122718
Remote Similarity 0.568 NPC325903
Remote Similarity 0.5677 NPC321053
Remote Similarity 0.5676 NPC476566
Remote Similarity 0.5671 NPC20144
Remote Similarity 0.5671 NPC190296
Remote Similarity 0.5669 NPC475428
Remote Similarity 0.5663 NPC288838
Remote Similarity 0.5663 NPC143872
Remote Similarity 0.5655 NPC33421
Remote Similarity 0.5652 NPC251722
Remote Similarity 0.5652 NPC314102
Remote Similarity 0.5649 NPC151489
Remote Similarity 0.5647 NPC476297
Remote Similarity 0.5644 NPC230002
Remote Similarity 0.5644 NPC284635
Remote Similarity 0.5635 NPC249662
Remote Similarity 0.5633 NPC475450
Remote Similarity 0.5633 NPC179365
Remote Similarity 0.5632 NPC272483
Remote Similarity 0.5629 NPC105811
Remote Similarity 0.5618 NPC314557
Remote Similarity 0.5617 NPC104049
Remote Similarity 0.5614 NPC115049
Remote Similarity 0.5612 NPC175916
Remote Similarity 0.5607 NPC229173
Remote Similarity 0.5606 NPC147810
Remote Similarity 0.5602 NPC159856
Remote Similarity 0.5602 NPC314372
Remote Similarity 0.5602 NPC86288
Remote Similarity 0.5602 NPC285731

Drug Structure

External Identifiers

TTD   DIB012993
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  228.05
ALogP  0.1007
MLogP  2.12
XLogP  2.562
HDA  2
HBD  1
Rotatable Bonds  3
TPSA  50.22
RO5 Violation  0