Drug Information

Drug ID:  NPD7224
Drug Name:  semotiadil
Molecular Formula:  C29H32N2O6S
Canonical SMILES:  COc1ccc(c(c1)[C@H]1Sc2ccccc2N(C1=O)C)OCCCN(CCOc1ccc2c(c1)OCO2)C
Standard InCHI:  InChI=1S/C29H32N2O6S/c1-30(14-16-34-21-10-12-25-26(18-21)37-19-36-25)13-6-15-35-24-11-9-20(33-3)17-22(24)28-29(32)31(2)23-7-4-5-8-27(23)38-28/h4-5,7-12,17-18,28H,6,13-16,19H2,1-3H3/t28-/m1/s1
Standard InCHIKey:  RKXVEXUAWGRFNP-MUUNZHRXSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7224

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 0.7401 NPC157983
Intermediate Similarity 0.7401 NPC118154
Intermediate Similarity 0.7327 NPC5374
Intermediate Similarity 0.7318 NPC268077
Intermediate Similarity 0.7313 NPC87560
Intermediate Similarity 0.7313 NPC195120
Intermediate Similarity 0.729 NPC473716
Intermediate Similarity 0.729 NPC475597
Intermediate Similarity 0.7273 NPC207971
Intermediate Similarity 0.7202 NPC71124
Intermediate Similarity 0.7172 NPC131258
Intermediate Similarity 0.7137 NPC248903
Intermediate Similarity 0.7137 NPC268223
Intermediate Similarity 0.7123 NPC193906
Intermediate Similarity 0.7123 NPC23080
Intermediate Similarity 0.7112 NPC148124
Intermediate Similarity 0.711 NPC470646
Intermediate Similarity 0.7097 NPC254957
Intermediate Similarity 0.7094 NPC26928
Intermediate Similarity 0.7072 NPC328700
Intermediate Similarity 0.7072 NPC119818
Intermediate Similarity 0.7072 NPC2173
Intermediate Similarity 0.7072 NPC202771
Intermediate Similarity 0.7069 NPC99724
Intermediate Similarity 0.7059 NPC475654
Intermediate Similarity 0.7056 NPC133864
Intermediate Similarity 0.7056 NPC116007
Intermediate Similarity 0.7031 NPC55470
Intermediate Similarity 0.7009 NPC73492
Intermediate Similarity 0.7009 NPC299990
Remote Similarity 0.6983 NPC304837
Remote Similarity 0.6983 NPC476258
Remote Similarity 0.6944 NPC473786
Remote Similarity 0.6941 NPC302001
Remote Similarity 0.694 NPC134702
Remote Similarity 0.6926 NPC38964
Remote Similarity 0.6926 NPC113455
Remote Similarity 0.6923 NPC118189
Remote Similarity 0.692 NPC13249
Remote Similarity 0.6898 NPC83511
Remote Similarity 0.6892 NPC73020
Remote Similarity 0.6892 NPC46744
Remote Similarity 0.6892 NPC14622
Remote Similarity 0.6892 NPC124302
Remote Similarity 0.6892 NPC215098
Remote Similarity 0.6892 NPC70290
Remote Similarity 0.6883 NPC148391
Remote Similarity 0.6881 NPC312531
Remote Similarity 0.6875 NPC476429
Remote Similarity 0.6867 NPC82056
Remote Similarity 0.6864 NPC471825
Remote Similarity 0.6851 NPC76478
Remote Similarity 0.6849 NPC281581
Remote Similarity 0.6842 NPC120239
Remote Similarity 0.6833 NPC471563
Remote Similarity 0.683 NPC72788
Remote Similarity 0.683 NPC226652
Remote Similarity 0.683 NPC120671
Remote Similarity 0.683 NPC314100
Remote Similarity 0.6822 NPC293093
Remote Similarity 0.6818 NPC160113
Remote Similarity 0.6818 NPC476220
Remote Similarity 0.6814 NPC235698
Remote Similarity 0.681 NPC474858
Remote Similarity 0.6808 NPC329992
Remote Similarity 0.6806 NPC179704
Remote Similarity 0.6804 NPC208890
Remote Similarity 0.6804 NPC237579
Remote Similarity 0.6802 NPC477258
Remote Similarity 0.6798 NPC258128
Remote Similarity 0.6793 NPC475565
Remote Similarity 0.6793 NPC475292
Remote Similarity 0.6793 NPC475442
Remote Similarity 0.6793 NPC475349
Remote Similarity 0.679 NPC154922
Remote Similarity 0.6787 NPC24260
Remote Similarity 0.6784 NPC169605
Remote Similarity 0.6767 NPC114468
Remote Similarity 0.6765 NPC475624
Remote Similarity 0.6763 NPC476999
Remote Similarity 0.6758 NPC169387
Remote Similarity 0.6758 NPC477259
Remote Similarity 0.6756 NPC242728
Remote Similarity 0.6753 NPC220241
Remote Similarity 0.6753 NPC295479
Remote Similarity 0.6751 NPC470846
Remote Similarity 0.6744 NPC5167
Remote Similarity 0.6742 NPC63152
Remote Similarity 0.6738 NPC2905
Remote Similarity 0.6736 NPC476436
Remote Similarity 0.6726 NPC162653
Remote Similarity 0.6726 NPC149962
Remote Similarity 0.6725 NPC308943
Remote Similarity 0.6724 NPC116178
Remote Similarity 0.6723 NPC182853
Remote Similarity 0.6713 NPC329816
Remote Similarity 0.6711 NPC123859
Remote Similarity 0.6709 NPC7560
Remote Similarity 0.6698 NPC287152
Remote Similarity 0.6697 NPC249405
Remote Similarity 0.6696 NPC144314
Remote Similarity 0.6696 NPC311357
Remote Similarity 0.6695 NPC217903
Remote Similarity 0.6695 NPC321166
Remote Similarity 0.6693 NPC318068
Remote Similarity 0.6682 NPC63646
Remote Similarity 0.6682 NPC76682
Remote Similarity 0.6682 NPC10908
Remote Similarity 0.6682 NPC276890
Remote Similarity 0.6682 NPC317145
Remote Similarity 0.6682 NPC115284
Remote Similarity 0.6682 NPC198498
Remote Similarity 0.6682 NPC227060
Remote Similarity 0.6682 NPC317439
Remote Similarity 0.668 NPC477396
Remote Similarity 0.668 NPC315914
Remote Similarity 0.6667 NPC24954
Remote Similarity 0.6667 NPC50548
Remote Similarity 0.6667 NPC85613
Remote Similarity 0.6667 NPC93593
Remote Similarity 0.6667 NPC287588
Remote Similarity 0.6652 NPC257266
Remote Similarity 0.6652 NPC198160
Remote Similarity 0.6651 NPC473562
Remote Similarity 0.6651 NPC12424
Remote Similarity 0.6651 NPC251580
Remote Similarity 0.6651 NPC129518
Remote Similarity 0.6651 NPC41376
Remote Similarity 0.6638 NPC477666
Remote Similarity 0.6626 NPC314702
Remote Similarity 0.6624 NPC30749
Remote Similarity 0.6623 NPC257728
Remote Similarity 0.6606 NPC212237
Remote Similarity 0.6606 NPC116465
Remote Similarity 0.6605 NPC149090
Remote Similarity 0.6605 NPC19520
Remote Similarity 0.66 NPC477393
Remote Similarity 0.66 NPC124313
Remote Similarity 0.6598 NPC285254
Remote Similarity 0.6595 NPC153365
Remote Similarity 0.6594 NPC473460
Remote Similarity 0.6593 NPC83019
Remote Similarity 0.6593 NPC17677
Remote Similarity 0.6593 NPC234933
Remote Similarity 0.6591 NPC262725
Remote Similarity 0.6587 NPC169742
Remote Similarity 0.6581 NPC10732
Remote Similarity 0.6576 NPC129897
Remote Similarity 0.6574 NPC2314
Remote Similarity 0.6571 NPC316292
Remote Similarity 0.657 NPC473458
Remote Similarity 0.6565 NPC473422
Remote Similarity 0.6562 NPC120513
Remote Similarity 0.656 NPC190461
Remote Similarity 0.6558 NPC75958
Remote Similarity 0.6556 NPC231924
Remote Similarity 0.6552 NPC207873
Remote Similarity 0.6552 NPC100573
Remote Similarity 0.6549 NPC204580
Remote Similarity 0.6549 NPC24228
Remote Similarity 0.6548 NPC1608
Remote Similarity 0.6547 NPC82763
Remote Similarity 0.6543 NPC476997
Remote Similarity 0.6537 NPC59907
Remote Similarity 0.6537 NPC37144
Remote Similarity 0.6532 NPC214116
Remote Similarity 0.653 NPC27887
Remote Similarity 0.653 NPC220961
Remote Similarity 0.653 NPC475479
Remote Similarity 0.653 NPC243454
Remote Similarity 0.653 NPC244554
Remote Similarity 0.6528 NPC67978
Remote Similarity 0.6528 NPC303581
Remote Similarity 0.6527 NPC10653
Remote Similarity 0.6527 NPC476069
Remote Similarity 0.6527 NPC318525
Remote Similarity 0.6524 NPC46990
Remote Similarity 0.652 NPC84164
Remote Similarity 0.652 NPC207283
Remote Similarity 0.6516 NPC476998
Remote Similarity 0.6516 NPC476996
Remote Similarity 0.6512 NPC241055
Remote Similarity 0.6511 NPC305542
Remote Similarity 0.6507 NPC471489
Remote Similarity 0.6504 NPC308709
Remote Similarity 0.6502 NPC474904
Remote Similarity 0.6502 NPC29531
Remote Similarity 0.6502 NPC5674
Remote Similarity 0.6502 NPC471513
Remote Similarity 0.65 NPC32413
Remote Similarity 0.65 NPC239584
Remote Similarity 0.65 NPC329830
Remote Similarity 0.65 NPC46259
Remote Similarity 0.65 NPC474506
Remote Similarity 0.6498 NPC152680
Remote Similarity 0.6498 NPC190783
Remote Similarity 0.6498 NPC228040
Remote Similarity 0.6498 NPC232386
Remote Similarity 0.6496 NPC197125
Remote Similarity 0.6496 NPC203373

Drug Structure

External Identifiers

TTD   DIB013519
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  536.20
ALogP  -0.8878
MLogP  3.66
XLogP  4.397
HDA  3
HBD  0
Rotatable Bonds  14
TPSA  95
RO5 Violation  1