Drug Information

Drug ID:  NPD4309
Drug Name:  Regorafenib
Molecular Formula:  C21H15ClF4N4O3
Canonical SMILES:  CNC(=O)c1nccc(c1)Oc1ccc(c(c1)F)NC(=Nc1ccc(c(c1)C(F)(F)F)Cl)O
Standard InCHI:  InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32)
Standard InCHIKey:  FNHKPVJBJVTLMP-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD4309

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 0.7089 NPC168209
Intermediate Similarity 0.7 NPC175150
Intermediate Similarity 0.7 NPC243633
Remote Similarity 0.6955 NPC157931
Remote Similarity 0.6932 NPC316224
Remote Similarity 0.6911 NPC196718
Remote Similarity 0.6885 NPC257851
Remote Similarity 0.6867 NPC235685
Remote Similarity 0.6857 NPC471762
Remote Similarity 0.6857 NPC66777
Remote Similarity 0.6846 NPC323969
Remote Similarity 0.6842 NPC102593
Remote Similarity 0.684 NPC101350
Remote Similarity 0.6831 NPC322482
Remote Similarity 0.6831 NPC122436
Remote Similarity 0.6778 NPC146976
Remote Similarity 0.677 NPC56271
Remote Similarity 0.6766 NPC193238
Remote Similarity 0.6758 NPC63971
Remote Similarity 0.6758 NPC91868
Remote Similarity 0.6751 NPC470020
Remote Similarity 0.6736 NPC236668
Remote Similarity 0.6733 NPC240384
Remote Similarity 0.6724 NPC315957
Remote Similarity 0.6721 NPC216612
Remote Similarity 0.6719 NPC161801
Remote Similarity 0.6708 NPC50562
Remote Similarity 0.668 NPC471614
Remote Similarity 0.668 NPC67658
Remote Similarity 0.6667 NPC78767
Remote Similarity 0.6667 NPC260434
Remote Similarity 0.6667 NPC473814
Remote Similarity 0.6667 NPC142385
Remote Similarity 0.6653 NPC27041
Remote Similarity 0.6652 NPC93390
Remote Similarity 0.664 NPC470018
Remote Similarity 0.664 NPC49547
Remote Similarity 0.6626 NPC197141
Remote Similarity 0.6613 NPC74575
Remote Similarity 0.6609 NPC473821
Remote Similarity 0.6597 NPC82548
Remote Similarity 0.6597 NPC287208
Remote Similarity 0.6595 NPC74153
Remote Similarity 0.6585 NPC210434
Remote Similarity 0.6576 NPC208522
Remote Similarity 0.6576 NPC78609
Remote Similarity 0.6574 NPC207686
Remote Similarity 0.6569 NPC174672
Remote Similarity 0.6562 NPC72905
Remote Similarity 0.6555 NPC270918
Remote Similarity 0.6545 NPC60621
Remote Similarity 0.6543 NPC322064
Remote Similarity 0.6538 NPC9482
Remote Similarity 0.6535 NPC472061
Remote Similarity 0.6523 NPC119134
Remote Similarity 0.6522 NPC182222
Remote Similarity 0.6518 NPC220851
Remote Similarity 0.6516 NPC469727
Remote Similarity 0.6515 NPC258048
Remote Similarity 0.6504 NPC472099
Remote Similarity 0.6502 NPC303374
Remote Similarity 0.65 NPC174758
Remote Similarity 0.6496 NPC477549
Remote Similarity 0.6494 NPC24019
Remote Similarity 0.6484 NPC41501
Remote Similarity 0.648 NPC192712
Remote Similarity 0.6478 NPC471593
Remote Similarity 0.6477 NPC53534
Remote Similarity 0.6473 NPC309845
Remote Similarity 0.6466 NPC307963
Remote Similarity 0.6454 NPC194740
Remote Similarity 0.6453 NPC90229
Remote Similarity 0.645 NPC137353
Remote Similarity 0.6444 NPC116701
Remote Similarity 0.6441 NPC19872
Remote Similarity 0.6441 NPC176538
Remote Similarity 0.6434 NPC237740
Remote Similarity 0.6417 NPC22481
Remote Similarity 0.6406 NPC15801
Remote Similarity 0.6403 NPC267853
Remote Similarity 0.6403 NPC315062
Remote Similarity 0.6397 NPC74360
Remote Similarity 0.6397 NPC213530
Remote Similarity 0.6397 NPC193267
Remote Similarity 0.6395 NPC148889
Remote Similarity 0.6394 NPC132385
Remote Similarity 0.6393 NPC177404
Remote Similarity 0.6388 NPC161887
Remote Similarity 0.6386 NPC478141
Remote Similarity 0.6382 NPC305984
Remote Similarity 0.6379 NPC208284
Remote Similarity 0.6378 NPC244897
Remote Similarity 0.6376 NPC295158
Remote Similarity 0.6375 NPC472064
Remote Similarity 0.6374 NPC270515
Remote Similarity 0.6368 NPC121658
Remote Similarity 0.6368 NPC14651
Remote Similarity 0.6367 NPC196449
Remote Similarity 0.6367 NPC216369
Remote Similarity 0.6367 NPC314222
Remote Similarity 0.6367 NPC16066
Remote Similarity 0.6364 NPC296527
Remote Similarity 0.6364 NPC278525
Remote Similarity 0.6353 NPC141053
Remote Similarity 0.6349 NPC321428
Remote Similarity 0.6349 NPC186351
Remote Similarity 0.6346 NPC15406
Remote Similarity 0.6346 NPC75179
Remote Similarity 0.6345 NPC280799
Remote Similarity 0.6345 NPC232727
Remote Similarity 0.6342 NPC189903
Remote Similarity 0.6342 NPC182907
Remote Similarity 0.6341 NPC274982
Remote Similarity 0.634 NPC314882
Remote Similarity 0.634 NPC251090
Remote Similarity 0.6337 NPC269367
Remote Similarity 0.6337 NPC123839
Remote Similarity 0.6337 NPC123976
Remote Similarity 0.6337 NPC167860
Remote Similarity 0.6336 NPC76748
Remote Similarity 0.6333 NPC285558
Remote Similarity 0.6333 NPC152620
Remote Similarity 0.6331 NPC315804
Remote Similarity 0.6331 NPC313804
Remote Similarity 0.6329 NPC284338
Remote Similarity 0.6329 NPC103361
Remote Similarity 0.6328 NPC253675
Remote Similarity 0.6328 NPC90875
Remote Similarity 0.6328 NPC316411
Remote Similarity 0.6324 NPC246381
Remote Similarity 0.6323 NPC476518
Remote Similarity 0.6322 NPC266249
Remote Similarity 0.6322 NPC476465
Remote Similarity 0.6318 NPC472063
Remote Similarity 0.6318 NPC472062
Remote Similarity 0.6318 NPC472069
Remote Similarity 0.6314 NPC279189
Remote Similarity 0.6314 NPC233334
Remote Similarity 0.6314 NPC267928
Remote Similarity 0.6314 NPC477516
Remote Similarity 0.6314 NPC200553
Remote Similarity 0.6311 NPC242923
Remote Similarity 0.631 NPC319232
Remote Similarity 0.631 NPC24370
Remote Similarity 0.6309 NPC92111
Remote Similarity 0.6306 NPC478006
Remote Similarity 0.6306 NPC74619
Remote Similarity 0.6305 NPC276657
Remote Similarity 0.6304 NPC470017
Remote Similarity 0.6304 NPC108342
Remote Similarity 0.6301 NPC477979
Remote Similarity 0.6298 NPC198401
Remote Similarity 0.6296 NPC472070
Remote Similarity 0.629 NPC264285
Remote Similarity 0.6289 NPC172222
Remote Similarity 0.6287 NPC315467
Remote Similarity 0.6286 NPC471194
Remote Similarity 0.6286 NPC471193
Remote Similarity 0.6286 NPC118940
Remote Similarity 0.6285 NPC187145
Remote Similarity 0.6279 NPC470022
Remote Similarity 0.6279 NPC6786
Remote Similarity 0.6279 NPC104712
Remote Similarity 0.6275 NPC147983
Remote Similarity 0.6275 NPC148183
Remote Similarity 0.6275 NPC177996
Remote Similarity 0.6275 NPC477112
Remote Similarity 0.6275 NPC152768
Remote Similarity 0.6269 NPC210296
Remote Similarity 0.6266 NPC472259
Remote Similarity 0.6264 NPC478010
Remote Similarity 0.6264 NPC478009
Remote Similarity 0.626 NPC266931
Remote Similarity 0.626 NPC476287
Remote Similarity 0.6256 NPC26850
Remote Similarity 0.625 NPC211813
Remote Similarity 0.625 NPC295898
Remote Similarity 0.6245 NPC106824
Remote Similarity 0.6245 NPC219963
Remote Similarity 0.6245 NPC266551
Remote Similarity 0.624 NPC175602
Remote Similarity 0.624 NPC45190
Remote Similarity 0.624 NPC162002
Remote Similarity 0.624 NPC300156
Remote Similarity 0.6239 NPC138370
Remote Similarity 0.6235 NPC326363
Remote Similarity 0.6234 NPC121772
Remote Similarity 0.6233 NPC41717
Remote Similarity 0.623 NPC61038
Remote Similarity 0.6229 NPC135950
Remote Similarity 0.6226 NPC26543
Remote Similarity 0.6225 NPC303658
Remote Similarity 0.6224 NPC200836
Remote Similarity 0.622 NPC6865
Remote Similarity 0.622 NPC153980
Remote Similarity 0.622 NPC478078
Remote Similarity 0.622 NPC472098
Remote Similarity 0.6215 NPC310118
Remote Similarity 0.6213 NPC324149
Remote Similarity 0.6213 NPC133140

Drug Structure

External Identifiers

TTD   DNAP001694
DrugBank   DB08896
ChEMBL   CHEMBL1946170
IUPHAR/BPS   5891
PharmaGKB  
KEGG Drug   D10138
PubChem CID   11167602
ChEBI   68647
CAS Number  755037-03-7

Drug Properties

Molecular Weight  482.08
ALogP  1.561
MLogP  2.45
XLogP  5.939
HDA  6
HBD  3
Rotatable Bonds  15
TPSA  95.84
RO5 Violation  1