Drug Information

Drug ID:  NPD8091
Drug Name:  Tariquidar
Molecular Formula:  C38H38N4O6
Canonical SMILES:  COc1cc(C(=O)Nc2ccc(cc2)CCN2CCc3c(C2)cc(c(c3)OC)OC)c(cc1OC)N=C(c1cnc2c(c1)cccc2)O
Standard InCHI:  InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
Standard InCHIKey:  LGGHDPFKSSRQNS-UHFFFAOYSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8091

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
High Similarity 0.8802 NPC132385
High Similarity 0.8536 NPC270515
Intermediate Similarity 0.8333 NPC208522
Intermediate Similarity 0.8122 NPC146976
Intermediate Similarity 0.8079 NPC236668
Intermediate Similarity 0.7992 NPC49547
Intermediate Similarity 0.7992 NPC303374
Intermediate Similarity 0.7983 NPC24019
Intermediate Similarity 0.7975 NPC74575
Intermediate Similarity 0.7957 NPC210434
Intermediate Similarity 0.7925 NPC253675
Intermediate Similarity 0.7893 NPC477549
Intermediate Similarity 0.7893 NPC295228
Intermediate Similarity 0.7884 NPC172222
Intermediate Similarity 0.7879 NPC202605
Intermediate Similarity 0.7879 NPC112206
Intermediate Similarity 0.787 NPC290689
Intermediate Similarity 0.7866 NPC246381
Intermediate Similarity 0.7846 NPC15406
Intermediate Similarity 0.781 NPC22481
Intermediate Similarity 0.7807 NPC476581
Intermediate Similarity 0.7807 NPC16452
Intermediate Similarity 0.7807 NPC36229
Intermediate Similarity 0.7796 NPC41501
Intermediate Similarity 0.7792 NPC470020
Intermediate Similarity 0.7782 NPC470018
Intermediate Similarity 0.7778 NPC90875
Intermediate Similarity 0.7764 NPC210296
Intermediate Similarity 0.7743 NPC476582
Intermediate Similarity 0.7743 NPC4071
Intermediate Similarity 0.7743 NPC476578
Intermediate Similarity 0.7743 NPC100734
Intermediate Similarity 0.7743 NPC88923
Intermediate Similarity 0.7743 NPC315634
Intermediate Similarity 0.7727 NPC201508
Intermediate Similarity 0.7714 NPC189903
Intermediate Similarity 0.7714 NPC182907
Intermediate Similarity 0.7699 NPC322482
Intermediate Similarity 0.7695 NPC233334
Intermediate Similarity 0.7686 NPC278525
Intermediate Similarity 0.7675 NPC31930
Intermediate Similarity 0.7673 NPC108342
Intermediate Similarity 0.7659 NPC183537
Intermediate Similarity 0.7657 NPC280272
Intermediate Similarity 0.7656 NPC89549
Intermediate Similarity 0.7645 NPC471762
Intermediate Similarity 0.7645 NPC66777
Intermediate Similarity 0.7642 NPC470022
Intermediate Similarity 0.7631 NPC142385
Intermediate Similarity 0.7617 NPC266931
Intermediate Similarity 0.7611 NPC101350
Intermediate Similarity 0.7603 NPC157931
Intermediate Similarity 0.7592 NPC255800
Intermediate Similarity 0.7592 NPC96584
Intermediate Similarity 0.7589 NPC137353
Intermediate Similarity 0.7589 NPC77878
Intermediate Similarity 0.7588 NPC191489
Intermediate Similarity 0.7586 NPC193238
Intermediate Similarity 0.7579 NPC91868
Intermediate Similarity 0.7579 NPC63971
Intermediate Similarity 0.7574 NPC53069
Intermediate Similarity 0.7574 NPC202768
Intermediate Similarity 0.7574 NPC296482
Intermediate Similarity 0.7574 NPC316981
Intermediate Similarity 0.7571 NPC235685
Intermediate Similarity 0.7562 NPC214980
Intermediate Similarity 0.7556 NPC195268
Intermediate Similarity 0.7556 NPC133140
Intermediate Similarity 0.7552 NPC122436
Intermediate Similarity 0.7549 NPC134637
Intermediate Similarity 0.7549 NPC284685
Intermediate Similarity 0.754 NPC166722
Intermediate Similarity 0.7539 NPC478083
Intermediate Similarity 0.7531 NPC478078
Intermediate Similarity 0.753 NPC124313
Intermediate Similarity 0.753 NPC473187
Intermediate Similarity 0.752 NPC72905
Intermediate Similarity 0.752 NPC84164
Intermediate Similarity 0.752 NPC207283
Intermediate Similarity 0.7511 NPC313189
Intermediate Similarity 0.751 NPC477112
Intermediate Similarity 0.748 NPC119134
Intermediate Similarity 0.7461 NPC329982
Intermediate Similarity 0.746 NPC470017
Intermediate Similarity 0.7458 NPC74360
Intermediate Similarity 0.7458 NPC193267
Intermediate Similarity 0.7458 NPC213530
Intermediate Similarity 0.7451 NPC473188
Intermediate Similarity 0.7427 NPC276657
Intermediate Similarity 0.7426 NPC171409
Intermediate Similarity 0.7426 NPC96405
Intermediate Similarity 0.7417 NPC173080
Intermediate Similarity 0.7415 NPC309845
Intermediate Similarity 0.7395 NPC162530
Intermediate Similarity 0.7379 NPC329631
Intermediate Similarity 0.7377 NPC473449
Intermediate Similarity 0.7375 NPC313327
Intermediate Similarity 0.7368 NPC260434
Intermediate Similarity 0.7366 NPC118121
Intermediate Similarity 0.7366 NPC216612
Intermediate Similarity 0.7366 NPC220851
Intermediate Similarity 0.7364 NPC237740
Intermediate Similarity 0.7362 NPC107123
Intermediate Similarity 0.7362 NPC135549
Intermediate Similarity 0.7362 NPC178858
Intermediate Similarity 0.7362 NPC475666
Intermediate Similarity 0.7358 NPC311906
Intermediate Similarity 0.7355 NPC472099
Intermediate Similarity 0.7352 NPC188400
Intermediate Similarity 0.735 NPC285558
Intermediate Similarity 0.7344 NPC100079
Intermediate Similarity 0.7344 NPC23614
Intermediate Similarity 0.7344 NPC204446
Intermediate Similarity 0.7339 NPC207686
Intermediate Similarity 0.7328 NPC234197
Intermediate Similarity 0.7325 NPC60621
Intermediate Similarity 0.7323 NPC81939
Intermediate Similarity 0.7322 NPC271215
Intermediate Similarity 0.7322 NPC149471
Intermediate Similarity 0.7311 NPC208284
Intermediate Similarity 0.7311 NPC87413
Intermediate Similarity 0.7309 NPC473105
Intermediate Similarity 0.7303 NPC469727
Intermediate Similarity 0.7302 NPC116701
Intermediate Similarity 0.7302 NPC475816
Intermediate Similarity 0.73 NPC174758
Intermediate Similarity 0.7296 NPC45048
Intermediate Similarity 0.7295 NPC122463
Intermediate Similarity 0.7292 NPC235076
Intermediate Similarity 0.7291 NPC6786
Intermediate Similarity 0.7291 NPC473183
Intermediate Similarity 0.728 NPC219087
Intermediate Similarity 0.7273 NPC477066
Intermediate Similarity 0.727 NPC9482
Intermediate Similarity 0.7269 NPC53534
Intermediate Similarity 0.7269 NPC475720
Intermediate Similarity 0.7269 NPC167860
Intermediate Similarity 0.7269 NPC474192
Intermediate Similarity 0.7269 NPC471304
Intermediate Similarity 0.7269 NPC188420
Intermediate Similarity 0.7269 NPC123976
Intermediate Similarity 0.7265 NPC135887
Intermediate Similarity 0.7265 NPC199277
Intermediate Similarity 0.7259 NPC279589
Intermediate Similarity 0.7258 NPC326363
Intermediate Similarity 0.7257 NPC82548
Intermediate Similarity 0.7257 NPC171787
Intermediate Similarity 0.7255 NPC78609
Intermediate Similarity 0.7253 NPC477019
Intermediate Similarity 0.7247 NPC257851
Intermediate Similarity 0.7245 NPC227824
Intermediate Similarity 0.7244 NPC478081
Intermediate Similarity 0.7243 NPC46451
Intermediate Similarity 0.7236 NPC21638
Intermediate Similarity 0.7235 NPC152620
Intermediate Similarity 0.7231 NPC27041
Intermediate Similarity 0.7231 NPC305984
Intermediate Similarity 0.7231 NPC478080
Intermediate Similarity 0.7231 NPC473513
Intermediate Similarity 0.7229 NPC477531
Intermediate Similarity 0.7228 NPC473639
Intermediate Similarity 0.7227 NPC469734
Intermediate Similarity 0.7222 NPC472061
Intermediate Similarity 0.7222 NPC184680
Intermediate Similarity 0.7218 NPC252251
Intermediate Similarity 0.7218 NPC478009
Intermediate Similarity 0.7218 NPC194740
Intermediate Similarity 0.7215 NPC183777
Intermediate Similarity 0.7214 NPC216369
Intermediate Similarity 0.7213 NPC150239
Intermediate Similarity 0.7213 NPC174049
Intermediate Similarity 0.7211 NPC39370
Intermediate Similarity 0.7211 NPC473184
Intermediate Similarity 0.7208 NPC264176
Intermediate Similarity 0.7208 NPC315499
Intermediate Similarity 0.7208 NPC251160
Intermediate Similarity 0.7206 NPC24370
Intermediate Similarity 0.7206 NPC319232
Intermediate Similarity 0.7205 NPC475844
Intermediate Similarity 0.7202 NPC264285
Intermediate Similarity 0.7202 NPC96321
Intermediate Similarity 0.7202 NPC46561
Intermediate Similarity 0.7202 NPC473041
Intermediate Similarity 0.7202 NPC473822
Intermediate Similarity 0.7198 NPC90229
Intermediate Similarity 0.7198 NPC17437
Intermediate Similarity 0.7194 NPC470785
Intermediate Similarity 0.7194 NPC470784
Intermediate Similarity 0.7189 NPC209174
Intermediate Similarity 0.7179 NPC260909
Intermediate Similarity 0.7176 NPC478082
Intermediate Similarity 0.7176 NPC477067
Intermediate Similarity 0.7172 NPC17565
Intermediate Similarity 0.7171 NPC323752
Intermediate Similarity 0.7166 NPC179287
Intermediate Similarity 0.7165 NPC478045
Intermediate Similarity 0.716 NPC217176
Intermediate Similarity 0.7159 NPC195788
Intermediate Similarity 0.7159 NPC237901
Intermediate Similarity 0.7155 NPC174672

Drug Structure

External Identifiers

TTD   DCL000295
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   148201
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  646.28
ALogP  -0.3644
MLogP  4.54
XLogP  6.569
HDA  6
HBD  2
Rotatable Bonds  17
TPSA  114.74
RO5 Violation  2