Drug Information

Drug ID:  NPD3872
Drug Name:  Ganetespib
Molecular Formula:  C20H20N4O3
Canonical SMILES:  Oc1nnc(n1c1ccc2c(c1)ccn2C)c1cc(C(C)C)c(cc1O)O
Standard InCHI:  InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27)
Standard InCHIKey:  RVAQIUULWULRNW-UHFFFAOYSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD3872

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 0.7597 NPC130570
Intermediate Similarity 0.7316 NPC471603
Intermediate Similarity 0.7311 NPC2497
Intermediate Similarity 0.7296 NPC62995
Intermediate Similarity 0.7238 NPC132631
Intermediate Similarity 0.7238 NPC103687
Intermediate Similarity 0.7227 NPC472289
Intermediate Similarity 0.7035 NPC472193
Intermediate Similarity 0.7032 NPC144114
Intermediate Similarity 0.7025 NPC214980
Intermediate Similarity 0.7004 NPC170114
Intermediate Similarity 0.7 NPC39092
Remote Similarity 0.6978 NPC99666
Remote Similarity 0.697 NPC475774
Remote Similarity 0.6962 NPC470549
Remote Similarity 0.696 NPC242209
Remote Similarity 0.6951 NPC254762
Remote Similarity 0.6948 NPC11408
Remote Similarity 0.6938 NPC63109
Remote Similarity 0.6929 NPC473317
Remote Similarity 0.6907 NPC242923
Remote Similarity 0.6892 NPC217554
Remote Similarity 0.6875 NPC46580
Remote Similarity 0.6875 NPC477609
Remote Similarity 0.6864 NPC11464
Remote Similarity 0.6856 NPC224928
Remote Similarity 0.6855 NPC220852
Remote Similarity 0.6853 NPC477861
Remote Similarity 0.6844 NPC125597
Remote Similarity 0.684 NPC28945
Remote Similarity 0.684 NPC285343
Remote Similarity 0.6829 NPC315822
Remote Similarity 0.6824 NPC53144
Remote Similarity 0.6811 NPC284141
Remote Similarity 0.6802 NPC477891
Remote Similarity 0.6798 NPC295452
Remote Similarity 0.6798 NPC171393
Remote Similarity 0.6795 NPC470500
Remote Similarity 0.6789 NPC476688
Remote Similarity 0.6789 NPC105758
Remote Similarity 0.6789 NPC476686
Remote Similarity 0.6786 NPC94943
Remote Similarity 0.6777 NPC250178
Remote Similarity 0.6763 NPC476041
Remote Similarity 0.6763 NPC304926
Remote Similarity 0.6758 NPC208060
Remote Similarity 0.6756 NPC171171
Remote Similarity 0.6754 NPC324149
Remote Similarity 0.6752 NPC200836
Remote Similarity 0.6749 NPC174049
Remote Similarity 0.6743 NPC164664
Remote Similarity 0.6741 NPC190007
Remote Similarity 0.6736 NPC264285
Remote Similarity 0.6734 NPC326363
Remote Similarity 0.6728 NPC108469
Remote Similarity 0.6723 NPC475070
Remote Similarity 0.6722 NPC183407
Remote Similarity 0.6713 NPC473057
Remote Similarity 0.6711 NPC314002
Remote Similarity 0.671 NPC77555
Remote Similarity 0.671 NPC153042
Remote Similarity 0.6708 NPC477610
Remote Similarity 0.6705 NPC472066
Remote Similarity 0.6705 NPC472031
Remote Similarity 0.6705 NPC472067
Remote Similarity 0.6697 NPC278874
Remote Similarity 0.6696 NPC212535
Remote Similarity 0.6693 NPC325976
Remote Similarity 0.6667 NPC204717
Remote Similarity 0.6653 NPC85273
Remote Similarity 0.6653 NPC473185
Remote Similarity 0.6639 NPC193267
Remote Similarity 0.6639 NPC213530
Remote Similarity 0.6639 NPC476465
Remote Similarity 0.6627 NPC477607
Remote Similarity 0.6627 NPC477608
Remote Similarity 0.6626 NPC122463
Remote Similarity 0.6626 NPC162748
Remote Similarity 0.6622 NPC220765
Remote Similarity 0.6614 NPC30540
Remote Similarity 0.6606 NPC471178
Remote Similarity 0.6605 NPC77101
Remote Similarity 0.66 NPC116622
Remote Similarity 0.6598 NPC294620
Remote Similarity 0.6592 NPC96890
Remote Similarity 0.6585 NPC310118
Remote Similarity 0.6583 NPC5145
Remote Similarity 0.6582 NPC285558
Remote Similarity 0.658 NPC106937
Remote Similarity 0.6574 NPC160666
Remote Similarity 0.6571 NPC308906
Remote Similarity 0.657 NPC477633
Remote Similarity 0.6568 NPC211813
Remote Similarity 0.6568 NPC470678
Remote Similarity 0.6567 NPC243834
Remote Similarity 0.6567 NPC70956
Remote Similarity 0.6562 NPC72980
Remote Similarity 0.656 NPC253580
Remote Similarity 0.6559 NPC16352
Remote Similarity 0.655 NPC246700
Remote Similarity 0.655 NPC128751
Remote Similarity 0.6531 NPC473822
Remote Similarity 0.6529 NPC202605
Remote Similarity 0.6529 NPC128084
Remote Similarity 0.6529 NPC112206
Remote Similarity 0.6522 NPC469497
Remote Similarity 0.6522 NPC106833
Remote Similarity 0.6522 NPC180504
Remote Similarity 0.652 NPC470126
Remote Similarity 0.6514 NPC224632
Remote Similarity 0.6509 NPC329541
Remote Similarity 0.6508 NPC201508
Remote Similarity 0.6504 NPC46451
Remote Similarity 0.6502 NPC314882
Remote Similarity 0.6502 NPC266931
Remote Similarity 0.65 NPC470931
Remote Similarity 0.6492 NPC118121
Remote Similarity 0.648 NPC319232
Remote Similarity 0.648 NPC24370
Remote Similarity 0.6478 NPC230805
Remote Similarity 0.6473 NPC469589
Remote Similarity 0.6473 NPC80596
Remote Similarity 0.6466 NPC74619
Remote Similarity 0.6463 NPC100079
Remote Similarity 0.6463 NPC23614
Remote Similarity 0.6458 NPC193777
Remote Similarity 0.6457 NPC471294
Remote Similarity 0.6457 NPC474409
Remote Similarity 0.6454 NPC6215
Remote Similarity 0.6454 NPC110151
Remote Similarity 0.6453 NPC473053
Remote Similarity 0.6453 NPC194967
Remote Similarity 0.6445 NPC473183
Remote Similarity 0.6444 NPC59269
Remote Similarity 0.6444 NPC184964
Remote Similarity 0.6441 NPC476167
Remote Similarity 0.6438 NPC471177
Remote Similarity 0.6438 NPC59779
Remote Similarity 0.6438 NPC124542
Remote Similarity 0.6437 NPC473179
Remote Similarity 0.6437 NPC472068
Remote Similarity 0.6434 NPC282247
Remote Similarity 0.6431 NPC473184
Remote Similarity 0.6429 NPC237978
Remote Similarity 0.6429 NPC317054
Remote Similarity 0.6429 NPC291535
Remote Similarity 0.6429 NPC475085
Remote Similarity 0.6429 NPC475112
Remote Similarity 0.6426 NPC46970
Remote Similarity 0.6426 NPC156704
Remote Similarity 0.6423 NPC78609
Remote Similarity 0.642 NPC208284
Remote Similarity 0.6417 NPC476124
Remote Similarity 0.6417 NPC476121
Remote Similarity 0.6411 NPC477533
Remote Similarity 0.6411 NPC276657
Remote Similarity 0.641 NPC326634
Remote Similarity 0.6409 NPC97367
Remote Similarity 0.6405 NPC476116
Remote Similarity 0.6405 NPC174758
Remote Similarity 0.6405 NPC61038
Remote Similarity 0.64 NPC167908
Remote Similarity 0.6398 NPC192315
Remote Similarity 0.6395 NPC141915
Remote Similarity 0.6395 NPC114335
Remote Similarity 0.6395 NPC280964
Remote Similarity 0.6392 NPC255800
Remote Similarity 0.6392 NPC96584
Remote Similarity 0.6388 NPC271792
Remote Similarity 0.6387 NPC232727
Remote Similarity 0.6386 NPC477532
Remote Similarity 0.6379 NPC167860
Remote Similarity 0.6379 NPC123976
Remote Similarity 0.6378 NPC476451
Remote Similarity 0.6376 NPC62069
Remote Similarity 0.6375 NPC164374
Remote Similarity 0.6375 NPC35761
Remote Similarity 0.6375 NPC36229
Remote Similarity 0.6375 NPC476581
Remote Similarity 0.6375 NPC16452
Remote Similarity 0.6375 NPC476818
Remote Similarity 0.6375 NPC137929
Remote Similarity 0.6371 NPC136924
Remote Similarity 0.6371 NPC48317
Remote Similarity 0.6368 NPC307963
Remote Similarity 0.6367 NPC475746
Remote Similarity 0.6364 NPC252251
Remote Similarity 0.6364 NPC477111
Remote Similarity 0.636 NPC470501
Remote Similarity 0.6356 NPC477114
Remote Similarity 0.6348 NPC62510
Remote Similarity 0.6345 NPC132642
Remote Similarity 0.6344 NPC88363
Remote Similarity 0.6343 NPC478006
Remote Similarity 0.6341 NPC237740
Remote Similarity 0.6341 NPC235076
Remote Similarity 0.634 NPC153400
Remote Similarity 0.6339 NPC209174
Remote Similarity 0.6337 NPC117980
Remote Similarity 0.6337 NPC174672

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  364.15
ALogP  -0.6793
MLogP  2.89
XLogP  3.322
HDA  4
HBD  3
Rotatable Bonds  9
TPSA  95.81
RO5 Violation  0