Drug Information

Drug ID:  NPD2849
Drug Name:  
Molecular Formula:  C18H18N4O3S2
Canonical SMILES:  O=C(N(c1nc(c(s1)S(=O)(=O)N)C)C)Cc1ccc(cc1)c1ccccn1
Standard InCHI:  InChI=1S/C18H18N4O3S2/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h3-10H,11H2,1-2H3,(H2,19,24,25)
Standard InCHIKey:  IVZKZONQVYTCKC-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2849

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 0.7143 NPC469308
Remote Similarity 0.6938 NPC294693
Remote Similarity 0.6931 NPC16659
Remote Similarity 0.6919 NPC91895
Remote Similarity 0.69 NPC317054
Remote Similarity 0.6881 NPC265710
Remote Similarity 0.6858 NPC19170
Remote Similarity 0.6844 NPC253987
Remote Similarity 0.6818 NPC56233
Remote Similarity 0.6802 NPC470732
Remote Similarity 0.6802 NPC470731
Remote Similarity 0.6769 NPC297862
Remote Similarity 0.6749 NPC473380
Remote Similarity 0.6749 NPC240088
Remote Similarity 0.672 NPC65408
Remote Similarity 0.6717 NPC478182
Remote Similarity 0.6716 NPC248462
Remote Similarity 0.6701 NPC200214
Remote Similarity 0.6699 NPC255909
Remote Similarity 0.6683 NPC141612
Remote Similarity 0.6683 NPC164228
Remote Similarity 0.6683 NPC135601
Remote Similarity 0.6683 NPC17273
Remote Similarity 0.6667 NPC470203
Remote Similarity 0.6652 NPC63279
Remote Similarity 0.665 NPC114637
Remote Similarity 0.6636 NPC116555
Remote Similarity 0.6635 NPC99939
Remote Similarity 0.6635 NPC308931
Remote Similarity 0.6634 NPC11126
Remote Similarity 0.6624 NPC297642
Remote Similarity 0.6623 NPC312942
Remote Similarity 0.6623 NPC327095
Remote Similarity 0.6619 NPC103119
Remote Similarity 0.6616 NPC470204
Remote Similarity 0.6605 NPC474389
Remote Similarity 0.6594 NPC40455
Remote Similarity 0.6594 NPC476817
Remote Similarity 0.6587 NPC228835
Remote Similarity 0.6566 NPC293487
Remote Similarity 0.6564 NPC470823
Remote Similarity 0.6562 NPC285731
Remote Similarity 0.6557 NPC117244
Remote Similarity 0.6557 NPC473763
Remote Similarity 0.655 NPC478184
Remote Similarity 0.6524 NPC94752
Remote Similarity 0.6518 NPC31385
Remote Similarity 0.6518 NPC75726
Remote Similarity 0.6518 NPC110602
Remote Similarity 0.6507 NPC21429
Remote Similarity 0.6507 NPC477003
Remote Similarity 0.6505 NPC248454
Remote Similarity 0.6505 NPC64436
Remote Similarity 0.65 NPC473376
Remote Similarity 0.649 NPC191415
Remote Similarity 0.6485 NPC478183
Remote Similarity 0.6485 NPC49217
Remote Similarity 0.6481 NPC272483
Remote Similarity 0.648 NPC216713
Remote Similarity 0.648 NPC470233
Remote Similarity 0.6479 NPC476460
Remote Similarity 0.6476 NPC173344
Remote Similarity 0.6458 NPC39092
Remote Similarity 0.6455 NPC317701
Remote Similarity 0.6455 NPC314102
Remote Similarity 0.6455 NPC251722
Remote Similarity 0.6453 NPC477176
Remote Similarity 0.6453 NPC470729
Remote Similarity 0.6453 NPC477175
Remote Similarity 0.6453 NPC470730
Remote Similarity 0.6447 NPC149014
Remote Similarity 0.6447 NPC161108
Remote Similarity 0.6444 NPC153980
Remote Similarity 0.6444 NPC6865
Remote Similarity 0.6439 NPC161861
Remote Similarity 0.6429 NPC148592
Remote Similarity 0.6429 NPC40070
Remote Similarity 0.6426 NPC475859
Remote Similarity 0.6426 NPC474877
Remote Similarity 0.6426 NPC477177
Remote Similarity 0.6426 NPC475969
Remote Similarity 0.6425 NPC157583
Remote Similarity 0.6422 NPC32534
Remote Similarity 0.6418 NPC194881
Remote Similarity 0.6418 NPC225018
Remote Similarity 0.6418 NPC242116
Remote Similarity 0.6418 NPC478185
Remote Similarity 0.6415 NPC17059
Remote Similarity 0.641 NPC471957
Remote Similarity 0.641 NPC470111
Remote Similarity 0.6408 NPC469938
Remote Similarity 0.6408 NPC469529
Remote Similarity 0.64 NPC72956
Remote Similarity 0.6398 NPC165743
Remote Similarity 0.6392 NPC470440
Remote Similarity 0.6391 NPC77022
Remote Similarity 0.6386 NPC265100
Remote Similarity 0.6381 NPC102755
Remote Similarity 0.6381 NPC163055
Remote Similarity 0.6368 NPC150259
Remote Similarity 0.6368 NPC122141
Remote Similarity 0.6364 NPC216221
Remote Similarity 0.6364 NPC73994
Remote Similarity 0.6359 NPC143872
Remote Similarity 0.6351 NPC88115
Remote Similarity 0.635 NPC316910
Remote Similarity 0.635 NPC469897
Remote Similarity 0.6346 NPC14113
Remote Similarity 0.6346 NPC84827
Remote Similarity 0.6346 NPC145885
Remote Similarity 0.6346 NPC284775
Remote Similarity 0.6343 NPC188821
Remote Similarity 0.6343 NPC474180
Remote Similarity 0.6335 NPC106757
Remote Similarity 0.6332 NPC476297
Remote Similarity 0.6332 NPC267811
Remote Similarity 0.6332 NPC476219
Remote Similarity 0.6327 NPC179787
Remote Similarity 0.6327 NPC201380
Remote Similarity 0.6321 NPC133003
Remote Similarity 0.6321 NPC88121
Remote Similarity 0.6318 NPC80681
Remote Similarity 0.6316 NPC213468
Remote Similarity 0.6316 NPC12649
Remote Similarity 0.6313 NPC472260
Remote Similarity 0.6308 NPC314372
Remote Similarity 0.6308 NPC321708
Remote Similarity 0.6305 NPC271797
Remote Similarity 0.6305 NPC21174
Remote Similarity 0.6303 NPC470205
Remote Similarity 0.6302 NPC73767
Remote Similarity 0.63 NPC471193
Remote Similarity 0.63 NPC471194
Remote Similarity 0.6295 NPC243850
Remote Similarity 0.6294 NPC321911
Remote Similarity 0.6291 NPC62749
Remote Similarity 0.6289 NPC190296
Remote Similarity 0.6288 NPC471192
Remote Similarity 0.6287 NPC44773
Remote Similarity 0.6287 NPC215584
Remote Similarity 0.6286 NPC24864
Remote Similarity 0.6283 NPC147810
Remote Similarity 0.6276 NPC63545
Remote Similarity 0.6274 NPC467063
Remote Similarity 0.6274 NPC108011
Remote Similarity 0.6272 NPC54744
Remote Similarity 0.6272 NPC282247
Remote Similarity 0.6269 NPC129721
Remote Similarity 0.6269 NPC469767
Remote Similarity 0.6269 NPC469761
Remote Similarity 0.6269 NPC469784
Remote Similarity 0.6269 NPC469779
Remote Similarity 0.6269 NPC469768
Remote Similarity 0.6269 NPC469780
Remote Similarity 0.6269 NPC469783
Remote Similarity 0.6268 NPC237188
Remote Similarity 0.6268 NPC83774
Remote Similarity 0.6263 NPC53947
Remote Similarity 0.6263 NPC24678
Remote Similarity 0.6263 NPC105818
Remote Similarity 0.6256 NPC307191
Remote Similarity 0.6256 NPC167710
Remote Similarity 0.6245 NPC69843
Remote Similarity 0.6245 NPC116622
Remote Similarity 0.6244 NPC469811
Remote Similarity 0.6238 NPC56765
Remote Similarity 0.6238 NPC135141
Remote Similarity 0.6238 NPC92796
Remote Similarity 0.6237 NPC469766
Remote Similarity 0.6233 NPC138562
Remote Similarity 0.6233 NPC213629
Remote Similarity 0.6233 NPC472289
Remote Similarity 0.6226 NPC161143
Remote Similarity 0.6225 NPC90723
Remote Similarity 0.6224 NPC204141
Remote Similarity 0.6221 NPC471386
Remote Similarity 0.622 NPC267885
Remote Similarity 0.6219 NPC51054
Remote Similarity 0.6218 NPC110126
Remote Similarity 0.6218 NPC104483
Remote Similarity 0.6216 NPC300183
Remote Similarity 0.6214 NPC78020
Remote Similarity 0.6209 NPC61011
Remote Similarity 0.6204 NPC324091
Remote Similarity 0.62 NPC25008
Remote Similarity 0.62 NPC259644
Remote Similarity 0.62 NPC73952
Remote Similarity 0.62 NPC469760
Remote Similarity 0.62 NPC469765
Remote Similarity 0.62 NPC325903
Remote Similarity 0.62 NPC469786
Remote Similarity 0.62 NPC469763
Remote Similarity 0.6199 NPC268744
Remote Similarity 0.6199 NPC474318
Remote Similarity 0.6199 NPC201266
Remote Similarity 0.6199 NPC475914
Remote Similarity 0.6199 NPC153123
Remote Similarity 0.6199 NPC220797
Remote Similarity 0.6198 NPC84911
Remote Similarity 0.6196 NPC46358

Drug Structure

External Identifiers

TTD   DNC000277
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   491941
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  402.08
ALogP  -0.4041
MLogP  2.45
XLogP  2.672
HDA  7
HBD  1
Rotatable Bonds  9
TPSA  142.87
RO5 Violation  0