Drug Information

Drug ID:  NPD6825
Drug Name:  Relacatib
Molecular Formula:  C27H32N4O6S
Canonical SMILES:  CC(C[C@@H](C(=N[C@H]1CC[C@H](N(CC1=O)S(=O)(=O)c1ccccn1)C)O)N=C(c1cc2c(o1)cccc2)O)C
Standard InCHI:  InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1
Standard InCHIKey:  BWYBBMQLUKXECQ-GIVPXCGWSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD6825

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 0.7194 NPC258048
Intermediate Similarity 0.7047 NPC53255
Intermediate Similarity 0.7047 NPC85879
Intermediate Similarity 0.704 NPC475533
Intermediate Similarity 0.702 NPC13603
Intermediate Similarity 0.7012 NPC475315
Intermediate Similarity 0.7012 NPC324619
Remote Similarity 0.698 NPC475301
Remote Similarity 0.698 NPC326930
Remote Similarity 0.6979 NPC236668
Remote Similarity 0.695 NPC328928
Remote Similarity 0.6949 NPC146976
Remote Similarity 0.6946 NPC54066
Remote Similarity 0.694 NPC193238
Remote Similarity 0.6939 NPC471004
Remote Similarity 0.688 NPC210296
Remote Similarity 0.688 NPC119134
Remote Similarity 0.6873 NPC473833
Remote Similarity 0.6862 NPC314270
Remote Similarity 0.6857 NPC24019
Remote Similarity 0.684 NPC477590
Remote Similarity 0.684 NPC477588
Remote Similarity 0.684 NPC477585
Remote Similarity 0.684 NPC477586
Remote Similarity 0.6825 NPC15406
Remote Similarity 0.6825 NPC75179
Remote Similarity 0.6818 NPC216612
Remote Similarity 0.6816 NPC246381
Remote Similarity 0.6811 NPC161801
Remote Similarity 0.6809 NPC472752
Remote Similarity 0.6809 NPC471015
Remote Similarity 0.6787 NPC108342
Remote Similarity 0.6783 NPC478045
Remote Similarity 0.676 NPC189903
Remote Similarity 0.676 NPC477587
Remote Similarity 0.676 NPC182907
Remote Similarity 0.676 NPC477589
Remote Similarity 0.6758 NPC165964
Remote Similarity 0.6756 NPC471978
Remote Similarity 0.6752 NPC472286
Remote Similarity 0.6752 NPC472287
Remote Similarity 0.6749 NPC210434
Remote Similarity 0.6742 NPC471979
Remote Similarity 0.6732 NPC77878
Remote Similarity 0.6732 NPC471013
Remote Similarity 0.6732 NPC183537
Remote Similarity 0.6732 NPC148896
Remote Similarity 0.6732 NPC180668
Remote Similarity 0.6721 NPC322482
Remote Similarity 0.6707 NPC22481
Remote Similarity 0.6696 NPC295158
Remote Similarity 0.6693 NPC10904
Remote Similarity 0.6693 NPC316224
Remote Similarity 0.668 NPC90875
Remote Similarity 0.6667 NPC102593
Remote Similarity 0.6667 NPC196718
Remote Similarity 0.6667 NPC166722
Remote Similarity 0.6667 NPC233334
Remote Similarity 0.6653 NPC278525
Remote Similarity 0.6641 NPC107123
Remote Similarity 0.6638 NPC210256
Remote Similarity 0.6626 NPC313804
Remote Similarity 0.6626 NPC315804
Remote Similarity 0.6623 NPC473814
Remote Similarity 0.6623 NPC78767
Remote Similarity 0.6609 NPC93390
Remote Similarity 0.6608 NPC44354
Remote Similarity 0.6602 NPC124313
Remote Similarity 0.6594 NPC56170
Remote Similarity 0.6588 NPC207283
Remote Similarity 0.6588 NPC84164
Remote Similarity 0.6584 NPC473822
Remote Similarity 0.6583 NPC111732
Remote Similarity 0.6573 NPC478078
Remote Similarity 0.6571 NPC477912
Remote Similarity 0.6569 NPC470020
Remote Similarity 0.6559 NPC233727
Remote Similarity 0.6559 NPC328154
Remote Similarity 0.6552 NPC74153
Remote Similarity 0.6549 NPC148889
Remote Similarity 0.6548 NPC182222
Remote Similarity 0.6545 NPC477911
Remote Similarity 0.6543 NPC473639
Remote Similarity 0.6543 NPC27041
Remote Similarity 0.6538 NPC137353
Remote Similarity 0.6537 NPC146724
Remote Similarity 0.6537 NPC78609
Remote Similarity 0.6532 NPC148860
Remote Similarity 0.6529 NPC228331
Remote Similarity 0.6527 NPC472435
Remote Similarity 0.6524 NPC127085
Remote Similarity 0.6524 NPC472284
Remote Similarity 0.6518 NPC122436
Remote Similarity 0.6515 NPC476467
Remote Similarity 0.6515 NPC129897
Remote Similarity 0.6515 NPC472436
Remote Similarity 0.6513 NPC53344
Remote Similarity 0.6509 NPC109922
Remote Similarity 0.6509 NPC314222
Remote Similarity 0.6509 NPC196449
Remote Similarity 0.6506 NPC146824
Remote Similarity 0.6506 NPC186351
Remote Similarity 0.6506 NPC475601
Remote Similarity 0.6502 NPC42678
Remote Similarity 0.6502 NPC207531
Remote Similarity 0.6502 NPC477910
Remote Similarity 0.6502 NPC477907
Remote Similarity 0.6502 NPC477909
Remote Similarity 0.65 NPC134637
Remote Similarity 0.6498 NPC124542
Remote Similarity 0.6498 NPC472259
Remote Similarity 0.6498 NPC59779
Remote Similarity 0.6498 NPC471177
Remote Similarity 0.6496 NPC15801
Remote Similarity 0.6496 NPC160127
Remote Similarity 0.6496 NPC50997
Remote Similarity 0.6494 NPC150698
Remote Similarity 0.6494 NPC96801
Remote Similarity 0.6494 NPC473821
Remote Similarity 0.6494 NPC473689
Remote Similarity 0.6494 NPC292416
Remote Similarity 0.649 NPC301368
Remote Similarity 0.649 NPC84815
Remote Similarity 0.649 NPC216428
Remote Similarity 0.6484 NPC41717
Remote Similarity 0.6483 NPC57398
Remote Similarity 0.6482 NPC475406
Remote Similarity 0.648 NPC475362
Remote Similarity 0.6479 NPC152620
Remote Similarity 0.6478 NPC114974
Remote Similarity 0.6478 NPC127720
Remote Similarity 0.6478 NPC127026
Remote Similarity 0.6475 NPC477908
Remote Similarity 0.6475 NPC206343
Remote Similarity 0.6475 NPC471016
Remote Similarity 0.6473 NPC146418
Remote Similarity 0.6468 NPC320324
Remote Similarity 0.6468 NPC319880
Remote Similarity 0.6468 NPC244839
Remote Similarity 0.6466 NPC215837
Remote Similarity 0.6466 NPC470018
Remote Similarity 0.6463 NPC128115
Remote Similarity 0.6461 NPC319128
Remote Similarity 0.6459 NPC72905
Remote Similarity 0.6458 NPC48042
Remote Similarity 0.6458 NPC304179
Remote Similarity 0.6458 NPC472550
Remote Similarity 0.6457 NPC38959
Remote Similarity 0.6457 NPC327904
Remote Similarity 0.6452 NPC57797
Remote Similarity 0.6452 NPC250807
Remote Similarity 0.6452 NPC471980
Remote Similarity 0.6449 NPC62367
Remote Similarity 0.6449 NPC319556
Remote Similarity 0.6446 NPC110182
Remote Similarity 0.6446 NPC292517
Remote Similarity 0.6445 NPC253482
Remote Similarity 0.6444 NPC156044
Remote Similarity 0.6443 NPC237702
Remote Similarity 0.6443 NPC238278
Remote Similarity 0.644 NPC228377
Remote Similarity 0.644 NPC122968
Remote Similarity 0.644 NPC328186
Remote Similarity 0.644 NPC477787
Remote Similarity 0.6439 NPC53534
Remote Similarity 0.6439 NPC318068
Remote Similarity 0.6438 NPC471178
Remote Similarity 0.6434 NPC475648
Remote Similarity 0.6434 NPC470306
Remote Similarity 0.6434 NPC142385
Remote Similarity 0.6431 NPC472061
Remote Similarity 0.6429 NPC201508
Remote Similarity 0.6429 NPC274291
Remote Similarity 0.6429 NPC477906
Remote Similarity 0.6429 NPC260434
Remote Similarity 0.6429 NPC165349
Remote Similarity 0.6429 NPC47059
Remote Similarity 0.6429 NPC264166
Remote Similarity 0.6429 NPC118832
Remote Similarity 0.6429 NPC329708
Remote Similarity 0.6429 NPC316841
Remote Similarity 0.6426 NPC97746
Remote Similarity 0.6426 NPC473850
Remote Similarity 0.6423 NPC168209
Remote Similarity 0.6423 NPC472555
Remote Similarity 0.6422 NPC289786
Remote Similarity 0.642 NPC317752
Remote Similarity 0.6417 NPC327769
Remote Similarity 0.6417 NPC63041
Remote Similarity 0.6417 NPC35208
Remote Similarity 0.6409 NPC472434
Remote Similarity 0.6408 NPC471014
Remote Similarity 0.6408 NPC475408
Remote Similarity 0.6408 NPC6981
Remote Similarity 0.6406 NPC101350
Remote Similarity 0.6405 NPC220337
Remote Similarity 0.6403 NPC469748
Remote Similarity 0.6402 NPC175602
Remote Similarity 0.6402 NPC317373
Remote Similarity 0.64 NPC164340

Drug Structure

External Identifiers

TTD   DCL000214
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   6918602
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  540.20
ALogP  -1.7802
MLogP  3.22
XLogP  4.23
HDA  9
HBD  2
Rotatable Bonds  13
TPSA  154.04
RO5 Violation  0