Drug Information

Drug ID:  NPD7505
Drug Name:  thiomarinols, Sankyo
Molecular Formula:  C30H44N2O9S2
Canonical SMILES:  O=C(/C=C(/[C@H]([C@@H]1OC[C@@H]([C@H]([C@H]1O)O)C/C=C/[C@H]([C@@H](O)C)C)O)C)OCCCCCCCC(=Nc1c(O)nc2c1ssc2)O
Standard InCHI:  InChI=1S/C30H44N2O9S2/c1-17(19(3)33)10-9-11-20-15-41-28(27(38)26(20)37)25(36)18(2)14-23(35)40-13-8-6-4-5-7-12-22(34)32-24-29-21(16-42-43-29)31-30(24)39/h9-10,14,16-17,19-20,25-28,33,36-38H,4-8,11-13,15H2,1-3H3,(H,31,39)(H,32,34)/b10-9+,18-14+/t17-,19+,20+,25-,26-,27-,28+/m1/s1
Standard InCHIKey:  JIEMCPGFAXNCQW-XVYZEKPJSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7505

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 0.7213 NPC268327
Intermediate Similarity 0.7213 NPC273215
Intermediate Similarity 0.7213 NPC295444
Intermediate Similarity 0.7213 NPC279383
Intermediate Similarity 0.7016 NPC475988
Remote Similarity 0.6992 NPC29501
Remote Similarity 0.6967 NPC474891
Remote Similarity 0.6911 NPC122926
Remote Similarity 0.6911 NPC113012
Remote Similarity 0.6897 NPC175614
Remote Similarity 0.6885 NPC287572
Remote Similarity 0.6885 NPC471636
Remote Similarity 0.681 NPC205546
Remote Similarity 0.681 NPC233273
Remote Similarity 0.681 NPC50902
Remote Similarity 0.681 NPC189764
Remote Similarity 0.6807 NPC474873
Remote Similarity 0.6721 NPC154601
Remote Similarity 0.6721 NPC135216
Remote Similarity 0.6721 NPC101106
Remote Similarity 0.6719 NPC271621
Remote Similarity 0.6719 NPC59751
Remote Similarity 0.6719 NPC27413
Remote Similarity 0.6716 NPC477793
Remote Similarity 0.6716 NPC329919
Remote Similarity 0.6696 NPC311163
Remote Similarity 0.6692 NPC473808
Remote Similarity 0.6641 NPC477554
Remote Similarity 0.6641 NPC315652
Remote Similarity 0.6641 NPC7905
Remote Similarity 0.6613 NPC474969
Remote Similarity 0.6613 NPC476034
Remote Similarity 0.6609 NPC177668
Remote Similarity 0.6589 NPC477553
Remote Similarity 0.6589 NPC476190
Remote Similarity 0.6589 NPC316325
Remote Similarity 0.6555 NPC4834
Remote Similarity 0.6555 NPC475332
Remote Similarity 0.6545 NPC474894
Remote Similarity 0.6538 NPC477555
Remote Similarity 0.6532 NPC251330
Remote Similarity 0.6532 NPC250187
Remote Similarity 0.6522 NPC133450
Remote Similarity 0.6515 NPC315915
Remote Similarity 0.6508 NPC127578
Remote Similarity 0.65 NPC475653
Remote Similarity 0.6484 NPC5485
Remote Similarity 0.6471 NPC173329
Remote Similarity 0.6471 NPC288350
Remote Similarity 0.6466 NPC477866
Remote Similarity 0.6466 NPC3952
Remote Similarity 0.6466 NPC477865
Remote Similarity 0.646 NPC471494
Remote Similarity 0.6452 NPC472615
Remote Similarity 0.6452 NPC271269
Remote Similarity 0.6441 NPC256368
Remote Similarity 0.6429 NPC44261
Remote Similarity 0.6429 NPC133625
Remote Similarity 0.6429 NPC474809
Remote Similarity 0.6429 NPC329305
Remote Similarity 0.6417 NPC120299
Remote Similarity 0.6396 NPC315731
Remote Similarity 0.6393 NPC175531
Remote Similarity 0.6371 NPC472616
Remote Similarity 0.637 NPC469494
Remote Similarity 0.6364 NPC203627
Remote Similarity 0.6364 NPC471537
Remote Similarity 0.6364 NPC65700
Remote Similarity 0.6356 NPC238090
Remote Similarity 0.6356 NPC472195
Remote Similarity 0.6356 NPC472196
Remote Similarity 0.6356 NPC53555
Remote Similarity 0.6341 NPC473596
Remote Similarity 0.6336 NPC475642
Remote Similarity 0.6333 NPC255410
Remote Similarity 0.6325 NPC473448
Remote Similarity 0.6308 NPC471645
Remote Similarity 0.6303 NPC159698
Remote Similarity 0.6293 NPC260343
Remote Similarity 0.6288 NPC315974
Remote Similarity 0.6288 NPC296361
Remote Similarity 0.6281 NPC2666
Remote Similarity 0.6281 NPC52820
Remote Similarity 0.6279 NPC476269
Remote Similarity 0.6277 NPC473249
Remote Similarity 0.6271 NPC472264
Remote Similarity 0.627 NPC472263
Remote Similarity 0.627 NPC108682
Remote Similarity 0.627 NPC469957
Remote Similarity 0.627 NPC469959
Remote Similarity 0.6269 NPC156379
Remote Similarity 0.6269 NPC475383
Remote Similarity 0.6261 NPC61527
Remote Similarity 0.626 NPC172197
Remote Similarity 0.626 NPC274293
Remote Similarity 0.625 NPC184208
Remote Similarity 0.625 NPC112868
Remote Similarity 0.625 NPC475944
Remote Similarity 0.625 NPC8538
Remote Similarity 0.625 NPC300710
Remote Similarity 0.6228 NPC475706
Remote Similarity 0.6218 NPC59646
Remote Similarity 0.6218 NPC109406
Remote Similarity 0.621 NPC474244
Remote Similarity 0.621 NPC469598
Remote Similarity 0.6207 NPC199382
Remote Similarity 0.6207 NPC45409
Remote Similarity 0.6207 NPC316138
Remote Similarity 0.6207 NPC313658
Remote Similarity 0.6204 NPC315843
Remote Similarity 0.6204 NPC107654
Remote Similarity 0.6198 NPC45313
Remote Similarity 0.6198 NPC183449
Remote Similarity 0.6198 NPC472995
Remote Similarity 0.6198 NPC473333
Remote Similarity 0.6198 NPC197294
Remote Similarity 0.6198 NPC473153
Remote Similarity 0.6198 NPC475503
Remote Similarity 0.6198 NPC8098
Remote Similarity 0.6195 NPC477390
Remote Similarity 0.6195 NPC477385
Remote Similarity 0.619 NPC82251
Remote Similarity 0.619 NPC93026
Remote Similarity 0.619 NPC472751
Remote Similarity 0.619 NPC472749
Remote Similarity 0.619 NPC265502
Remote Similarity 0.619 NPC469960
Remote Similarity 0.619 NPC29389
Remote Similarity 0.619 NPC239961
Remote Similarity 0.619 NPC315070
Remote Similarity 0.6186 NPC3436
Remote Similarity 0.6179 NPC475053
Remote Similarity 0.6179 NPC38855
Remote Similarity 0.6174 NPC11804
Remote Similarity 0.6172 NPC133729
Remote Similarity 0.617 NPC314361
Remote Similarity 0.6167 NPC469491
Remote Similarity 0.6167 NPC470521
Remote Similarity 0.6167 NPC473314
Remote Similarity 0.6148 NPC469515
Remote Similarity 0.6148 NPC471490
Remote Similarity 0.6148 NPC40812
Remote Similarity 0.6134 NPC470520
Remote Similarity 0.6134 NPC32494
Remote Similarity 0.6134 NPC471324
Remote Similarity 0.6134 NPC476084
Remote Similarity 0.6134 NPC476075
Remote Similarity 0.6134 NPC158061
Remote Similarity 0.6134 NPC206679
Remote Similarity 0.6134 NPC114172
Remote Similarity 0.6134 NPC175842
Remote Similarity 0.6129 NPC471637
Remote Similarity 0.6129 NPC57586
Remote Similarity 0.6129 NPC2313
Remote Similarity 0.6129 NPC475655
Remote Similarity 0.6129 NPC154132
Remote Similarity 0.6129 NPC198992
Remote Similarity 0.6129 NPC475157
Remote Similarity 0.6126 NPC474816
Remote Similarity 0.6126 NPC209135
Remote Similarity 0.6124 NPC476290
Remote Similarity 0.6121 NPC477387
Remote Similarity 0.6121 NPC208473
Remote Similarity 0.6121 NPC469483
Remote Similarity 0.6121 NPC477389
Remote Similarity 0.6119 NPC241050
Remote Similarity 0.6116 NPC220221
Remote Similarity 0.6116 NPC471492
Remote Similarity 0.6116 NPC36954
Remote Similarity 0.6116 NPC272050
Remote Similarity 0.6111 NPC469604
Remote Similarity 0.6111 NPC472748
Remote Similarity 0.6111 NPC74035
Remote Similarity 0.6111 NPC246209
Remote Similarity 0.6102 NPC225283
Remote Similarity 0.6102 NPC212598
Remote Similarity 0.6091 NPC301525
Remote Similarity 0.6091 NPC469880
Remote Similarity 0.609 NPC201968
Remote Similarity 0.6087 NPC78673
Remote Similarity 0.6087 NPC186155
Remote Similarity 0.6087 NPC160517
Remote Similarity 0.6087 NPC161670
Remote Similarity 0.6083 NPC162615
Remote Similarity 0.6083 NPC156553
Remote Similarity 0.6083 NPC159092
Remote Similarity 0.6083 NPC471483
Remote Similarity 0.6083 NPC205034
Remote Similarity 0.6083 NPC475098
Remote Similarity 0.6083 NPC152778
Remote Similarity 0.6083 NPC189651
Remote Similarity 0.608 NPC11956
Remote Similarity 0.608 NPC473289
Remote Similarity 0.6077 NPC170375
Remote Similarity 0.6077 NPC323007
Remote Similarity 0.6075 NPC4299
Remote Similarity 0.6075 NPC329904
Remote Similarity 0.6075 NPC473361
Remote Similarity 0.6071 NPC139712
Remote Similarity 0.6071 NPC1180

Drug Structure

External Identifiers

TTD   DIB011442
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  640.25
ALogP  -2.4119
MLogP  3.33
XLogP  2.945
HDA  11
HBD  6
Rotatable Bonds  26
TPSA  232.23
RO5 Violation  3