Drug Information

Drug ID:  NPD1079
Drug Name:  REN-1654
Molecular Formula:  C13H18N2O2
Canonical SMILES:  CC(=Nc1ccc(cc1)C(=O)NC(C)(C)C)O
Standard InCHI:  InChI=1S/C13H18N2O2/c1-9(16)14-11-7-5-10(6-8-11)12(17)15-13(2,3)4/h5-8H,1-4H3,(H,14,16)(H,15,17)
Standard InCHIKey:  DJKNRCWSXSZACF-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1079

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 0.848 NPC322433
Intermediate Similarity 0.814 NPC472245
Intermediate Similarity 0.8062 NPC150863
Intermediate Similarity 0.7863 NPC314431
Intermediate Similarity 0.7863 NPC280807
Intermediate Similarity 0.7863 NPC38262
Intermediate Similarity 0.7754 NPC472241
Intermediate Similarity 0.7724 NPC57051
Intermediate Similarity 0.7692 NPC205946
Intermediate Similarity 0.7692 NPC474926
Intermediate Similarity 0.7638 NPC226143
Intermediate Similarity 0.7609 NPC472243
Intermediate Similarity 0.7609 NPC242933
Intermediate Similarity 0.7589 NPC472242
Intermediate Similarity 0.7578 NPC179605
Intermediate Similarity 0.7578 NPC279385
Intermediate Similarity 0.7557 NPC472244
Intermediate Similarity 0.7557 NPC470343
Intermediate Similarity 0.7538 NPC254698
Intermediate Similarity 0.7521 NPC172170
Intermediate Similarity 0.7519 NPC103292
Intermediate Similarity 0.7481 NPC40364
Intermediate Similarity 0.7464 NPC287358
Intermediate Similarity 0.7429 NPC2823
Intermediate Similarity 0.741 NPC83214
Intermediate Similarity 0.7394 NPC314186
Intermediate Similarity 0.7372 NPC162417
Intermediate Similarity 0.7372 NPC316104
Intermediate Similarity 0.7348 NPC192533
Intermediate Similarity 0.7338 NPC122553
Intermediate Similarity 0.7324 NPC478040
Intermediate Similarity 0.7308 NPC150323
Intermediate Similarity 0.7226 NPC207428
Intermediate Similarity 0.7197 NPC268534
Intermediate Similarity 0.7197 NPC39818
Intermediate Similarity 0.7183 NPC471164
Intermediate Similarity 0.7172 NPC478039
Intermediate Similarity 0.7154 NPC473498
Intermediate Similarity 0.7153 NPC314098
Intermediate Similarity 0.7132 NPC209389
Intermediate Similarity 0.713 NPC78154
Intermediate Similarity 0.7099 NPC177684
Intermediate Similarity 0.7099 NPC291962
Intermediate Similarity 0.708 NPC194562
Intermediate Similarity 0.7071 NPC300299
Intermediate Similarity 0.7063 NPC316202
Intermediate Similarity 0.7045 NPC161956
Intermediate Similarity 0.7045 NPC112373
Intermediate Similarity 0.7045 NPC258531
Intermediate Similarity 0.7042 NPC319645
Intermediate Similarity 0.7025 NPC248862
Intermediate Similarity 0.702 NPC84317
Intermediate Similarity 0.7 NPC253476
Remote Similarity 0.6992 NPC275467
Remote Similarity 0.698 NPC314223
Remote Similarity 0.6957 NPC187231
Remote Similarity 0.6942 NPC75496
Remote Similarity 0.6939 NPC324445
Remote Similarity 0.6937 NPC14849
Remote Similarity 0.6933 NPC117032
Remote Similarity 0.6928 NPC154478
Remote Similarity 0.6918 NPC328611
Remote Similarity 0.6917 NPC27833
Remote Similarity 0.6906 NPC316746
Remote Similarity 0.6894 NPC229353
Remote Similarity 0.6875 NPC207554
Remote Similarity 0.6866 NPC257490
Remote Similarity 0.6849 NPC314287
Remote Similarity 0.6846 NPC237649
Remote Similarity 0.6846 NPC300596
Remote Similarity 0.6812 NPC307437
Remote Similarity 0.6812 NPC72473
Remote Similarity 0.6812 NPC58827
Remote Similarity 0.6806 NPC181527
Remote Similarity 0.6795 NPC189116
Remote Similarity 0.6791 NPC130931
Remote Similarity 0.679 NPC182057
Remote Similarity 0.679 NPC147298
Remote Similarity 0.679 NPC131450
Remote Similarity 0.6776 NPC295021
Remote Similarity 0.6715 NPC226794
Remote Similarity 0.6714 NPC477432
Remote Similarity 0.6713 NPC173295
Remote Similarity 0.6712 NPC43477
Remote Similarity 0.6711 NPC259678
Remote Similarity 0.6693 NPC55529
Remote Similarity 0.6689 NPC136002
Remote Similarity 0.6688 NPC138293
Remote Similarity 0.6688 NPC113056
Remote Similarity 0.6667 NPC315829
Remote Similarity 0.6645 NPC76982
Remote Similarity 0.6643 NPC122235
Remote Similarity 0.6637 NPC307456
Remote Similarity 0.6619 NPC314278
Remote Similarity 0.6594 NPC317758
Remote Similarity 0.6579 NPC473329
Remote Similarity 0.6575 NPC469560
Remote Similarity 0.6549 NPC126458
Remote Similarity 0.6541 NPC115232
Remote Similarity 0.6531 NPC315051
Remote Similarity 0.6529 NPC291070
Remote Similarity 0.6529 NPC246757
Remote Similarity 0.6525 NPC30445
Remote Similarity 0.6525 NPC111233
Remote Similarity 0.6522 NPC15839
Remote Similarity 0.6519 NPC253667
Remote Similarity 0.6519 NPC35510
Remote Similarity 0.6508 NPC202613
Remote Similarity 0.6486 NPC471574
Remote Similarity 0.6484 NPC45033
Remote Similarity 0.6471 NPC173991
Remote Similarity 0.6467 NPC130797
Remote Similarity 0.6463 NPC151635
Remote Similarity 0.6438 NPC471130
Remote Similarity 0.642 NPC471943
Remote Similarity 0.6417 NPC92689
Remote Similarity 0.6417 NPC191444
Remote Similarity 0.6415 NPC88970
Remote Similarity 0.6415 NPC214106
Remote Similarity 0.6408 NPC313722
Remote Similarity 0.64 NPC101130
Remote Similarity 0.64 NPC114033
Remote Similarity 0.64 NPC129412
Remote Similarity 0.64 NPC58268
Remote Similarity 0.6397 NPC220698
Remote Similarity 0.6393 NPC476483
Remote Similarity 0.6391 NPC133003
Remote Similarity 0.6391 NPC276949
Remote Similarity 0.6391 NPC35850
Remote Similarity 0.638 NPC355
Remote Similarity 0.6378 NPC474430
Remote Similarity 0.6378 NPC471317
Remote Similarity 0.6376 NPC470301
Remote Similarity 0.637 NPC239357
Remote Similarity 0.6364 NPC475607
Remote Similarity 0.6358 NPC323798
Remote Similarity 0.6358 NPC470822
Remote Similarity 0.6358 NPC470971
Remote Similarity 0.6357 NPC471447
Remote Similarity 0.6351 NPC315224
Remote Similarity 0.6349 NPC326792
Remote Similarity 0.6346 NPC251391
Remote Similarity 0.6345 NPC130655
Remote Similarity 0.6343 NPC33742
Remote Similarity 0.6343 NPC470550
Remote Similarity 0.6343 NPC205652
Remote Similarity 0.6343 NPC113099
Remote Similarity 0.6341 NPC256452
Remote Similarity 0.6333 NPC301702
Remote Similarity 0.6333 NPC176858
Remote Similarity 0.6331 NPC477003
Remote Similarity 0.6329 NPC104345
Remote Similarity 0.6327 NPC471123
Remote Similarity 0.6325 NPC474081
Remote Similarity 0.6312 NPC472121
Remote Similarity 0.6312 NPC79698
Remote Similarity 0.6309 NPC130251
Remote Similarity 0.6303 NPC475594
Remote Similarity 0.6303 NPC262295
Remote Similarity 0.6296 NPC182131
Remote Similarity 0.6289 NPC36495
Remote Similarity 0.6284 NPC167200
Remote Similarity 0.6284 NPC195704
Remote Similarity 0.6284 NPC292434
Remote Similarity 0.6284 NPC98156
Remote Similarity 0.6284 NPC64661
Remote Similarity 0.6284 NPC138596
Remote Similarity 0.6284 NPC14448
Remote Similarity 0.6284 NPC200397
Remote Similarity 0.6279 NPC143516
Remote Similarity 0.6269 NPC314141
Remote Similarity 0.6267 NPC301760
Remote Similarity 0.626 NPC302790
Remote Similarity 0.6259 NPC71684
Remote Similarity 0.625 NPC27904
Remote Similarity 0.625 NPC178681
Remote Similarity 0.625 NPC164859
Remote Similarity 0.625 NPC190945
Remote Similarity 0.6243 NPC324091
Remote Similarity 0.6241 NPC275410
Remote Similarity 0.6241 NPC181390
Remote Similarity 0.6235 NPC471742
Remote Similarity 0.6231 NPC474973
Remote Similarity 0.6231 NPC474804
Remote Similarity 0.6231 NPC327481
Remote Similarity 0.6231 NPC130898
Remote Similarity 0.622 NPC472118
Remote Similarity 0.6218 NPC313889
Remote Similarity 0.6205 NPC469529
Remote Similarity 0.6203 NPC209362
Remote Similarity 0.6197 NPC474479
Remote Similarity 0.6196 NPC471652
Remote Similarity 0.6196 NPC214960
Remote Similarity 0.6196 NPC279527
Remote Similarity 0.6194 NPC474584
Remote Similarity 0.6194 NPC105811
Remote Similarity 0.619 NPC474041
Remote Similarity 0.619 NPC475761
Remote Similarity 0.6183 NPC434
Remote Similarity 0.6183 NPC37584

Drug Structure

External Identifiers

TTD   DIB008449
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  234.14
ALogP  0.3271
MLogP  2.45
XLogP  2.956
HDA  4
HBD  2
Rotatable Bonds  9
TPSA  61.69
RO5 Violation  0