Drug Information

Drug ID:  NPD3292
Drug Name:  PA-1806
Molecular Formula:  C19H17N7O10S2
Canonical SMILES:  C[C@@H]1[C@H](N=C(/C(=NOCc2nc3cc(O)c(cc3nc2C(=O)O)O)/c2csc(=N)[nH]2)O)C(=O)N1S(=O)(=O)O
Standard InCHI:  InChI=1S/C19H17N7O10S2/c1-6-13(17(30)26(6)38(33,34)35)24-16(29)14(10-5-37-19(20)23-10)25-36-4-9-15(18(31)32)22-8-3-12(28)11(27)2-7(8)21-9/h2-3,5-6,13,27-28H,4H2,1H3,(H2,20,23)(H,24,29)(H,31,32)(H,33,34,35)/b25-14-/t6-,13+/m1/s1
Standard InCHIKey:  FAUHVXXXXAHABE-VHLYPECSSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3292

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
Remote Similarity 0.686 NPC478141
Remote Similarity 0.6443 NPC477516
Remote Similarity 0.6388 NPC316110
Remote Similarity 0.6388 NPC313587
Remote Similarity 0.6388 NPC315893
Remote Similarity 0.6364 NPC325297
Remote Similarity 0.6346 NPC316224
Remote Similarity 0.6343 NPC36168
Remote Similarity 0.6255 NPC82472
Remote Similarity 0.6255 NPC220851
Remote Similarity 0.6244 NPC79911
Remote Similarity 0.624 NPC272549
Remote Similarity 0.6239 NPC95898
Remote Similarity 0.6237 NPC45048
Remote Similarity 0.6226 NPC477635
Remote Similarity 0.6226 NPC477630
Remote Similarity 0.6218 NPC473639
Remote Similarity 0.6214 NPC270918
Remote Similarity 0.6212 NPC218388
Remote Similarity 0.621 NPC322064
Remote Similarity 0.6201 NPC279589
Remote Similarity 0.6199 NPC120798
Remote Similarity 0.6194 NPC250448
Remote Similarity 0.6192 NPC313421
Remote Similarity 0.619 NPC314056
Remote Similarity 0.6185 NPC74619
Remote Similarity 0.6183 NPC182507
Remote Similarity 0.6165 NPC478030
Remote Similarity 0.616 NPC316756
Remote Similarity 0.6157 NPC143325
Remote Similarity 0.6157 NPC476098
Remote Similarity 0.6151 NPC478012
Remote Similarity 0.6151 NPC478011
Remote Similarity 0.615 NPC258773
Remote Similarity 0.6148 NPC316403
Remote Similarity 0.6142 NPC181081
Remote Similarity 0.6132 NPC314930
Remote Similarity 0.6132 NPC214827
Remote Similarity 0.6129 NPC151781
Remote Similarity 0.6129 NPC316181
Remote Similarity 0.6129 NPC314176
Remote Similarity 0.6129 NPC74562
Remote Similarity 0.6123 NPC478013
Remote Similarity 0.6111 NPC128115
Remote Similarity 0.6109 NPC474188
Remote Similarity 0.6098 NPC291609
Remote Similarity 0.6094 NPC244536
Remote Similarity 0.6085 NPC110741
Remote Similarity 0.6085 NPC260434
Remote Similarity 0.6082 NPC473800
Remote Similarity 0.6082 NPC244741
Remote Similarity 0.6081 NPC215837
Remote Similarity 0.6077 NPC182222
Remote Similarity 0.6075 NPC160898
Remote Similarity 0.6071 NPC315804
Remote Similarity 0.6071 NPC477634
Remote Similarity 0.6071 NPC313804
Remote Similarity 0.607 NPC194740
Remote Similarity 0.6066 NPC472259
Remote Similarity 0.6061 NPC124300
Remote Similarity 0.6057 NPC475024
Remote Similarity 0.6056 NPC312645
Remote Similarity 0.6055 NPC214142
Remote Similarity 0.6055 NPC319232
Remote Similarity 0.6055 NPC24370
Remote Similarity 0.6053 NPC310618
Remote Similarity 0.6051 NPC227824
Remote Similarity 0.6047 NPC95240
Remote Similarity 0.6044 NPC41982
Remote Similarity 0.6041 NPC471736
Remote Similarity 0.6038 NPC284888
Remote Similarity 0.6031 NPC124920
Remote Similarity 0.6031 NPC34580
Remote Similarity 0.6031 NPC304307
Remote Similarity 0.6031 NPC118559
Remote Similarity 0.6031 NPC261251
Remote Similarity 0.6017 NPC188104
Remote Similarity 0.6017 NPC472284
Remote Similarity 0.6015 NPC303374
Remote Similarity 0.6014 NPC477633
Remote Similarity 0.6008 NPC100547
Remote Similarity 0.6008 NPC470784
Remote Similarity 0.6 NPC89508
Remote Similarity 0.6 NPC153400
Remote Similarity 0.6 NPC295452
Remote Similarity 0.6 NPC321592
Remote Similarity 0.6 NPC171393
Remote Similarity 0.6 NPC314573
Remote Similarity 0.6 NPC54803
Remote Similarity 0.5992 NPC477549
Remote Similarity 0.5985 NPC223409
Remote Similarity 0.5985 NPC322135
Remote Similarity 0.5982 NPC285635
Remote Similarity 0.5978 NPC314882
Remote Similarity 0.5977 NPC323752
Remote Similarity 0.5977 NPC323198
Remote Similarity 0.597 NPC184680
Remote Similarity 0.5969 NPC186351
Remote Similarity 0.5962 NPC14288
Remote Similarity 0.5959 NPC317572
Remote Similarity 0.5959 NPC165599
Remote Similarity 0.5949 NPC478006
Remote Similarity 0.5947 NPC470785
Remote Similarity 0.5946 NPC471762
Remote Similarity 0.5946 NPC66777
Remote Similarity 0.5944 NPC309845
Remote Similarity 0.5942 NPC75609
Remote Similarity 0.5942 NPC140284
Remote Similarity 0.5935 NPC315467
Remote Similarity 0.5933 NPC178858
Remote Similarity 0.5932 NPC90415
Remote Similarity 0.5927 NPC308392
Remote Similarity 0.5926 NPC165964
Remote Similarity 0.5924 NPC144381
Remote Similarity 0.5917 NPC476414
Remote Similarity 0.5915 NPC203635
Remote Similarity 0.5914 NPC478010
Remote Similarity 0.5914 NPC478009
Remote Similarity 0.5913 NPC477979
Remote Similarity 0.5911 NPC472287
Remote Similarity 0.5911 NPC472286
Remote Similarity 0.5909 NPC28945
Remote Similarity 0.5907 NPC157931
Remote Similarity 0.5906 NPC179896
Remote Similarity 0.5898 NPC473317
Remote Similarity 0.5897 NPC118776
Remote Similarity 0.5897 NPC266551
Remote Similarity 0.5897 NPC161887
Remote Similarity 0.5894 NPC200836
Remote Similarity 0.5894 NPC33064
Remote Similarity 0.5894 NPC245055
Remote Similarity 0.5885 NPC306376
Remote Similarity 0.5885 NPC48192
Remote Similarity 0.588 NPC5145
Remote Similarity 0.5878 NPC207686
Remote Similarity 0.5875 NPC476413
Remote Similarity 0.5872 NPC243058
Remote Similarity 0.587 NPC314648
Remote Similarity 0.5866 NPC79386
Remote Similarity 0.5865 NPC477586
Remote Similarity 0.5865 NPC477585
Remote Similarity 0.5865 NPC477588
Remote Similarity 0.5865 NPC477590
Remote Similarity 0.5859 NPC323969
Remote Similarity 0.5856 NPC220852
Remote Similarity 0.5856 NPC172222
Remote Similarity 0.5853 NPC64216
Remote Similarity 0.5853 NPC122436
Remote Similarity 0.5852 NPC1527
Remote Similarity 0.5847 NPC320394
Remote Similarity 0.5845 NPC207620
Remote Similarity 0.5844 NPC90229
Remote Similarity 0.5844 NPC141454
Remote Similarity 0.5843 NPC303658
Remote Similarity 0.5841 NPC25899
Remote Similarity 0.5837 NPC249040
Remote Similarity 0.5833 NPC97902
Remote Similarity 0.583 NPC63971
Remote Similarity 0.583 NPC91868
Remote Similarity 0.583 NPC53144
Remote Similarity 0.583 NPC125597
Remote Similarity 0.583 NPC219963
Remote Similarity 0.5827 NPC474183
Remote Similarity 0.5827 NPC469928
Remote Similarity 0.5827 NPC330009
Remote Similarity 0.5827 NPC148183
Remote Similarity 0.5827 NPC152768
Remote Similarity 0.5826 NPC276517
Remote Similarity 0.5825 NPC169716
Remote Similarity 0.5823 NPC241025
Remote Similarity 0.5823 NPC53344
Remote Similarity 0.5823 NPC321428
Remote Similarity 0.5822 NPC116573
Remote Similarity 0.582 NPC248782
Remote Similarity 0.5817 NPC85273
Remote Similarity 0.5817 NPC475196
Remote Similarity 0.5817 NPC132329
Remote Similarity 0.5813 NPC98864
Remote Similarity 0.5812 NPC256268
Remote Similarity 0.581 NPC469592
Remote Similarity 0.581 NPC471080
Remote Similarity 0.5805 NPC41501
Remote Similarity 0.5804 NPC27041
Remote Similarity 0.5801 NPC253810
Remote Similarity 0.5789 NPC15801
Remote Similarity 0.5789 NPC477589
Remote Similarity 0.5789 NPC285343
Remote Similarity 0.5789 NPC211813
Remote Similarity 0.5789 NPC477587
Remote Similarity 0.5785 NPC187145
Remote Similarity 0.5784 NPC148889
Remote Similarity 0.5783 NPC314855
Remote Similarity 0.5783 NPC313345
Remote Similarity 0.5783 NPC315638
Remote Similarity 0.5783 NPC313796
Remote Similarity 0.5781 NPC469594
Remote Similarity 0.5779 NPC156704
Remote Similarity 0.5771 NPC244856
Remote Similarity 0.5769 NPC219848
Remote Similarity 0.5765 NPC147983

Drug Structure

External Identifiers

TTD   DIB002127
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  567.05
ALogP  -2.6902
MLogP  1.46
XLogP  -0.145
HDA  13
HBD  7
Rotatable Bonds  14
TPSA  301.96
RO5 Violation  2