Drug Information

Drug ID:  NPD2782
Drug Name:  
Molecular Formula:  C18H15NO8S2
Canonical SMILES:  [O-]S(=O)(=O)Oc1ccc(cc1)C(c1ccccn1)c1ccc(cc1)OS(=O)(=O)[O-]
Standard InCHI:  InChI=1S/C18H15NO8S2/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25/h1-12,18H,(H,20,21,22)(H,23,24,25)/p-2
Standard InCHIKey:  UJIDKYTZIQTXPM-UHFFFAOYSA-L
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2782

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 0.8182 NPC133140
Intermediate Similarity 0.8182 NPC195268
Intermediate Similarity 0.8072 NPC471178
Intermediate Similarity 0.8061 NPC471177
Intermediate Similarity 0.8061 NPC59779
Intermediate Similarity 0.8061 NPC124542
Intermediate Similarity 0.7904 NPC473057
Intermediate Similarity 0.7877 NPC324149
Intermediate Similarity 0.7824 NPC473764
Intermediate Similarity 0.7824 NPC314940
Intermediate Similarity 0.7814 NPC476582
Intermediate Similarity 0.7814 NPC4071
Intermediate Similarity 0.7814 NPC476578
Intermediate Similarity 0.7798 NPC97367
Intermediate Similarity 0.7778 NPC99666
Intermediate Similarity 0.7772 NPC477019
Intermediate Similarity 0.7746 NPC224764
Intermediate Similarity 0.7735 NPC329541
Intermediate Similarity 0.7706 NPC108469
Intermediate Similarity 0.7701 NPC16452
Intermediate Similarity 0.7701 NPC476581
Intermediate Similarity 0.7701 NPC36229
Intermediate Similarity 0.7676 NPC234197
Intermediate Similarity 0.7667 NPC3715
Intermediate Similarity 0.7665 NPC26850
Intermediate Similarity 0.7657 NPC42979
Intermediate Similarity 0.7633 NPC177404
Intermediate Similarity 0.7614 NPC271792
Intermediate Similarity 0.7606 NPC470500
Intermediate Similarity 0.7586 NPC312872
Intermediate Similarity 0.7572 NPC252590
Intermediate Similarity 0.7564 NPC256893
Intermediate Similarity 0.7556 NPC46580
Intermediate Similarity 0.7543 NPC203754
Intermediate Similarity 0.7543 NPC150048
Intermediate Similarity 0.754 NPC31930
Intermediate Similarity 0.7527 NPC287437
Intermediate Similarity 0.7526 NPC313189
Intermediate Similarity 0.7526 NPC135549
Intermediate Similarity 0.7513 NPC285558
Intermediate Similarity 0.75 NPC290689
Intermediate Similarity 0.7471 NPC25899
Intermediate Similarity 0.746 NPC53144
Intermediate Similarity 0.7444 NPC314002
Intermediate Similarity 0.743 NPC220765
Intermediate Similarity 0.7427 NPC48192
Intermediate Similarity 0.7423 NPC171409
Intermediate Similarity 0.7423 NPC112206
Intermediate Similarity 0.7423 NPC202605
Intermediate Similarity 0.7423 NPC53069
Intermediate Similarity 0.7423 NPC202768
Intermediate Similarity 0.7423 NPC96405
Intermediate Similarity 0.7423 NPC296482
Intermediate Similarity 0.7419 NPC77555
Intermediate Similarity 0.7409 NPC470020
Intermediate Similarity 0.7389 NPC204717
Intermediate Similarity 0.7385 NPC236668
Intermediate Similarity 0.7382 NPC323345
Intermediate Similarity 0.7382 NPC470164
Intermediate Similarity 0.7381 NPC26872
Intermediate Similarity 0.7374 NPC206201
Intermediate Similarity 0.7374 NPC470474
Intermediate Similarity 0.7362 NPC60553
Intermediate Similarity 0.7354 NPC232727
Intermediate Similarity 0.7347 NPC146976
Intermediate Similarity 0.7333 NPC251160
Intermediate Similarity 0.733 NPC475070
Intermediate Similarity 0.733 NPC47059
Intermediate Similarity 0.733 NPC165349
Intermediate Similarity 0.733 NPC274291
Intermediate Similarity 0.733 NPC471294
Intermediate Similarity 0.733 NPC329708
Intermediate Similarity 0.733 NPC264166
Intermediate Similarity 0.733 NPC118832
Intermediate Similarity 0.7329 NPC314102
Intermediate Similarity 0.7329 NPC251722
Intermediate Similarity 0.7326 NPC267928
Intermediate Similarity 0.7326 NPC224928
Intermediate Similarity 0.732 NPC167860
Intermediate Similarity 0.732 NPC123976
Intermediate Similarity 0.7316 NPC211813
Intermediate Similarity 0.7308 NPC171171
Intermediate Similarity 0.7306 NPC477111
Intermediate Similarity 0.7303 NPC184964
Intermediate Similarity 0.7303 NPC96890
Intermediate Similarity 0.7292 NPC477113
Intermediate Similarity 0.7287 NPC192315
Intermediate Similarity 0.7285 NPC91958
Intermediate Similarity 0.7283 NPC159319
Intermediate Similarity 0.7268 NPC174758
Intermediate Similarity 0.7253 NPC295158
Intermediate Similarity 0.7249 NPC476167
Intermediate Similarity 0.7236 NPC473822
Intermediate Similarity 0.7232 NPC259545
Intermediate Similarity 0.7231 NPC5145
Intermediate Similarity 0.7231 NPC188420
Intermediate Similarity 0.7231 NPC85273
Intermediate Similarity 0.7228 NPC296527
Intermediate Similarity 0.7225 NPC315214
Intermediate Similarity 0.7225 NPC47298
Intermediate Similarity 0.7222 NPC168486
Intermediate Similarity 0.7222 NPC222592
Intermediate Similarity 0.7219 NPC146724
Intermediate Similarity 0.7216 NPC476518
Intermediate Similarity 0.7213 NPC204385
Intermediate Similarity 0.7211 NPC176538
Intermediate Similarity 0.7209 NPC84508
Intermediate Similarity 0.7204 NPC471448
Intermediate Similarity 0.7204 NPC56170
Intermediate Similarity 0.7189 NPC76748
Intermediate Similarity 0.7188 NPC475774
Intermediate Similarity 0.7188 NPC200836
Intermediate Similarity 0.7186 NPC161292
Intermediate Similarity 0.7186 NPC220523
Intermediate Similarity 0.7184 NPC32028
Intermediate Similarity 0.7181 NPC473053
Intermediate Similarity 0.7178 NPC169433
Intermediate Similarity 0.7175 NPC121658
Intermediate Similarity 0.7175 NPC14651
Intermediate Similarity 0.7168 NPC131718
Intermediate Similarity 0.7167 NPC232340
Intermediate Similarity 0.7166 NPC106937
Intermediate Similarity 0.7166 NPC307963
Intermediate Similarity 0.7164 NPC174049
Intermediate Similarity 0.7161 NPC46358
Intermediate Similarity 0.7159 NPC44161
Intermediate Similarity 0.7151 NPC92111
Intermediate Similarity 0.7143 NPC156704
Intermediate Similarity 0.7143 NPC90229
Intermediate Similarity 0.7135 NPC63562
Intermediate Similarity 0.7128 NPC82548
Intermediate Similarity 0.7128 NPC18348
Intermediate Similarity 0.7127 NPC478032
Intermediate Similarity 0.7125 NPC324611
Intermediate Similarity 0.7121 NPC271215
Intermediate Similarity 0.7121 NPC266931
Intermediate Similarity 0.7121 NPC149471
Intermediate Similarity 0.712 NPC19872
Intermediate Similarity 0.7119 NPC126481
Intermediate Similarity 0.7114 NPC213530
Intermediate Similarity 0.7114 NPC193267
Intermediate Similarity 0.7107 NPC208284
Intermediate Similarity 0.7102 NPC98187
Intermediate Similarity 0.71 NPC27041
Intermediate Similarity 0.7098 NPC245816
Intermediate Similarity 0.7098 NPC476138
Intermediate Similarity 0.7094 NPC16352
Intermediate Similarity 0.7094 NPC122463
Intermediate Similarity 0.7091 NPC245657
Intermediate Similarity 0.709 NPC251090
Intermediate Similarity 0.7089 NPC471311
Intermediate Similarity 0.7089 NPC471313
Intermediate Similarity 0.7086 NPC102423
Intermediate Similarity 0.7086 NPC118511
Intermediate Similarity 0.7085 NPC237740
Intermediate Similarity 0.7085 NPC235076
Intermediate Similarity 0.7074 NPC289786
Intermediate Similarity 0.7074 NPC473821
Intermediate Similarity 0.7074 NPC198673
Intermediate Similarity 0.7073 NPC214980
Intermediate Similarity 0.7072 NPC72980
Intermediate Similarity 0.707 NPC151489
Intermediate Similarity 0.7062 NPC63751
Intermediate Similarity 0.7059 NPC143603
Intermediate Similarity 0.7053 NPC78767
Intermediate Similarity 0.7053 NPC473814
Intermediate Similarity 0.7053 NPC74153
Intermediate Similarity 0.7052 NPC129721
Intermediate Similarity 0.7052 NPC269919
Intermediate Similarity 0.7052 NPC132680
Intermediate Similarity 0.705 NPC170114
Intermediate Similarity 0.705 NPC274982
Intermediate Similarity 0.705 NPC477110
Intermediate Similarity 0.7049 NPC133306
Intermediate Similarity 0.7049 NPC48938
Intermediate Similarity 0.7044 NPC473317
Intermediate Similarity 0.7041 NPC287208
Intermediate Similarity 0.7039 NPC111624
Intermediate Similarity 0.7037 NPC93390
Intermediate Similarity 0.7037 NPC326634
Intermediate Similarity 0.7031 NPC329747
Intermediate Similarity 0.703 NPC316811
Intermediate Similarity 0.703 NPC32002
Intermediate Similarity 0.703 NPC315348
Intermediate Similarity 0.703 NPC280853
Intermediate Similarity 0.7026 NPC175602
Intermediate Similarity 0.7021 NPC114335
Intermediate Similarity 0.7021 NPC141915
Intermediate Similarity 0.7021 NPC280964
Intermediate Similarity 0.7018 NPC153769
Intermediate Similarity 0.7017 NPC151939
Intermediate Similarity 0.7016 NPC168911
Intermediate Similarity 0.7015 NPC476041
Intermediate Similarity 0.7015 NPC304926
Intermediate Similarity 0.7011 NPC284559
Intermediate Similarity 0.7011 NPC207851
Intermediate Similarity 0.7011 NPC284678
Intermediate Similarity 0.701 NPC470501
Intermediate Similarity 0.701 NPC210434
Intermediate Similarity 0.7006 NPC41717

Drug Structure

External Identifiers

TTD   DNAP001697
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   68654
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  435.01
ALogP  -2.3753
MLogP  2.23
XLogP  1.736
HDA  7
HBD  0
Rotatable Bonds  9
TPSA  162.51
RO5 Violation  0