Drug Information

Drug ID:  NPD7821
Drug Name:  
Molecular Formula:  C33H45N3O8S
Canonical SMILES:  CCOc1ccc2c(c1)C1(CCC(CC1)OCCN1CCOCC1)C(=O)N2S(=O)(=O)c1ccc(cc1OC)C(=NC(C)(C)C)O
Standard InCHI:  InChI=1S/C33H45N3O8S/c1-6-43-25-8-9-27-26(22-25)33(13-11-24(12-14-33)44-20-17-35-15-18-42-19-16-35)31(38)36(27)45(39,40)29-10-7-23(21-28(29)41-5)30(37)34-32(2,3)4/h7-10,21-22,24H,6,11-20H2,1-5H3,(H,34,37)
Standard InCHIKey:  QKXJWFOKVQWEDZ-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7821

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 0.7021 NPC473458
Intermediate Similarity 0.7005 NPC473004
Remote Similarity 0.6996 NPC473460
Remote Similarity 0.6964 NPC14339
Remote Similarity 0.6957 NPC234772
Remote Similarity 0.694 NPC288110
Remote Similarity 0.6937 NPC138830
Remote Similarity 0.6916 NPC477160
Remote Similarity 0.6903 NPC478075
Remote Similarity 0.69 NPC10732
Remote Similarity 0.6898 NPC21425
Remote Similarity 0.6878 NPC471513
Remote Similarity 0.6875 NPC474077
Remote Similarity 0.6875 NPC311357
Remote Similarity 0.687 NPC473006
Remote Similarity 0.6864 NPC230313
Remote Similarity 0.6849 NPC204970
Remote Similarity 0.6846 NPC160113
Remote Similarity 0.6846 NPC476220
Remote Similarity 0.6842 NPC471561
Remote Similarity 0.6818 NPC203972
Remote Similarity 0.6807 NPC248903
Remote Similarity 0.6806 NPC473007
Remote Similarity 0.6803 NPC475816
Remote Similarity 0.68 NPC473005
Remote Similarity 0.6786 NPC127178
Remote Similarity 0.678 NPC148124
Remote Similarity 0.677 NPC207971
Remote Similarity 0.6765 NPC26928
Remote Similarity 0.6763 NPC475720
Remote Similarity 0.6763 NPC474192
Remote Similarity 0.6762 NPC469915
Remote Similarity 0.6758 NPC473008
Remote Similarity 0.675 NPC477397
Remote Similarity 0.6737 NPC46259
Remote Similarity 0.6737 NPC99724
Remote Similarity 0.6735 NPC476258
Remote Similarity 0.6735 NPC304837
Remote Similarity 0.6712 NPC243626
Remote Similarity 0.6699 NPC70172
Remote Similarity 0.6697 NPC262725
Remote Similarity 0.6696 NPC100863
Remote Similarity 0.6695 NPC10653
Remote Similarity 0.6695 NPC318525
Remote Similarity 0.6682 NPC473569
Remote Similarity 0.6681 NPC471489
Remote Similarity 0.6681 NPC159815
Remote Similarity 0.6667 NPC268077
Remote Similarity 0.6667 NPC5374
Remote Similarity 0.6667 NPC473422
Remote Similarity 0.6653 NPC222046
Remote Similarity 0.6653 NPC37957
Remote Similarity 0.6639 NPC251071
Remote Similarity 0.6638 NPC477161
Remote Similarity 0.6638 NPC313327
Remote Similarity 0.6638 NPC195787
Remote Similarity 0.6638 NPC246140
Remote Similarity 0.6637 NPC67904
Remote Similarity 0.6636 NPC129624
Remote Similarity 0.6626 NPC301501
Remote Similarity 0.6622 NPC71124
Remote Similarity 0.6613 NPC477395
Remote Similarity 0.6613 NPC469451
Remote Similarity 0.6609 NPC470482
Remote Similarity 0.6609 NPC470481
Remote Similarity 0.6609 NPC472098
Remote Similarity 0.6609 NPC127996
Remote Similarity 0.6606 NPC174629
Remote Similarity 0.66 NPC120239
Remote Similarity 0.6599 NPC469450
Remote Similarity 0.6595 NPC476651
Remote Similarity 0.6594 NPC470484
Remote Similarity 0.6583 NPC19175
Remote Similarity 0.6583 NPC473449
Remote Similarity 0.658 NPC100573
Remote Similarity 0.658 NPC205926
Remote Similarity 0.658 NPC207873
Remote Similarity 0.657 NPC311906
Remote Similarity 0.657 NPC74216
Remote Similarity 0.6569 NPC71539
Remote Similarity 0.6569 NPC250960
Remote Similarity 0.6565 NPC472111
Remote Similarity 0.6561 NPC477186
Remote Similarity 0.6561 NPC133609
Remote Similarity 0.656 NPC329932
Remote Similarity 0.6557 NPC139373
Remote Similarity 0.6556 NPC266994
Remote Similarity 0.6555 NPC476069
Remote Similarity 0.6549 NPC17677
Remote Similarity 0.6546 NPC469452
Remote Similarity 0.6545 NPC291173
Remote Similarity 0.6545 NPC154922
Remote Similarity 0.6544 NPC39822
Remote Similarity 0.6543 NPC223242
Remote Similarity 0.654 NPC254700
Remote Similarity 0.654 NPC96321
Remote Similarity 0.654 NPC77777
Remote Similarity 0.6537 NPC198160
Remote Similarity 0.6535 NPC189079
Remote Similarity 0.6531 NPC329631
Remote Similarity 0.6529 NPC470480
Remote Similarity 0.6524 NPC471304
Remote Similarity 0.6524 NPC230942
Remote Similarity 0.6524 NPC315498
Remote Similarity 0.6518 NPC470485
Remote Similarity 0.6518 NPC254957
Remote Similarity 0.6514 NPC270301
Remote Similarity 0.6513 NPC153923
Remote Similarity 0.6507 NPC52801
Remote Similarity 0.6498 NPC195636
Remote Similarity 0.6496 NPC471532
Remote Similarity 0.6496 NPC82541
Remote Similarity 0.6494 NPC477393
Remote Similarity 0.6492 NPC474183
Remote Similarity 0.6489 NPC198401
Remote Similarity 0.6488 NPC476436
Remote Similarity 0.6486 NPC217294
Remote Similarity 0.6485 NPC472099
Remote Similarity 0.648 NPC469722
Remote Similarity 0.648 NPC113455
Remote Similarity 0.6478 NPC41216
Remote Similarity 0.6476 NPC477527
Remote Similarity 0.6468 NPC116178
Remote Similarity 0.6458 NPC128476
Remote Similarity 0.6452 NPC184680
Remote Similarity 0.6452 NPC131977
Remote Similarity 0.6446 NPC477394
Remote Similarity 0.6446 NPC231924
Remote Similarity 0.6445 NPC191863
Remote Similarity 0.6445 NPC133470
Remote Similarity 0.6445 NPC289776
Remote Similarity 0.6445 NPC329982
Remote Similarity 0.6444 NPC475609
Remote Similarity 0.6443 NPC477396
Remote Similarity 0.6441 NPC329731
Remote Similarity 0.6441 NPC321166
Remote Similarity 0.6441 NPC217903
Remote Similarity 0.6438 NPC90185
Remote Similarity 0.6435 NPC164608
Remote Similarity 0.6432 NPC161804
Remote Similarity 0.6429 NPC473407
Remote Similarity 0.6429 NPC470483
Remote Similarity 0.6429 NPC473378
Remote Similarity 0.6426 NPC470785
Remote Similarity 0.6426 NPC470784
Remote Similarity 0.6425 NPC315542
Remote Similarity 0.6425 NPC138083
Remote Similarity 0.6423 NPC476429
Remote Similarity 0.6422 NPC146370
Remote Similarity 0.6419 NPC85482
Remote Similarity 0.641 NPC469589
Remote Similarity 0.6406 NPC473432
Remote Similarity 0.6404 NPC23080
Remote Similarity 0.6404 NPC193906
Remote Similarity 0.6404 NPC112937
Remote Similarity 0.6402 NPC33507
Remote Similarity 0.6398 NPC264176
Remote Similarity 0.6398 NPC93653
Remote Similarity 0.6397 NPC473105
Remote Similarity 0.6395 NPC53344
Remote Similarity 0.6395 NPC308943
Remote Similarity 0.6395 NPC193238
Remote Similarity 0.6393 NPC32064
Remote Similarity 0.6393 NPC157931
Remote Similarity 0.6393 NPC166169
Remote Similarity 0.6387 NPC471531
Remote Similarity 0.6387 NPC469928
Remote Similarity 0.6384 NPC5630
Remote Similarity 0.6384 NPC474059
Remote Similarity 0.6384 NPC174122
Remote Similarity 0.6384 NPC163961
Remote Similarity 0.6384 NPC283207
Remote Similarity 0.6384 NPC473305
Remote Similarity 0.6384 NPC64140
Remote Similarity 0.6383 NPC269449
Remote Similarity 0.638 NPC294951
Remote Similarity 0.6379 NPC329708
Remote Similarity 0.6379 NPC122886
Remote Similarity 0.6379 NPC264166
Remote Similarity 0.6379 NPC274291
Remote Similarity 0.6379 NPC165349
Remote Similarity 0.6379 NPC47059
Remote Similarity 0.6379 NPC118832
Remote Similarity 0.6379 NPC87714
Remote Similarity 0.6371 NPC74562
Remote Similarity 0.6371 NPC316181
Remote Similarity 0.6371 NPC30749
Remote Similarity 0.6371 NPC151781
Remote Similarity 0.6368 NPC4910
Remote Similarity 0.6367 NPC67401
Remote Similarity 0.6364 NPC1464
Remote Similarity 0.636 NPC144314
Remote Similarity 0.636 NPC126556
Remote Similarity 0.6359 NPC279871
Remote Similarity 0.6356 NPC477526
Remote Similarity 0.6356 NPC28510
Remote Similarity 0.6351 NPC301163
Remote Similarity 0.6348 NPC242728
Remote Similarity 0.6345 NPC55470
Remote Similarity 0.6345 NPC316297

Drug Structure

External Identifiers

TTD   DCL000974; DNC001370; DNC001369
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9810773
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  643.29
ALogP  -1.058
MLogP  3.77
XLogP  3.148
HDA  9
HBD  1
Rotatable Bonds  17
TPSA  135.58
RO5 Violation  1