Drug Information

Drug ID:  NPD8118
Drug Name:  CGP-70726
Molecular Formula:  C38H51N5O7
Canonical SMILES:  COC(=N[C@@H](C(C)(C)C)C(=NN(Cc1ccc(cc1)c1ccccc1)C[C@@H]([C@@H](N=C([C@H](C(C)C)N=C(OC)O)O)Cc1ccccc1)O)O)O
Standard InCHI:  InChI=1S/C38H51N5O7/c1-25(2)32(40-36(47)49-6)34(45)39-30(22-26-14-10-8-11-15-26)31(44)24-43(42-35(46)33(38(3,4)5)41-37(48)50-7)23-27-18-20-29(21-19-27)28-16-12-9-13-17-28/h8-21,25,30-33,44H,22-24H2,1-7H3,(H,39,45)(H,40,47)(H,41,48)(H,42,46)/t30-,31-,32-,33+/m0/s1
Standard InCHIKey:  BYEWWQZDUPJZHX-ZWDYZTTJSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8118

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 0.746 NPC224610
Intermediate Similarity 0.746 NPC113326
Intermediate Similarity 0.746 NPC88267
Intermediate Similarity 0.746 NPC194390
Intermediate Similarity 0.7353 NPC45777
Intermediate Similarity 0.7353 NPC477061
Intermediate Similarity 0.7258 NPC473501
Intermediate Similarity 0.7258 NPC475439
Intermediate Similarity 0.7177 NPC25565
Intermediate Similarity 0.7114 NPC161069
Intermediate Similarity 0.708 NPC470546
Intermediate Similarity 0.708 NPC310467
Intermediate Similarity 0.7071 NPC46427
Intermediate Similarity 0.7059 NPC470544
Intermediate Similarity 0.7034 NPC246913
Intermediate Similarity 0.7007 NPC470545
Intermediate Similarity 0.7007 NPC169328
Intermediate Similarity 0.7 NPC252878
Remote Similarity 0.6984 NPC311242
Remote Similarity 0.6978 NPC478014
Remote Similarity 0.6978 NPC478015
Remote Similarity 0.6978 NPC478016
Remote Similarity 0.6972 NPC47667
Remote Similarity 0.696 NPC58674
Remote Similarity 0.6957 NPC237420
Remote Similarity 0.6944 NPC473322
Remote Similarity 0.6928 NPC138775
Remote Similarity 0.6875 NPC319766
Remote Similarity 0.6857 NPC476990
Remote Similarity 0.6849 NPC255447
Remote Similarity 0.6846 NPC127741
Remote Similarity 0.6828 NPC111428
Remote Similarity 0.6828 NPC40488
Remote Similarity 0.6825 NPC161972
Remote Similarity 0.6825 NPC303045
Remote Similarity 0.6824 NPC132847
Remote Similarity 0.6809 NPC202521
Remote Similarity 0.6774 NPC74936
Remote Similarity 0.6774 NPC159178
Remote Similarity 0.6774 NPC78041
Remote Similarity 0.6774 NPC471307
Remote Similarity 0.6774 NPC141139
Remote Similarity 0.6774 NPC209764
Remote Similarity 0.6774 NPC121872
Remote Similarity 0.6757 NPC313663
Remote Similarity 0.6755 NPC239762
Remote Similarity 0.6755 NPC476259
Remote Similarity 0.6755 NPC163392
Remote Similarity 0.6738 NPC190663
Remote Similarity 0.6733 NPC478140
Remote Similarity 0.6731 NPC245974
Remote Similarity 0.6713 NPC35996
Remote Similarity 0.6713 NPC6975
Remote Similarity 0.6713 NPC472415
Remote Similarity 0.6711 NPC168113
Remote Similarity 0.671 NPC247298
Remote Similarity 0.6694 NPC470877
Remote Similarity 0.6689 NPC246079
Remote Similarity 0.6688 NPC473922
Remote Similarity 0.6688 NPC5620
Remote Similarity 0.6688 NPC209509
Remote Similarity 0.6667 NPC176226
Remote Similarity 0.6667 NPC197682
Remote Similarity 0.6667 NPC292758
Remote Similarity 0.6667 NPC65855
Remote Similarity 0.6644 NPC152850
Remote Similarity 0.6644 NPC71933
Remote Similarity 0.6644 NPC89923
Remote Similarity 0.6644 NPC105114
Remote Similarity 0.6644 NPC287401
Remote Similarity 0.6644 NPC239990
Remote Similarity 0.6643 NPC160493
Remote Similarity 0.6626 NPC73644
Remote Similarity 0.6623 NPC476978
Remote Similarity 0.6623 NPC471264
Remote Similarity 0.6623 NPC471265
Remote Similarity 0.6621 NPC472414
Remote Similarity 0.6621 NPC4974
Remote Similarity 0.6617 NPC211551
Remote Similarity 0.6614 NPC471309
Remote Similarity 0.6604 NPC122590
Remote Similarity 0.6603 NPC328824
Remote Similarity 0.6601 NPC269398
Remote Similarity 0.6601 NPC263493
Remote Similarity 0.6601 NPC243162
Remote Similarity 0.66 NPC90693
Remote Similarity 0.66 NPC64897
Remote Similarity 0.6596 NPC314992
Remote Similarity 0.6587 NPC245259
Remote Similarity 0.6587 NPC226438
Remote Similarity 0.6575 NPC477937
Remote Similarity 0.6575 NPC136453
Remote Similarity 0.6573 NPC71684
Remote Similarity 0.6573 NPC314192
Remote Similarity 0.6571 NPC2265
Remote Similarity 0.6562 NPC275839
Remote Similarity 0.6561 NPC105717
Remote Similarity 0.6558 NPC139326
Remote Similarity 0.6547 NPC33742
Remote Similarity 0.6543 NPC477156
Remote Similarity 0.6543 NPC477157
Remote Similarity 0.6528 NPC109151
Remote Similarity 0.6522 NPC273814
Remote Similarity 0.6522 NPC474584
Remote Similarity 0.6519 NPC94602
Remote Similarity 0.6519 NPC254798
Remote Similarity 0.6519 NPC129666
Remote Similarity 0.6513 NPC68865
Remote Similarity 0.651 NPC130309
Remote Similarity 0.651 NPC157311
Remote Similarity 0.651 NPC183722
Remote Similarity 0.6508 NPC172128
Remote Similarity 0.6507 NPC101719
Remote Similarity 0.6503 NPC80150
Remote Similarity 0.65 NPC101139
Remote Similarity 0.6497 NPC475578
Remote Similarity 0.6497 NPC44649
Remote Similarity 0.6494 NPC469427
Remote Similarity 0.6494 NPC469426
Remote Similarity 0.6486 NPC472413
Remote Similarity 0.6486 NPC71271
Remote Similarity 0.6475 NPC1986
Remote Similarity 0.6475 NPC35850
Remote Similarity 0.6475 NPC276949
Remote Similarity 0.6475 NPC474544
Remote Similarity 0.6467 NPC42423
Remote Similarity 0.6467 NPC44805
Remote Similarity 0.6467 NPC8761
Remote Similarity 0.6466 NPC471317
Remote Similarity 0.6456 NPC472100
Remote Similarity 0.6454 NPC239357
Remote Similarity 0.6452 NPC83289
Remote Similarity 0.6452 NPC189724
Remote Similarity 0.6452 NPC212850
Remote Similarity 0.6439 NPC228400
Remote Similarity 0.6439 NPC469457
Remote Similarity 0.6439 NPC214200
Remote Similarity 0.6438 NPC222466
Remote Similarity 0.6438 NPC307020
Remote Similarity 0.6438 NPC22746
Remote Similarity 0.6438 NPC470274
Remote Similarity 0.6433 NPC262077
Remote Similarity 0.6429 NPC46098
Remote Similarity 0.6429 NPC268841
Remote Similarity 0.6429 NPC307357
Remote Similarity 0.6419 NPC199738
Remote Similarity 0.6419 NPC210950
Remote Similarity 0.6415 NPC2501
Remote Similarity 0.6415 NPC476757
Remote Similarity 0.6398 NPC286551
Remote Similarity 0.6398 NPC473341
Remote Similarity 0.6392 NPC116519
Remote Similarity 0.6392 NPC135121
Remote Similarity 0.6389 NPC200964
Remote Similarity 0.6387 NPC239770
Remote Similarity 0.6383 NPC317254
Remote Similarity 0.6382 NPC248283
Remote Similarity 0.6377 NPC319579
Remote Similarity 0.6376 NPC101372
Remote Similarity 0.6376 NPC116057
Remote Similarity 0.6376 NPC295478
Remote Similarity 0.637 NPC474695
Remote Similarity 0.6364 NPC178662
Remote Similarity 0.6364 NPC476133
Remote Similarity 0.6364 NPC98424
Remote Similarity 0.6364 NPC471527
Remote Similarity 0.6364 NPC132636
Remote Similarity 0.6364 NPC92784
Remote Similarity 0.6364 NPC470884
Remote Similarity 0.6358 NPC325479
Remote Similarity 0.6351 NPC278097
Remote Similarity 0.6346 NPC168861
Remote Similarity 0.6343 NPC202613
Remote Similarity 0.6341 NPC217801
Remote Similarity 0.6333 NPC200589
Remote Similarity 0.6329 NPC311330
Remote Similarity 0.6329 NPC314114
Remote Similarity 0.6329 NPC472103
Remote Similarity 0.6324 NPC327481
Remote Similarity 0.6316 NPC3202
Remote Similarity 0.6316 NPC244866
Remote Similarity 0.6312 NPC212799
Remote Similarity 0.6306 NPC52748
Remote Similarity 0.6306 NPC475128
Remote Similarity 0.6299 NPC43755
Remote Similarity 0.6294 NPC311737
Remote Similarity 0.6294 NPC38458
Remote Similarity 0.6294 NPC254088
Remote Similarity 0.6289 NPC329761
Remote Similarity 0.6289 NPC225648
Remote Similarity 0.6289 NPC145113
Remote Similarity 0.6287 NPC471051
Remote Similarity 0.6287 NPC476750
Remote Similarity 0.6287 NPC471053
Remote Similarity 0.6287 NPC471052
Remote Similarity 0.6282 NPC197921
Remote Similarity 0.6282 NPC476989
Remote Similarity 0.6279 NPC158277
Remote Similarity 0.6273 NPC475168
Remote Similarity 0.6273 NPC473491

Drug Structure

External Identifiers

TTD   DIB011278
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  689.38
ALogP  2.2203
MLogP  4.32
XLogP  11.36
HDA  12
HBD  5
Rotatable Bonds  30
TPSA  172.29
RO5 Violation  3