Drug Information

Drug ID:  NPD5994
Drug Name:  siratiazem
Molecular Formula:  C24H30N2O4S
Canonical SMILES:  COc1ccc(cc1)[C@@H]1Sc2ccccc2N(C(=O)[C@@H]1OC(=O)C)CCN(C(C)C)C
Standard InCHI:  InChI=1S/C24H30N2O4S/c1-16(2)25(4)14-15-26-20-8-6-7-9-21(20)31-23(22(24(26)28)30-17(3)27)18-10-12-19(29-5)13-11-18/h6-13,16,22-23H,14-15H2,1-5H3/t22-,23+/m1/s1
Standard InCHIKey:  VVZILLNNYUUOIY-PKTZIBPZSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5994

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 0.7232 NPC189908
Intermediate Similarity 0.7005 NPC329731
Remote Similarity 0.6985 NPC477526
Remote Similarity 0.6944 NPC9373
Remote Similarity 0.6931 NPC473502
Remote Similarity 0.6919 NPC4910
Remote Similarity 0.6919 NPC251036
Remote Similarity 0.6866 NPC473004
Remote Similarity 0.6859 NPC196091
Remote Similarity 0.6857 NPC475350
Remote Similarity 0.6857 NPC145178
Remote Similarity 0.6857 NPC14877
Remote Similarity 0.6845 NPC301163
Remote Similarity 0.6802 NPC314659
Remote Similarity 0.68 NPC266425
Remote Similarity 0.6798 NPC59827
Remote Similarity 0.6798 NPC184933
Remote Similarity 0.6759 NPC77777
Remote Similarity 0.6751 NPC197335
Remote Similarity 0.6749 NPC471825
Remote Similarity 0.6734 NPC473007
Remote Similarity 0.6734 NPC315542
Remote Similarity 0.6716 NPC230313
Remote Similarity 0.6716 NPC243626
Remote Similarity 0.6701 NPC73280
Remote Similarity 0.6699 NPC477527
Remote Similarity 0.6685 NPC307682
Remote Similarity 0.6683 NPC473008
Remote Similarity 0.6651 NPC475609
Remote Similarity 0.665 NPC475421
Remote Similarity 0.6635 NPC67904
Remote Similarity 0.6634 NPC198401
Remote Similarity 0.6619 NPC207971
Remote Similarity 0.6617 NPC87391
Remote Similarity 0.6615 NPC254700
Remote Similarity 0.6588 NPC257511
Remote Similarity 0.6588 NPC268077
Remote Similarity 0.6584 NPC21425
Remote Similarity 0.6571 NPC311357
Remote Similarity 0.6562 NPC472923
Remote Similarity 0.655 NPC167763
Remote Similarity 0.655 NPC470903
Remote Similarity 0.655 NPC470112
Remote Similarity 0.6545 NPC93653
Remote Similarity 0.6528 NPC127996
Remote Similarity 0.6528 NPC299582
Remote Similarity 0.6526 NPC319320
Remote Similarity 0.6526 NPC287757
Remote Similarity 0.6517 NPC302235
Remote Similarity 0.651 NPC133470
Remote Similarity 0.651 NPC289776
Remote Similarity 0.651 NPC191863
Remote Similarity 0.6509 NPC473422
Remote Similarity 0.6505 NPC324081
Remote Similarity 0.6503 NPC308197
Remote Similarity 0.65 NPC288305
Remote Similarity 0.6498 NPC473006
Remote Similarity 0.6493 NPC473005
Remote Similarity 0.6486 NPC105717
Remote Similarity 0.6485 NPC299806
Remote Similarity 0.648 NPC471648
Remote Similarity 0.6476 NPC138830
Remote Similarity 0.6465 NPC477160
Remote Similarity 0.6462 NPC315388
Remote Similarity 0.6462 NPC473460
Remote Similarity 0.6459 NPC100863
Remote Similarity 0.6453 NPC262725
Remote Similarity 0.6452 NPC132771
Remote Similarity 0.645 NPC85613
Remote Similarity 0.6444 NPC138365
Remote Similarity 0.6442 NPC108847
Remote Similarity 0.6414 NPC279871
Remote Similarity 0.6413 NPC148124
Remote Similarity 0.6408 NPC22476
Remote Similarity 0.6402 NPC477161
Remote Similarity 0.64 NPC124776
Remote Similarity 0.6389 NPC29650
Remote Similarity 0.6381 NPC71124
Remote Similarity 0.6378 NPC81026
Remote Similarity 0.6378 NPC186617
Remote Similarity 0.6377 NPC204970
Remote Similarity 0.6369 NPC470392
Remote Similarity 0.6368 NPC99724
Remote Similarity 0.6364 NPC234772
Remote Similarity 0.6359 NPC474059
Remote Similarity 0.6359 NPC473569
Remote Similarity 0.6355 NPC14339
Remote Similarity 0.6351 NPC288110
Remote Similarity 0.6349 NPC286551
Remote Similarity 0.6345 NPC471568
Remote Similarity 0.6345 NPC473693
Remote Similarity 0.6339 NPC478141
Remote Similarity 0.633 NPC471532
Remote Similarity 0.633 NPC242000
Remote Similarity 0.6324 NPC266741
Remote Similarity 0.6318 NPC269750
Remote Similarity 0.6318 NPC194671
Remote Similarity 0.6313 NPC257390
Remote Similarity 0.6313 NPC471604
Remote Similarity 0.6313 NPC471561
Remote Similarity 0.6307 NPC250476
Remote Similarity 0.6304 NPC212850
Remote Similarity 0.6304 NPC189724
Remote Similarity 0.6304 NPC83289
Remote Similarity 0.6301 NPC10732
Remote Similarity 0.6301 NPC159815
Remote Similarity 0.63 NPC248903
Remote Similarity 0.6295 NPC46259
Remote Similarity 0.6287 NPC168486
Remote Similarity 0.6287 NPC5167
Remote Similarity 0.6287 NPC222592
Remote Similarity 0.6284 NPC476475
Remote Similarity 0.6283 NPC122886
Remote Similarity 0.628 NPC174629
Remote Similarity 0.6279 NPC87714
Remote Similarity 0.6278 NPC222046
Remote Similarity 0.6276 NPC469479
Remote Similarity 0.6275 NPC471050
Remote Similarity 0.6275 NPC471048
Remote Similarity 0.6275 NPC471049
Remote Similarity 0.6274 NPC5374
Remote Similarity 0.6271 NPC218323
Remote Similarity 0.6268 NPC254957
Remote Similarity 0.6264 NPC196708
Remote Similarity 0.6257 NPC231382
Remote Similarity 0.6256 NPC26928
Remote Similarity 0.6256 NPC472163
Remote Similarity 0.625 NPC473407
Remote Similarity 0.625 NPC473378
Remote Similarity 0.625 NPC164608
Remote Similarity 0.6244 NPC322621
Remote Similarity 0.6238 NPC321211
Remote Similarity 0.6237 NPC168750
Remote Similarity 0.6233 NPC41216
Remote Similarity 0.623 NPC39431
Remote Similarity 0.6225 NPC220961
Remote Similarity 0.622 NPC165538
Remote Similarity 0.6218 NPC56635
Remote Similarity 0.6218 NPC207675
Remote Similarity 0.6218 NPC212699
Remote Similarity 0.6215 NPC136453
Remote Similarity 0.6212 NPC469505
Remote Similarity 0.6211 NPC214239
Remote Similarity 0.6207 NPC153554
Remote Similarity 0.6207 NPC166169
Remote Similarity 0.6202 NPC122427
Remote Similarity 0.6201 NPC283079
Remote Similarity 0.62 NPC137627
Remote Similarity 0.62 NPC307640
Remote Similarity 0.62 NPC306804
Remote Similarity 0.62 NPC248670
Remote Similarity 0.6196 NPC319645
Remote Similarity 0.6195 NPC294951
Remote Similarity 0.619 NPC203972
Remote Similarity 0.6181 NPC474858
Remote Similarity 0.618 NPC71933
Remote Similarity 0.618 NPC291173
Remote Similarity 0.618 NPC89923
Remote Similarity 0.618 NPC239990
Remote Similarity 0.618 NPC152850
Remote Similarity 0.618 NPC105114
Remote Similarity 0.6179 NPC314948
Remote Similarity 0.6176 NPC270301
Remote Similarity 0.6175 NPC246140
Remote Similarity 0.6175 NPC195787
Remote Similarity 0.6172 NPC1820
Remote Similarity 0.617 NPC247298
Remote Similarity 0.6169 NPC26108
Remote Similarity 0.6169 NPC155506
Remote Similarity 0.6169 NPC158277
Remote Similarity 0.6169 NPC159767
Remote Similarity 0.6166 NPC206372
Remote Similarity 0.6166 NPC203424
Remote Similarity 0.6165 NPC102760
Remote Similarity 0.6164 NPC323752
Remote Similarity 0.6164 NPC323198
Remote Similarity 0.6162 NPC107938
Remote Similarity 0.6162 NPC314861
Remote Similarity 0.6162 NPC294516
Remote Similarity 0.6161 NPC303658
Remote Similarity 0.6157 NPC75498
Remote Similarity 0.6157 NPC473458
Remote Similarity 0.6154 NPC184680
Remote Similarity 0.615 NPC89831
Remote Similarity 0.6143 NPC471531
Remote Similarity 0.614 NPC231924
Remote Similarity 0.6135 NPC149571
Remote Similarity 0.6129 NPC475147
Remote Similarity 0.6128 NPC470785
Remote Similarity 0.6127 NPC283810
Remote Similarity 0.6127 NPC39822
Remote Similarity 0.6127 NPC32064
Remote Similarity 0.6127 NPC11149
Remote Similarity 0.6126 NPC144691
Remote Similarity 0.6126 NPC471741
Remote Similarity 0.6124 NPC163961
Remote Similarity 0.6124 NPC45389
Remote Similarity 0.6124 NPC64140
Remote Similarity 0.6124 NPC473305
Remote Similarity 0.6124 NPC174122

Drug Structure

External Identifiers

TTD   DIB009624
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  442.19
ALogP  -0.1938
MLogP  3.33
XLogP  4.523
HDA  5
HBD  0
Rotatable Bonds  13
TPSA  84.38
RO5 Violation  0