Drug Information

Drug ID:  NPD792
Drug Name:  aprikalim
Molecular Formula:  C12H16N2OS2
Canonical SMILES:  CN=C([C@@]1(CCCCS1=O)c1cccnc1)S
Standard InCHI:  InChI=1S/C12H16N2OS2/c1-13-11(16)12(6-2-3-8-17(12)15)10-5-4-7-14-9-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,13,16)/t12-,17?/m1/s1
Standard InCHIKey:  GKEMHVLBZNVZOI-MTATWXBHSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD792

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 0.8244 NPC91958
Intermediate Similarity 0.8209 NPC290094
Intermediate Similarity 0.8168 NPC240136
Intermediate Similarity 0.8168 NPC297486
Intermediate Similarity 0.8168 NPC471402
Intermediate Similarity 0.8047 NPC27802
Intermediate Similarity 0.8029 NPC169625
Intermediate Similarity 0.8029 NPC202957
Intermediate Similarity 0.8015 NPC476322
Intermediate Similarity 0.8 NPC329825
Intermediate Similarity 0.797 NPC143603
Intermediate Similarity 0.7956 NPC146373
Intermediate Similarity 0.7956 NPC245244
Intermediate Similarity 0.7956 NPC166424
Intermediate Similarity 0.7926 NPC265605
Intermediate Similarity 0.7926 NPC48564
Intermediate Similarity 0.7926 NPC182570
Intermediate Similarity 0.7914 NPC89490
Intermediate Similarity 0.7857 NPC475105
Intermediate Similarity 0.7857 NPC329896
Intermediate Similarity 0.7857 NPC475090
Intermediate Similarity 0.7823 NPC477977
Intermediate Similarity 0.7815 NPC470823
Intermediate Similarity 0.7812 NPC76540
Intermediate Similarity 0.7801 NPC69914
Intermediate Similarity 0.773 NPC476131
Intermediate Similarity 0.7718 NPC285731
Intermediate Similarity 0.7714 NPC471311
Intermediate Similarity 0.7714 NPC471313
Intermediate Similarity 0.7626 NPC27740
Intermediate Similarity 0.7622 NPC101165
Intermediate Similarity 0.7613 NPC469897
Intermediate Similarity 0.7603 NPC251722
Intermediate Similarity 0.7603 NPC314102
Intermediate Similarity 0.7594 NPC473901
Intermediate Similarity 0.7582 NPC216713
Intermediate Similarity 0.7554 NPC46358
Intermediate Similarity 0.7552 NPC282398
Intermediate Similarity 0.7519 NPC235843
Intermediate Similarity 0.75 NPC316811
Intermediate Similarity 0.75 NPC256893
Intermediate Similarity 0.75 NPC315348
Intermediate Similarity 0.75 NPC32002
Intermediate Similarity 0.75 NPC471322
Intermediate Similarity 0.7482 NPC56856
Intermediate Similarity 0.7394 NPC135488
Intermediate Similarity 0.7391 NPC11863
Intermediate Similarity 0.7386 NPC471957
Intermediate Similarity 0.7379 NPC324611
Intermediate Similarity 0.7344 NPC83987
Intermediate Similarity 0.7273 NPC470111
Intermediate Similarity 0.7273 NPC231655
Intermediate Similarity 0.7248 NPC65408
Intermediate Similarity 0.7248 NPC471312
Intermediate Similarity 0.7248 NPC150259
Intermediate Similarity 0.7239 NPC91895
Intermediate Similarity 0.72 NPC169433
Intermediate Similarity 0.7197 NPC200214
Intermediate Similarity 0.7179 NPC40070
Intermediate Similarity 0.7161 NPC477974
Intermediate Similarity 0.7153 NPC476140
Intermediate Similarity 0.7152 NPC73767
Intermediate Similarity 0.7143 NPC86288
Intermediate Similarity 0.7134 NPC470233
Intermediate Similarity 0.7133 NPC84911
Intermediate Similarity 0.7122 NPC81561
Intermediate Similarity 0.7105 NPC469783
Intermediate Similarity 0.7105 NPC469768
Intermediate Similarity 0.7105 NPC469761
Intermediate Similarity 0.7105 NPC469779
Intermediate Similarity 0.7105 NPC469780
Intermediate Similarity 0.7105 NPC469784
Intermediate Similarity 0.7105 NPC469767
Intermediate Similarity 0.7103 NPC212125
Intermediate Similarity 0.7067 NPC261195
Intermediate Similarity 0.7067 NPC29886
Intermediate Similarity 0.7067 NPC96102
Intermediate Similarity 0.7059 NPC476454
Intermediate Similarity 0.7059 NPC469766
Intermediate Similarity 0.7051 NPC201380
Intermediate Similarity 0.7051 NPC179787
Intermediate Similarity 0.705 NPC148140
Intermediate Similarity 0.705 NPC476566
Intermediate Similarity 0.7039 NPC110126
Intermediate Similarity 0.7032 NPC314372
Intermediate Similarity 0.7024 NPC248454
Intermediate Similarity 0.702 NPC105127
Intermediate Similarity 0.7013 NPC190296
Intermediate Similarity 0.7006 NPC321911
Remote Similarity 0.6987 NPC63545
Remote Similarity 0.6981 NPC138842
Remote Similarity 0.6968 NPC471323
Remote Similarity 0.6959 NPC315320
Remote Similarity 0.6957 NPC129721
Remote Similarity 0.6943 NPC469811
Remote Similarity 0.6928 NPC104483
Remote Similarity 0.6903 NPC20144
Remote Similarity 0.6883 NPC279081
Remote Similarity 0.6871 NPC306397
Remote Similarity 0.686 NPC163055
Remote Similarity 0.6857 NPC255909
Remote Similarity 0.6855 NPC24678
Remote Similarity 0.6855 NPC148592
Remote Similarity 0.6855 NPC105818
Remote Similarity 0.6855 NPC53947
Remote Similarity 0.6853 NPC215519
Remote Similarity 0.6852 NPC236711
Remote Similarity 0.6831 NPC162689
Remote Similarity 0.6831 NPC54102
Remote Similarity 0.6829 NPC71079
Remote Similarity 0.6815 NPC159856
Remote Similarity 0.6815 NPC467188
Remote Similarity 0.681 NPC56765
Remote Similarity 0.68 NPC82295
Remote Similarity 0.679 NPC51054
Remote Similarity 0.6788 NPC478182
Remote Similarity 0.6788 NPC474217
Remote Similarity 0.6776 NPC198988
Remote Similarity 0.6774 NPC230002
Remote Similarity 0.6772 NPC143872
Remote Similarity 0.6772 NPC288838
Remote Similarity 0.677 NPC259644
Remote Similarity 0.677 NPC25008
Remote Similarity 0.677 NPC469763
Remote Similarity 0.677 NPC469760
Remote Similarity 0.677 NPC325903
Remote Similarity 0.677 NPC73952
Remote Similarity 0.677 NPC469765
Remote Similarity 0.677 NPC469786
Remote Similarity 0.6761 NPC103119
Remote Similarity 0.6757 NPC165370
Remote Similarity 0.6757 NPC278451
Remote Similarity 0.6755 NPC322488
Remote Similarity 0.6744 NPC164228
Remote Similarity 0.6738 NPC84268
Remote Similarity 0.6732 NPC29702
Remote Similarity 0.6732 NPC325252
Remote Similarity 0.673 NPC105811
Remote Similarity 0.6728 NPC212376
Remote Similarity 0.6728 NPC75540
Remote Similarity 0.6728 NPC211572
Remote Similarity 0.6728 NPC80597
Remote Similarity 0.6728 NPC70922
Remote Similarity 0.6727 NPC471177
Remote Similarity 0.6727 NPC59779
Remote Similarity 0.6727 NPC124542
Remote Similarity 0.6726 NPC116961
Remote Similarity 0.6711 NPC471589
Remote Similarity 0.671 NPC88097
Remote Similarity 0.6708 NPC70406
Remote Similarity 0.6707 NPC98187
Remote Similarity 0.6707 NPC127730
Remote Similarity 0.6707 NPC293487
Remote Similarity 0.6707 NPC477591
Remote Similarity 0.6707 NPC278366
Remote Similarity 0.6707 NPC80681
Remote Similarity 0.6687 NPC476464
Remote Similarity 0.6687 NPC473057
Remote Similarity 0.6687 NPC97367
Remote Similarity 0.6687 NPC90723
Remote Similarity 0.6667 NPC59084
Remote Similarity 0.6667 NPC44773
Remote Similarity 0.6667 NPC470204
Remote Similarity 0.6667 NPC122718
Remote Similarity 0.6667 NPC2949
Remote Similarity 0.6667 NPC213774
Remote Similarity 0.6667 NPC215584
Remote Similarity 0.6647 NPC471178
Remote Similarity 0.6647 NPC477975
Remote Similarity 0.6647 NPC85918
Remote Similarity 0.6646 NPC167635
Remote Similarity 0.6646 NPC286427
Remote Similarity 0.6646 NPC193740
Remote Similarity 0.6645 NPC330326
Remote Similarity 0.6627 NPC225018
Remote Similarity 0.6627 NPC470203
Remote Similarity 0.6624 NPC473868
Remote Similarity 0.6624 NPC63157
Remote Similarity 0.6624 NPC88121
Remote Similarity 0.6623 NPC22079
Remote Similarity 0.6607 NPC56233
Remote Similarity 0.6606 NPC41257
Remote Similarity 0.6606 NPC206819
Remote Similarity 0.6606 NPC135141
Remote Similarity 0.6606 NPC318065
Remote Similarity 0.6606 NPC92796
Remote Similarity 0.6604 NPC469525
Remote Similarity 0.6588 NPC201634
Remote Similarity 0.6587 NPC478184
Remote Similarity 0.6587 NPC265100
Remote Similarity 0.6585 NPC469785
Remote Similarity 0.6566 NPC122141
Remote Similarity 0.6564 NPC141926
Remote Similarity 0.6564 NPC251391
Remote Similarity 0.6545 NPC216643
Remote Similarity 0.6545 NPC469762
Remote Similarity 0.6543 NPC313889
Remote Similarity 0.6543 NPC473878
Remote Similarity 0.6541 NPC469308
Remote Similarity 0.6527 NPC478185

Drug Structure

External Identifiers

TTD   DIB002103
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  268.07
ALogP  -0.8032
MLogP  2.23
XLogP  0.516
HDA  3
HBD  0
Rotatable Bonds  4
TPSA  100.33
RO5 Violation  0