Drug Information

Drug ID:  NPD224
Drug Name:  Amithiozone
Molecular Formula:  C10H12N4OS
Canonical SMILES:  SC(=N)N/N=C/c1ccc(cc1)N=C(O)C
Standard InCHI:  InChI=1S/C10H12N4OS/c1-7(15)13-9-4-2-8(3-5-9)6-12-14-10(11)16/h2-6H,1H3,(H,13,15)(H3,11,14,16)/b12-6+
Standard InCHIKey:  SRVJKTDHMYAMHA-WUXMJOGZSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD224

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 0.7523 NPC78154
Intermediate Similarity 0.7364 NPC92689
Intermediate Similarity 0.7037 NPC15839
Intermediate Similarity 0.7009 NPC307456
Remote Similarity 0.6825 NPC314141
Remote Similarity 0.6748 NPC37584
Remote Similarity 0.6726 NPC30445
Remote Similarity 0.6726 NPC111233
Remote Similarity 0.6694 NPC178681
Remote Similarity 0.6667 NPC173991
Remote Similarity 0.6641 NPC470550
Remote Similarity 0.6641 NPC205652
Remote Similarity 0.6637 NPC473031
Remote Similarity 0.6609 NPC191444
Remote Similarity 0.6591 NPC317564
Remote Similarity 0.6581 NPC476483
Remote Similarity 0.656 NPC164802
Remote Similarity 0.6557 NPC474430
Remote Similarity 0.6522 NPC176858
Remote Similarity 0.6522 NPC470877
Remote Similarity 0.6491 NPC262295
Remote Similarity 0.6489 NPC313449
Remote Similarity 0.6471 NPC474926
Remote Similarity 0.6466 NPC74936
Remote Similarity 0.6466 NPC159178
Remote Similarity 0.6466 NPC78041
Remote Similarity 0.6466 NPC141139
Remote Similarity 0.6466 NPC121872
Remote Similarity 0.6466 NPC209764
Remote Similarity 0.6466 NPC471307
Remote Similarity 0.6444 NPC283130
Remote Similarity 0.6444 NPC328683
Remote Similarity 0.6429 NPC476687
Remote Similarity 0.6429 NPC476685
Remote Similarity 0.6429 NPC476689
Remote Similarity 0.6377 NPC476950
Remote Similarity 0.6333 NPC471319
Remote Similarity 0.6333 NPC471320
Remote Similarity 0.6308 NPC187036
Remote Similarity 0.6308 NPC296163
Remote Similarity 0.6303 NPC471309
Remote Similarity 0.6299 NPC302790
Remote Similarity 0.6288 NPC147957
Remote Similarity 0.6286 NPC472245
Remote Similarity 0.625 NPC108339
Remote Similarity 0.6214 NPC150863
Remote Similarity 0.6212 NPC288232
Remote Similarity 0.6207 NPC471638
Remote Similarity 0.6204 NPC66775
Remote Similarity 0.6204 NPC299134
Remote Similarity 0.62 NPC259678
Remote Similarity 0.6198 NPC25565
Remote Similarity 0.6197 NPC282398
Remote Similarity 0.6174 NPC190296
Remote Similarity 0.617 NPC226662
Remote Similarity 0.6167 NPC469330
Remote Similarity 0.6154 NPC12429
Remote Similarity 0.6154 NPC471322
Remote Similarity 0.6148 NPC475439
Remote Similarity 0.6148 NPC473501
Remote Similarity 0.6134 NPC245259
Remote Similarity 0.6134 NPC226438
Remote Similarity 0.6121 NPC203076
Remote Similarity 0.6119 NPC192209
Remote Similarity 0.6118 NPC471957
Remote Similarity 0.6116 NPC303045
Remote Similarity 0.6116 NPC161972
Remote Similarity 0.6111 NPC275467
Remote Similarity 0.6099 NPC101372
Remote Similarity 0.6096 NPC287358
Remote Similarity 0.6093 NPC314372
Remote Similarity 0.6083 NPC108800
Remote Similarity 0.6081 NPC2823
Remote Similarity 0.608 NPC291610
Remote Similarity 0.6056 NPC314431
Remote Similarity 0.6056 NPC280807
Remote Similarity 0.6053 NPC14326
Remote Similarity 0.605 NPC316108
Remote Similarity 0.6042 NPC256893
Remote Similarity 0.6036 NPC98269
Remote Similarity 0.6036 NPC325662
Remote Similarity 0.6027 NPC475707
Remote Similarity 0.6017 NPC297532
Remote Similarity 0.6 NPC314287
Remote Similarity 0.6 NPC184437
Remote Similarity 0.6 NPC478040
Remote Similarity 0.6 NPC301874
Remote Similarity 0.6 NPC205946
Remote Similarity 0.5987 NPC159856
Remote Similarity 0.5986 NPC471313
Remote Similarity 0.5986 NPC471311
Remote Similarity 0.5984 NPC38262
Remote Similarity 0.5982 NPC12857
Remote Similarity 0.5973 NPC316202
Remote Similarity 0.597 NPC317031
Remote Similarity 0.5969 NPC172170
Remote Similarity 0.5963 NPC244738
Remote Similarity 0.5957 NPC322433
Remote Similarity 0.5956 NPC264580
Remote Similarity 0.5946 NPC181527
Remote Similarity 0.5946 NPC125746
Remote Similarity 0.5944 NPC89490
Remote Similarity 0.5942 NPC215519
Remote Similarity 0.594 NPC57051
Remote Similarity 0.5935 NPC317400
Remote Similarity 0.5935 NPC105818
Remote Similarity 0.5935 NPC24678
Remote Similarity 0.5931 NPC101165
Remote Similarity 0.5931 NPC324611
Remote Similarity 0.5929 NPC290094
Remote Similarity 0.5926 NPC271732
Remote Similarity 0.5926 NPC219246
Remote Similarity 0.5915 NPC478079
Remote Similarity 0.5909 NPC27802
Remote Similarity 0.5906 NPC471317
Remote Similarity 0.5906 NPC471310
Remote Similarity 0.5906 NPC472243
Remote Similarity 0.5906 NPC202613
Remote Similarity 0.5903 NPC475090
Remote Similarity 0.5903 NPC475105
Remote Similarity 0.5903 NPC329896
Remote Similarity 0.5899 NPC265605
Remote Similarity 0.5899 NPC48564
Remote Similarity 0.5899 NPC182570
Remote Similarity 0.5897 NPC216713
Remote Similarity 0.5897 NPC3210
Remote Similarity 0.5891 NPC327481
Remote Similarity 0.5887 NPC311242
Remote Similarity 0.5887 NPC27740
Remote Similarity 0.5882 NPC285731
Remote Similarity 0.5882 NPC262393
Remote Similarity 0.5882 NPC148140
Remote Similarity 0.5878 NPC470127
Remote Similarity 0.5872 NPC121708
Remote Similarity 0.5872 NPC125144
Remote Similarity 0.5862 NPC40364
Remote Similarity 0.5862 NPC22079
Remote Similarity 0.5862 NPC134825
Remote Similarity 0.5862 NPC207428
Remote Similarity 0.586 NPC259644
Remote Similarity 0.586 NPC469765
Remote Similarity 0.586 NPC469786
Remote Similarity 0.586 NPC25008
Remote Similarity 0.586 NPC73952
Remote Similarity 0.586 NPC469763
Remote Similarity 0.586 NPC469760
Remote Similarity 0.5859 NPC194390
Remote Similarity 0.5859 NPC224610
Remote Similarity 0.5859 NPC113326
Remote Similarity 0.5859 NPC88267
Remote Similarity 0.5857 NPC41174
Remote Similarity 0.5856 NPC98976
Remote Similarity 0.5854 NPC58674
Remote Similarity 0.5846 NPC434
Remote Similarity 0.5845 NPC146373
Remote Similarity 0.5845 NPC245244
Remote Similarity 0.5845 NPC166424
Remote Similarity 0.5844 NPC143872
Remote Similarity 0.5839 NPC84911
Remote Similarity 0.5839 NPC251722
Remote Similarity 0.5839 NPC81561
Remote Similarity 0.5839 NPC314102
Remote Similarity 0.5828 NPC49217
Remote Similarity 0.5828 NPC472241
Remote Similarity 0.5823 NPC70922
Remote Similarity 0.5823 NPC211572
Remote Similarity 0.5823 NPC80597
Remote Similarity 0.5823 NPC212376
Remote Similarity 0.5823 NPC75540
Remote Similarity 0.5823 NPC38736
Remote Similarity 0.5816 NPC317758
Remote Similarity 0.5816 NPC46358
Remote Similarity 0.5811 NPC159589
Remote Similarity 0.5806 NPC321617
Remote Similarity 0.5804 NPC202957
Remote Similarity 0.5804 NPC271642
Remote Similarity 0.5804 NPC169625
Remote Similarity 0.58 NPC243162
Remote Similarity 0.5798 NPC198747
Remote Similarity 0.5797 NPC226143
Remote Similarity 0.5797 NPC91958
Remote Similarity 0.5789 NPC275410
Remote Similarity 0.5786 NPC84317
Remote Similarity 0.5785 NPC476160
Remote Similarity 0.5785 NPC172128
Remote Similarity 0.5781 NPC164859
Remote Similarity 0.5775 NPC122718
Remote Similarity 0.5775 NPC325013
Remote Similarity 0.5772 NPC322040
Remote Similarity 0.5772 NPC96102
Remote Similarity 0.5772 NPC29886
Remote Similarity 0.5772 NPC261195
Remote Similarity 0.5772 NPC7067
Remote Similarity 0.5769 NPC124005
Remote Similarity 0.5769 NPC37548
Remote Similarity 0.5766 NPC113000
Remote Similarity 0.5766 NPC122327
Remote Similarity 0.5766 NPC112609
Remote Similarity 0.5764 NPC278451
Remote Similarity 0.5762 NPC73767

Drug Structure

External Identifiers

TTD   DIB010752
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  236.07
ALogP  0.4469
MLogP  1.9
XLogP  3.765
HDA  5
HBD  3
Rotatable Bonds  7
TPSA  119.63
RO5 Violation  0