Drug Information

Drug ID:  NPD5114
Drug Name:  Diltiazem
Molecular Formula:  C22H26N2O4S
Canonical SMILES:  COc1ccc(cc1)[C@@H]1Sc2ccccc2N(C(=O)[C@@H]1OC(=O)C)CCN(C)C
Standard InCHI:  InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1
Standard InCHIKey:  HSUGRBWQSSZJOP-RTWAWAEBSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD5114

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 0.7273 NPC189908
Remote Similarity 0.6954 NPC329731
Remote Similarity 0.6935 NPC477526
Remote Similarity 0.6889 NPC9373
Remote Similarity 0.6882 NPC301163
Remote Similarity 0.6878 NPC473502
Remote Similarity 0.6872 NPC251036
Remote Similarity 0.6869 NPC4910
Remote Similarity 0.6839 NPC266425
Remote Similarity 0.6816 NPC473004
Remote Similarity 0.681 NPC14877
Remote Similarity 0.681 NPC475350
Remote Similarity 0.681 NPC145178
Remote Similarity 0.6806 NPC196091
Remote Similarity 0.6782 NPC471825
Remote Similarity 0.6751 NPC314659
Remote Similarity 0.6749 NPC59827
Remote Similarity 0.6749 NPC184933
Remote Similarity 0.6736 NPC73280
Remote Similarity 0.6723 NPC307682
Remote Similarity 0.6713 NPC77777
Remote Similarity 0.6701 NPC197335
Remote Similarity 0.6683 NPC473007
Remote Similarity 0.6683 NPC315542
Remote Similarity 0.6667 NPC243626
Remote Similarity 0.6667 NPC230313
Remote Similarity 0.6651 NPC207971
Remote Similarity 0.665 NPC477527
Remote Similarity 0.6634 NPC473008
Remote Similarity 0.6619 NPC268077
Remote Similarity 0.6606 NPC475609
Remote Similarity 0.6599 NPC475421
Remote Similarity 0.6587 NPC67904
Remote Similarity 0.6585 NPC198401
Remote Similarity 0.6579 NPC93653
Remote Similarity 0.6567 NPC87391
Remote Similarity 0.6562 NPC299582
Remote Similarity 0.6562 NPC254700
Remote Similarity 0.655 NPC302235
Remote Similarity 0.654 NPC257511
Remote Similarity 0.6538 NPC308197
Remote Similarity 0.6535 NPC21425
Remote Similarity 0.6533 NPC288305
Remote Similarity 0.6524 NPC311357
Remote Similarity 0.6513 NPC471648
Remote Similarity 0.651 NPC472923
Remote Similarity 0.65 NPC470112
Remote Similarity 0.65 NPC167763
Remote Similarity 0.65 NPC470903
Remote Similarity 0.6485 NPC262725
Remote Similarity 0.6482 NPC85613
Remote Similarity 0.6481 NPC127996
Remote Similarity 0.648 NPC138365
Remote Similarity 0.6474 NPC287757
Remote Similarity 0.6474 NPC319320
Remote Similarity 0.6462 NPC473422
Remote Similarity 0.6458 NPC191863
Remote Similarity 0.6458 NPC133470
Remote Similarity 0.6458 NPC289776
Remote Similarity 0.6452 NPC324081
Remote Similarity 0.6452 NPC473006
Remote Similarity 0.6445 NPC473005
Remote Similarity 0.6436 NPC299806
Remote Similarity 0.6432 NPC105717
Remote Similarity 0.6429 NPC138830
Remote Similarity 0.6425 NPC29650
Remote Similarity 0.6419 NPC477160
Remote Similarity 0.6415 NPC473460
Remote Similarity 0.6411 NPC100863
Remote Similarity 0.6411 NPC71124
Remote Similarity 0.641 NPC315388
Remote Similarity 0.6398 NPC132771
Remote Similarity 0.6394 NPC108847
Remote Similarity 0.639 NPC473569
Remote Similarity 0.6368 NPC148124
Remote Similarity 0.6364 NPC242000
Remote Similarity 0.6364 NPC279871
Remote Similarity 0.6359 NPC22476
Remote Similarity 0.6355 NPC477161
Remote Similarity 0.6345 NPC471604
Remote Similarity 0.6343 NPC124776
Remote Similarity 0.6343 NPC250476
Remote Similarity 0.6329 NPC204970
Remote Similarity 0.6327 NPC186617
Remote Similarity 0.6324 NPC81026
Remote Similarity 0.6323 NPC99724
Remote Similarity 0.6319 NPC476475
Remote Similarity 0.6318 NPC5167
Remote Similarity 0.6318 NPC168486
Remote Similarity 0.6318 NPC222592
Remote Similarity 0.6318 NPC234772
Remote Similarity 0.6313 NPC470392
Remote Similarity 0.6311 NPC474059
Remote Similarity 0.6308 NPC14339
Remote Similarity 0.6307 NPC218323
Remote Similarity 0.6306 NPC288110
Remote Similarity 0.6303 NPC5374
Remote Similarity 0.6298 NPC254957
Remote Similarity 0.6298 NPC196708
Remote Similarity 0.6296 NPC286551
Remote Similarity 0.6295 NPC478141
Remote Similarity 0.6294 NPC473693
Remote Similarity 0.6294 NPC471568
Remote Similarity 0.6292 NPC231382
Remote Similarity 0.6287 NPC472163
Remote Similarity 0.6284 NPC471532
Remote Similarity 0.6275 NPC322621
Remote Similarity 0.627 NPC266741
Remote Similarity 0.627 NPC168750
Remote Similarity 0.6269 NPC194671
Remote Similarity 0.6269 NPC269750
Remote Similarity 0.6269 NPC321211
Remote Similarity 0.6267 NPC471561
Remote Similarity 0.6262 NPC41216
Remote Similarity 0.6257 NPC257390
Remote Similarity 0.6256 NPC10732
Remote Similarity 0.6256 NPC159815
Remote Similarity 0.6256 NPC248903
Remote Similarity 0.625 NPC46259
Remote Similarity 0.625 NPC189724
Remote Similarity 0.625 NPC83289
Remote Similarity 0.625 NPC212850
Remote Similarity 0.6239 NPC122886
Remote Similarity 0.6238 NPC166169
Remote Similarity 0.6236 NPC283079
Remote Similarity 0.6233 NPC222046
Remote Similarity 0.6233 NPC87714
Remote Similarity 0.6232 NPC174629
Remote Similarity 0.6231 NPC307640
Remote Similarity 0.623 NPC319645
Remote Similarity 0.6225 NPC471049
Remote Similarity 0.6225 NPC471050
Remote Similarity 0.6225 NPC471048
Remote Similarity 0.6224 NPC469479
Remote Similarity 0.6211 NPC26928
Remote Similarity 0.6209 NPC314948
Remote Similarity 0.6202 NPC473407
Remote Similarity 0.6202 NPC1820
Remote Similarity 0.6202 NPC473378
Remote Similarity 0.62 NPC164608
Remote Similarity 0.6193 NPC314861
Remote Similarity 0.6178 NPC39431
Remote Similarity 0.6176 NPC220961
Remote Similarity 0.6172 NPC165538
Remote Similarity 0.6166 NPC56635
Remote Similarity 0.6166 NPC207675
Remote Similarity 0.6166 NPC212699
Remote Similarity 0.6165 NPC149571
Remote Similarity 0.6162 NPC469505
Remote Similarity 0.6158 NPC283810
Remote Similarity 0.6158 NPC153554
Remote Similarity 0.6158 NPC144691
Remote Similarity 0.6158 NPC136453
Remote Similarity 0.6158 NPC214239
Remote Similarity 0.6154 NPC122427
Remote Similarity 0.6154 NPC45389
Remote Similarity 0.615 NPC248670
Remote Similarity 0.615 NPC306804
Remote Similarity 0.615 NPC137627
Remote Similarity 0.6146 NPC294951
Remote Similarity 0.6143 NPC203972
Remote Similarity 0.6142 NPC24954
Remote Similarity 0.6137 NPC291173
Remote Similarity 0.6133 NPC128115
Remote Similarity 0.6132 NPC478049
Remote Similarity 0.6131 NPC474858
Remote Similarity 0.6129 NPC195787
Remote Similarity 0.6129 NPC246140
Remote Similarity 0.6127 NPC270301
Remote Similarity 0.6124 NPC239990
Remote Similarity 0.6124 NPC89923
Remote Similarity 0.6124 NPC152850
Remote Similarity 0.6124 NPC105114
Remote Similarity 0.6124 NPC71933
Remote Similarity 0.6122 NPC199737
Remote Similarity 0.6122 NPC257763
Remote Similarity 0.6121 NPC323752
Remote Similarity 0.6121 NPC323198
Remote Similarity 0.6119 NPC155506
Remote Similarity 0.6119 NPC158277
Remote Similarity 0.6119 NPC26108
Remote Similarity 0.6119 NPC159767
Remote Similarity 0.6117 NPC102760
Remote Similarity 0.6117 NPC247298
Remote Similarity 0.6116 NPC303658
Remote Similarity 0.6114 NPC206372
Remote Similarity 0.6114 NPC473458
Remote Similarity 0.6114 NPC203424
Remote Similarity 0.6111 NPC184680
Remote Similarity 0.6111 NPC294516
Remote Similarity 0.6111 NPC107938
Remote Similarity 0.6111 NPC75498
Remote Similarity 0.6108 NPC287152
Remote Similarity 0.6108 NPC474815
Remote Similarity 0.6103 NPC112937
Remote Similarity 0.61 NPC89831
Remote Similarity 0.6099 NPC132308
Remote Similarity 0.6099 NPC471531
Remote Similarity 0.6096 NPC231924
Remote Similarity 0.6089 NPC129624

Drug Structure

External Identifiers

TTD   DAP001262
DrugBank   DB00343
ChEMBL   CHEMBL23
IUPHAR/BPS   2298
PharmaGKB   PA449334
KEGG Drug  
PubChem CID   39186
ChEBI   101278
CAS Number  42399-41-7

Drug Properties

Molecular Weight  414.16
ALogP  -0.1437
MLogP  3.11
XLogP  3.64
HDA  5
HBD  0
Rotatable Bonds  11
TPSA  84.38
RO5 Violation  0