Drug Information

Drug ID:  NPD4982
Drug Name:  rimacalib
Molecular Formula:  C22H23FN4O2
Canonical SMILES:  N=C(N1CCOCC1)Nc1onc(c1)[C@H](c1ccc(c(c1)F)c1ccccc1)C
Standard InCHI:  InChI=1S/C22H23FN4O2/c1-15(17-7-8-18(19(23)13-17)16-5-3-2-4-6-16)20-14-21(29-26-20)25-22(24)27-9-11-28-12-10-27/h2-8,13-15H,9-12H2,1H3,(H2,24,25)/t15-/m0/s1
Standard InCHIKey:  MYTIJGWONQOOLC-HNNXBMFYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4982

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 0.7005 NPC243850
Remote Similarity 0.687 NPC471762
Remote Similarity 0.6826 NPC257851
Remote Similarity 0.6753 NPC157931
Remote Similarity 0.6726 NPC471197
Remote Similarity 0.6724 NPC66777
Remote Similarity 0.6714 NPC17273
Remote Similarity 0.6714 NPC141612
Remote Similarity 0.6714 NPC135601
Remote Similarity 0.6696 NPC471198
Remote Similarity 0.6652 NPC220851
Remote Similarity 0.6652 NPC15384
Remote Similarity 0.6652 NPC244425
Remote Similarity 0.6634 NPC177261
Remote Similarity 0.6622 NPC471155
Remote Similarity 0.6622 NPC472538
Remote Similarity 0.6592 NPC270241
Remote Similarity 0.6577 NPC225400
Remote Similarity 0.655 NPC248601
Remote Similarity 0.6547 NPC470786
Remote Similarity 0.6518 NPC285192
Remote Similarity 0.6462 NPC21429
Remote Similarity 0.6458 NPC184225
Remote Similarity 0.6453 NPC471615
Remote Similarity 0.645 NPC48317
Remote Similarity 0.6438 NPC472542
Remote Similarity 0.6438 NPC472541
Remote Similarity 0.6429 NPC471191
Remote Similarity 0.6422 NPC323969
Remote Similarity 0.6419 NPC477979
Remote Similarity 0.6404 NPC153980
Remote Similarity 0.6404 NPC6865
Remote Similarity 0.6393 NPC470787
Remote Similarity 0.6393 NPC472539
Remote Similarity 0.6393 NPC472540
Remote Similarity 0.6391 NPC322064
Remote Similarity 0.6391 NPC330009
Remote Similarity 0.6391 NPC471192
Remote Similarity 0.6388 NPC471304
Remote Similarity 0.6388 NPC123839
Remote Similarity 0.6383 NPC125597
Remote Similarity 0.6364 NPC470548
Remote Similarity 0.636 NPC72956
Remote Similarity 0.6356 NPC24370
Remote Similarity 0.6356 NPC319232
Remote Similarity 0.6355 NPC133003
Remote Similarity 0.6352 NPC272174
Remote Similarity 0.635 NPC117032
Remote Similarity 0.6346 NPC355
Remote Similarity 0.6339 NPC295548
Remote Similarity 0.6336 NPC473041
Remote Similarity 0.633 NPC472113
Remote Similarity 0.6329 NPC124920
Remote Similarity 0.6329 NPC34580
Remote Similarity 0.6329 NPC118559
Remote Similarity 0.6329 NPC478078
Remote Similarity 0.6329 NPC304307
Remote Similarity 0.6325 NPC474896
Remote Similarity 0.6321 NPC88110
Remote Similarity 0.632 NPC469928
Remote Similarity 0.6318 NPC245916
Remote Similarity 0.6306 NPC106118
Remote Similarity 0.6303 NPC100547
Remote Similarity 0.63 NPC266249
Remote Similarity 0.6298 NPC31097
Remote Similarity 0.6295 NPC303374
Remote Similarity 0.6282 NPC472099
Remote Similarity 0.6281 NPC477549
Remote Similarity 0.6276 NPC223409
Remote Similarity 0.6276 NPC322135
Remote Similarity 0.6276 NPC95240
Remote Similarity 0.6267 NPC317572
Remote Similarity 0.6266 NPC323198
Remote Similarity 0.6266 NPC284888
Remote Similarity 0.6266 NPC323752
Remote Similarity 0.6266 NPC96321
Remote Similarity 0.6261 NPC264176
Remote Similarity 0.6261 NPC261251
Remote Similarity 0.6261 NPC471194
Remote Similarity 0.6261 NPC471193
Remote Similarity 0.6256 NPC55493
Remote Similarity 0.6256 NPC63370
Remote Similarity 0.6256 NPC36836
Remote Similarity 0.6255 NPC473317
Remote Similarity 0.6255 NPC314882
Remote Similarity 0.625 NPC74969
Remote Similarity 0.625 NPC260434
Remote Similarity 0.625 NPC471944
Remote Similarity 0.625 NPC14288
Remote Similarity 0.625 NPC148183
Remote Similarity 0.625 NPC152768
Remote Similarity 0.6239 NPC329858
Remote Similarity 0.6239 NPC472112
Remote Similarity 0.6227 NPC472295
Remote Similarity 0.6227 NPC81802
Remote Similarity 0.6227 NPC247735
Remote Similarity 0.6227 NPC45850
Remote Similarity 0.6227 NPC269886
Remote Similarity 0.6227 NPC472210
Remote Similarity 0.6226 NPC474081
Remote Similarity 0.6224 NPC54803
Remote Similarity 0.6224 NPC321592
Remote Similarity 0.6223 NPC305984
Remote Similarity 0.6218 NPC214142
Remote Similarity 0.6203 NPC122436
Remote Similarity 0.6199 NPC198401
Remote Similarity 0.6198 NPC329631
Remote Similarity 0.6193 NPC196251
Remote Similarity 0.6193 NPC63199
Remote Similarity 0.6193 NPC102338
Remote Similarity 0.6193 NPC111602
Remote Similarity 0.6183 NPC477112
Remote Similarity 0.6181 NPC63109
Remote Similarity 0.6179 NPC471743
Remote Similarity 0.6179 NPC475607
Remote Similarity 0.6175 NPC14812
Remote Similarity 0.6175 NPC66210
Remote Similarity 0.6173 NPC33064
Remote Similarity 0.6173 NPC182222
Remote Similarity 0.6173 NPC245055
Remote Similarity 0.6171 NPC472116
Remote Similarity 0.6167 NPC194740
Remote Similarity 0.6164 NPC54744
Remote Similarity 0.6164 NPC314333
Remote Similarity 0.6164 NPC207866
Remote Similarity 0.6163 NPC101350
Remote Similarity 0.6161 NPC285622
Remote Similarity 0.6157 NPC49547
Remote Similarity 0.6157 NPC473186
Remote Similarity 0.6157 NPC102593
Remote Similarity 0.6157 NPC196718
Remote Similarity 0.6154 NPC27041
Remote Similarity 0.615 NPC162730
Remote Similarity 0.6142 NPC478083
Remote Similarity 0.614 NPC277350
Remote Similarity 0.6139 NPC315467
Remote Similarity 0.6134 NPC64216
Remote Similarity 0.6133 NPC214428
Remote Similarity 0.6133 NPC329747
Remote Similarity 0.6132 NPC141053
Remote Similarity 0.6132 NPC475594
Remote Similarity 0.6129 NPC282103
Remote Similarity 0.6128 NPC303658
Remote Similarity 0.6126 NPC220151
Remote Similarity 0.6126 NPC230313
Remote Similarity 0.6126 NPC19692
Remote Similarity 0.6122 NPC235685
Remote Similarity 0.6122 NPC470022
Remote Similarity 0.6121 NPC474041
Remote Similarity 0.6121 NPC475761
Remote Similarity 0.6121 NPC110182
Remote Similarity 0.6119 NPC183805
Remote Similarity 0.6114 NPC478075
Remote Similarity 0.6114 NPC270918
Remote Similarity 0.6114 NPC53344
Remote Similarity 0.6114 NPC477065
Remote Similarity 0.6114 NPC249583
Remote Similarity 0.6109 NPC21638
Remote Similarity 0.6109 NPC472292
Remote Similarity 0.6107 NPC39370
Remote Similarity 0.6102 NPC269270
Remote Similarity 0.61 NPC311906
Remote Similarity 0.6099 NPC472293
Remote Similarity 0.6098 NPC82472
Remote Similarity 0.6096 NPC132539
Remote Similarity 0.6094 NPC478006
Remote Similarity 0.6094 NPC472291
Remote Similarity 0.6094 NPC74619
Remote Similarity 0.6093 NPC469896
Remote Similarity 0.6092 NPC478141
Remote Similarity 0.6092 NPC216612
Remote Similarity 0.6091 NPC473569
Remote Similarity 0.6091 NPC324091
Remote Similarity 0.6089 NPC472296
Remote Similarity 0.6089 NPC472297
Remote Similarity 0.6089 NPC241024
Remote Similarity 0.6089 NPC473329
Remote Similarity 0.6085 NPC469727
Remote Similarity 0.6085 NPC191310
Remote Similarity 0.6083 NPC258480
Remote Similarity 0.6079 NPC474116
Remote Similarity 0.6078 NPC53534
Remote Similarity 0.6078 NPC23294
Remote Similarity 0.6078 NPC187501
Remote Similarity 0.6076 NPC14686
Remote Similarity 0.6075 NPC28848
Remote Similarity 0.6075 NPC14325
Remote Similarity 0.6071 NPC51854
Remote Similarity 0.6071 NPC471199
Remote Similarity 0.6071 NPC78767
Remote Similarity 0.6071 NPC473814
Remote Similarity 0.6066 NPC220852
Remote Similarity 0.6065 NPC477891
Remote Similarity 0.6063 NPC473763
Remote Similarity 0.6063 NPC92803
Remote Similarity 0.6063 NPC138370
Remote Similarity 0.6063 NPC117244
Remote Similarity 0.6058 NPC187145
Remote Similarity 0.6058 NPC74575
Remote Similarity 0.6057 NPC285343

Drug Structure

External Identifiers

TTD   DIB007628
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  394.18
ALogP  -0.1182
MLogP  3.11
XLogP  7.365
HDA  4
HBD  2
Rotatable Bonds  8
TPSA  74.38
RO5 Violation  1