Drug Information

Drug ID:  NPD3479
Drug Name:  TH-9229
Molecular Formula:  C19H22N2O3S
Canonical SMILES:  CNCCN1C(=O)[C@@H](O)[C@H](Sc2c1cccc2)c1ccc(cc1)OC
Standard InCHI:  InChI=1S/C19H22N2O3S/c1-20-11-12-21-15-5-3-4-6-16(15)25-18(17(22)19(21)23)13-7-9-14(24-2)10-8-13/h3-10,17-18,20,22H,11-12H2,1-2H3/t17-,18+/m0/s1
Standard InCHIKey:  HNXJRKQNTGIDDU-ZWKOTPCHSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3479

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 0.7095 NPC189908
Intermediate Similarity 0.7026 NPC314659
Intermediate Similarity 0.7 NPC9373
Remote Similarity 0.6974 NPC197335
Remote Similarity 0.6905 NPC477160
Remote Similarity 0.6847 NPC243626
Remote Similarity 0.6847 NPC230313
Remote Similarity 0.6839 NPC73280
Remote Similarity 0.6834 NPC87391
Remote Similarity 0.6784 NPC473007
Remote Similarity 0.6761 NPC266425
Remote Similarity 0.6755 NPC287757
Remote Similarity 0.6755 NPC319320
Remote Similarity 0.6739 NPC324081
Remote Similarity 0.6734 NPC302235
Remote Similarity 0.67 NPC477526
Remote Similarity 0.6697 NPC122886
Remote Similarity 0.6667 NPC473460
Remote Similarity 0.6667 NPC100863
Remote Similarity 0.665 NPC474059
Remote Similarity 0.665 NPC473008
Remote Similarity 0.6635 NPC473422
Remote Similarity 0.6634 NPC329731
Remote Similarity 0.6632 NPC301163
Remote Similarity 0.6585 NPC473004
Remote Similarity 0.6575 NPC303658
Remote Similarity 0.6562 NPC191863
Remote Similarity 0.6562 NPC289776
Remote Similarity 0.6562 NPC133470
Remote Similarity 0.6552 NPC4910
Remote Similarity 0.654 NPC311357
Remote Similarity 0.6535 NPC299806
Remote Similarity 0.6526 NPC477161
Remote Similarity 0.6522 NPC184933
Remote Similarity 0.6522 NPC198401
Remote Similarity 0.6522 NPC59827
Remote Similarity 0.6514 NPC218323
Remote Similarity 0.6513 NPC315388
Remote Similarity 0.651 NPC93653
Remote Similarity 0.6502 NPC262725
Remote Similarity 0.6498 NPC251036
Remote Similarity 0.6495 NPC254700
Remote Similarity 0.6495 NPC299582
Remote Similarity 0.6495 NPC478075
Remote Similarity 0.648 NPC196091
Remote Similarity 0.6479 NPC87714
Remote Similarity 0.6464 NPC307682
Remote Similarity 0.6462 NPC473502
Remote Similarity 0.6457 NPC478141
Remote Similarity 0.6453 NPC315542
Remote Similarity 0.645 NPC470784
Remote Similarity 0.6445 NPC67904
Remote Similarity 0.6443 NPC292143
Remote Similarity 0.6443 NPC139506
Remote Similarity 0.6435 NPC14877
Remote Similarity 0.6435 NPC145178
Remote Similarity 0.6435 NPC475350
Remote Similarity 0.6429 NPC477527
Remote Similarity 0.6425 NPC204970
Remote Similarity 0.6425 NPC77777
Remote Similarity 0.6418 NPC166169
Remote Similarity 0.6418 NPC153554
Remote Similarity 0.6407 NPC184680
Remote Similarity 0.6402 NPC257511
Remote Similarity 0.6402 NPC14339
Remote Similarity 0.6396 NPC475609
Remote Similarity 0.6386 NPC472163
Remote Similarity 0.6381 NPC316282
Remote Similarity 0.6379 NPC470785
Remote Similarity 0.6378 NPC308197
Remote Similarity 0.6377 NPC22476
Remote Similarity 0.6369 NPC257390
Remote Similarity 0.6364 NPC471648
Remote Similarity 0.6349 NPC144691
Remote Similarity 0.6339 NPC46259
Remote Similarity 0.6337 NPC283810
Remote Similarity 0.6337 NPC222592
Remote Similarity 0.6337 NPC85613
Remote Similarity 0.6337 NPC168486
Remote Similarity 0.6329 NPC473569
Remote Similarity 0.6329 NPC174629
Remote Similarity 0.6329 NPC283207
Remote Similarity 0.6327 NPC469479
Remote Similarity 0.6316 NPC194740
Remote Similarity 0.6316 NPC471825
Remote Similarity 0.6313 NPC478005
Remote Similarity 0.6304 NPC150712
Remote Similarity 0.6303 NPC314948
Remote Similarity 0.6295 NPC478007
Remote Similarity 0.6291 NPC138830
Remote Similarity 0.6287 NPC475421
Remote Similarity 0.6284 NPC471561
Remote Similarity 0.6276 NPC63931
Remote Similarity 0.6274 NPC71124
Remote Similarity 0.6273 NPC127996
Remote Similarity 0.6271 NPC250476
Remote Similarity 0.6264 NPC29650
Remote Similarity 0.6263 NPC280022
Remote Similarity 0.6256 NPC108847
Remote Similarity 0.625 NPC288110
Remote Similarity 0.625 NPC219397
Remote Similarity 0.6244 NPC473006
Remote Similarity 0.6239 NPC478008
Remote Similarity 0.6239 NPC148124
Remote Similarity 0.6237 NPC204546
Remote Similarity 0.6234 NPC477516
Remote Similarity 0.6233 NPC473005
Remote Similarity 0.6233 NPC305984
Remote Similarity 0.6232 NPC21425
Remote Similarity 0.623 NPC138365
Remote Similarity 0.6227 NPC471532
Remote Similarity 0.6226 NPC478049
Remote Similarity 0.6225 NPC270301
Remote Similarity 0.6221 NPC246140
Remote Similarity 0.6221 NPC195787
Remote Similarity 0.622 NPC203628
Remote Similarity 0.6219 NPC164608
Remote Similarity 0.6218 NPC203424
Remote Similarity 0.6218 NPC206372
Remote Similarity 0.6216 NPC189661
Remote Similarity 0.6214 NPC235194
Remote Similarity 0.6212 NPC182131
Remote Similarity 0.6212 NPC471652
Remote Similarity 0.6211 NPC242000
Remote Similarity 0.6207 NPC194671
Remote Similarity 0.6207 NPC269750
Remote Similarity 0.6205 NPC469243
Remote Similarity 0.6204 NPC75498
Remote Similarity 0.6204 NPC207971
Remote Similarity 0.6197 NPC314702
Remote Similarity 0.6195 NPC470903
Remote Similarity 0.6195 NPC99724
Remote Similarity 0.6195 NPC167763
Remote Similarity 0.6195 NPC470112
Remote Similarity 0.6193 NPC472923
Remote Similarity 0.6193 NPC189116
Remote Similarity 0.619 NPC146370
Remote Similarity 0.6188 NPC129624
Remote Similarity 0.6186 NPC315257
Remote Similarity 0.6183 NPC83289
Remote Similarity 0.6183 NPC251439
Remote Similarity 0.6183 NPC189724
Remote Similarity 0.6183 NPC212850
Remote Similarity 0.6181 NPC469505
Remote Similarity 0.618 NPC320242
Remote Similarity 0.6176 NPC5167
Remote Similarity 0.6176 NPC39822
Remote Similarity 0.6175 NPC473360
Remote Similarity 0.6175 NPC268077
Remote Similarity 0.6171 NPC471741
Remote Similarity 0.617 NPC474183
Remote Similarity 0.6168 NPC5374
Remote Similarity 0.6164 NPC470491
Remote Similarity 0.6164 NPC475196
Remote Similarity 0.6161 NPC126556
Remote Similarity 0.6161 NPC254957
Remote Similarity 0.6157 NPC24370
Remote Similarity 0.6157 NPC319232
Remote Similarity 0.6154 NPC97870
Remote Similarity 0.6154 NPC307123
Remote Similarity 0.6154 NPC247018
Remote Similarity 0.615 NPC323969
Remote Similarity 0.6147 NPC477173
Remote Similarity 0.6146 NPC28368
Remote Similarity 0.6146 NPC116096
Remote Similarity 0.6144 NPC475816
Remote Similarity 0.6143 NPC1820
Remote Similarity 0.6141 NPC237227
Remote Similarity 0.614 NPC127178
Remote Similarity 0.6139 NPC279871
Remote Similarity 0.6138 NPC470824
Remote Similarity 0.6138 NPC16188
Remote Similarity 0.6137 NPC323752
Remote Similarity 0.6135 NPC138083
Remote Similarity 0.6133 NPC231382
Remote Similarity 0.613 NPC248903
Remote Similarity 0.613 NPC261251
Remote Similarity 0.6129 NPC41216
Remote Similarity 0.6129 NPC204156
Remote Similarity 0.6126 NPC470481
Remote Similarity 0.6126 NPC470482
Remote Similarity 0.6122 NPC475544
Remote Similarity 0.6119 NPC471604
Remote Similarity 0.6119 NPC89831
Remote Similarity 0.6119 NPC470488
Remote Similarity 0.6116 NPC471531
Remote Similarity 0.6116 NPC234772
Remote Similarity 0.6114 NPC471448
Remote Similarity 0.6114 NPC114039
Remote Similarity 0.6114 NPC206109
Remote Similarity 0.6111 NPC214368
Remote Similarity 0.6111 NPC232600
Remote Similarity 0.6111 NPC158900
Remote Similarity 0.6111 NPC223207
Remote Similarity 0.6109 NPC471304
Remote Similarity 0.6108 NPC473432
Remote Similarity 0.6108 NPC287358
Remote Similarity 0.6106 NPC149571
Remote Similarity 0.6106 NPC276120
Remote Similarity 0.6106 NPC222046

Drug Structure

External Identifiers

TTD   DIB011069
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  358.14
ALogP  -1.0587
MLogP  2.89
XLogP  3.09
HDA  4
HBD  2
Rotatable Bonds  8
TPSA  87.1
RO5 Violation  0