Drug Information

Drug ID:  NPD2445
Drug Name:  Ruxolitinib Phosphate
Molecular Formula:  C17H18N6.H3O4P
Canonical SMILES:  OP(=O)(O)O.N#CC[C@@H](n1ncc(c1)c1nc[nH]c2c1ccn2)C1CCCC1
Standard InCHI:  InChI=1S/C17H18N6.H3O4P/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16;1-5(2,3)4/h6,8-12,15H,1-5H2,(H,19,20,21);(H3,1,2,3,4)/t15-;/m1./s1
Standard InCHIKey:  JFMWPOCYMYGEDM-XFULWGLBSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD2445

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 0.7487 NPC317054
Intermediate Similarity 0.7432 NPC470203
Intermediate Similarity 0.7377 NPC470204
Intermediate Similarity 0.7302 NPC471579
Intermediate Similarity 0.7204 NPC317105
Intermediate Similarity 0.7192 NPC469308
Intermediate Similarity 0.7182 NPC53947
Intermediate Similarity 0.7174 NPC216643
Intermediate Similarity 0.7123 NPC267811
Intermediate Similarity 0.7119 NPC279081
Intermediate Similarity 0.7111 NPC288838
Intermediate Similarity 0.7111 NPC143872
Intermediate Similarity 0.7097 NPC122141
Intermediate Similarity 0.7083 NPC130570
Intermediate Similarity 0.7067 NPC116555
Intermediate Similarity 0.7056 NPC204141
Intermediate Similarity 0.7022 NPC230002
Remote Similarity 0.6978 NPC114209
Remote Similarity 0.6974 NPC16659
Remote Similarity 0.6968 NPC253687
Remote Similarity 0.6957 NPC470233
Remote Similarity 0.6949 NPC105127
Remote Similarity 0.6939 NPC307191
Remote Similarity 0.6927 NPC469761
Remote Similarity 0.6927 NPC469779
Remote Similarity 0.6927 NPC469768
Remote Similarity 0.6927 NPC469767
Remote Similarity 0.6927 NPC469783
Remote Similarity 0.6927 NPC469784
Remote Similarity 0.6927 NPC469780
Remote Similarity 0.6923 NPC265710
Remote Similarity 0.6907 NPC280852
Remote Similarity 0.6893 NPC96102
Remote Similarity 0.6889 NPC469766
Remote Similarity 0.6885 NPC469811
Remote Similarity 0.6872 NPC473380
Remote Similarity 0.6872 NPC240088
Remote Similarity 0.6872 NPC73767
Remote Similarity 0.6872 NPC110126
Remote Similarity 0.6862 NPC92796
Remote Similarity 0.6862 NPC300238
Remote Similarity 0.6862 NPC135141
Remote Similarity 0.6859 NPC49217
Remote Similarity 0.6857 NPC82295
Remote Similarity 0.6854 NPC84911
Remote Similarity 0.6854 NPC125746
Remote Similarity 0.6848 NPC321911
Remote Similarity 0.6831 NPC63545
Remote Similarity 0.6828 NPC325903
Remote Similarity 0.6804 NPC477611
Remote Similarity 0.6798 NPC261195
Remote Similarity 0.6798 NPC29886
Remote Similarity 0.6793 NPC201380
Remote Similarity 0.6793 NPC179787
Remote Similarity 0.6791 NPC120070
Remote Similarity 0.6789 NPC225018
Remote Similarity 0.6776 NPC471603
Remote Similarity 0.6772 NPC56765
Remote Similarity 0.6744 NPC27740
Remote Similarity 0.6744 NPC282247
Remote Similarity 0.6741 NPC470323
Remote Similarity 0.6711 NPC267078
Remote Similarity 0.6711 NPC935
Remote Similarity 0.6685 NPC314372
Remote Similarity 0.6684 NPC41257
Remote Similarity 0.6681 NPC474357
Remote Similarity 0.6667 NPC190296
Remote Similarity 0.6667 NPC282531
Remote Similarity 0.6667 NPC150259
Remote Similarity 0.665 NPC472289
Remote Similarity 0.665 NPC474958
Remote Similarity 0.6632 NPC17751
Remote Similarity 0.6632 NPC286427
Remote Similarity 0.6632 NPC280864
Remote Similarity 0.6631 NPC24678
Remote Similarity 0.6631 NPC105818
Remote Similarity 0.6622 NPC69843
Remote Similarity 0.6617 NPC108011
Remote Similarity 0.6616 NPC59269
Remote Similarity 0.6614 NPC476297
Remote Similarity 0.6614 NPC476219
Remote Similarity 0.6612 NPC473868
Remote Similarity 0.6612 NPC63157
Remote Similarity 0.6597 NPC474880
Remote Similarity 0.6597 NPC475990
Remote Similarity 0.6597 NPC206819
Remote Similarity 0.6597 NPC318065
Remote Similarity 0.6597 NPC221786
Remote Similarity 0.6595 NPC159856
Remote Similarity 0.658 NPC247987
Remote Similarity 0.658 NPC90723
Remote Similarity 0.6573 NPC101165
Remote Similarity 0.6573 NPC471322
Remote Similarity 0.6562 NPC215584
Remote Similarity 0.6562 NPC229173
Remote Similarity 0.6562 NPC44773
Remote Similarity 0.6561 NPC25008
Remote Similarity 0.6561 NPC73952
Remote Similarity 0.6561 NPC259644
Remote Similarity 0.6561 NPC469763
Remote Similarity 0.6561 NPC469786
Remote Similarity 0.6561 NPC469765
Remote Similarity 0.6561 NPC469760
Remote Similarity 0.6557 NPC59084
Remote Similarity 0.6545 NPC236711
Remote Similarity 0.6543 NPC40070
Remote Similarity 0.6531 NPC474897
Remote Similarity 0.6526 NPC80597
Remote Similarity 0.6526 NPC211572
Remote Similarity 0.6526 NPC70922
Remote Similarity 0.6526 NPC75540
Remote Similarity 0.6526 NPC212376
Remote Similarity 0.6526 NPC477815
Remote Similarity 0.6524 NPC471957
Remote Similarity 0.6519 NPC216159
Remote Similarity 0.6519 NPC325252
Remote Similarity 0.6513 NPC160105
Remote Similarity 0.6505 NPC86288
Remote Similarity 0.6502 NPC308931
Remote Similarity 0.6502 NPC99939
Remote Similarity 0.6502 NPC15102
Remote Similarity 0.6492 NPC469785
Remote Similarity 0.6492 NPC476464
Remote Similarity 0.6474 NPC48564
Remote Similarity 0.6474 NPC265605
Remote Similarity 0.6474 NPC182570
Remote Similarity 0.6474 NPC200214
Remote Similarity 0.6468 NPC314919
Remote Similarity 0.6468 NPC164228
Remote Similarity 0.6467 NPC115611
Remote Similarity 0.6458 NPC469762
Remote Similarity 0.6456 NPC231536
Remote Similarity 0.6442 NPC188821
Remote Similarity 0.6442 NPC474180
Remote Similarity 0.6436 NPC21605
Remote Similarity 0.6436 NPC470111
Remote Similarity 0.6432 NPC476454
Remote Similarity 0.6429 NPC49954
Remote Similarity 0.6429 NPC218268
Remote Similarity 0.6429 NPC474561
Remote Similarity 0.6422 NPC54981
Remote Similarity 0.6421 NPC216713
Remote Similarity 0.6421 NPC470823
Remote Similarity 0.642 NPC245244
Remote Similarity 0.642 NPC146373
Remote Similarity 0.642 NPC166424
Remote Similarity 0.6414 NPC82331
Remote Similarity 0.6413 NPC88097
Remote Similarity 0.64 NPC46358
Remote Similarity 0.6398 NPC474389
Remote Similarity 0.6396 NPC63751
Remote Similarity 0.6394 NPC477167
Remote Similarity 0.6394 NPC304187
Remote Similarity 0.6394 NPC473342
Remote Similarity 0.6394 NPC477166
Remote Similarity 0.6393 NPC314102
Remote Similarity 0.6393 NPC251722
Remote Similarity 0.6387 NPC141926
Remote Similarity 0.6387 NPC232798
Remote Similarity 0.6383 NPC316069
Remote Similarity 0.6382 NPC314603
Remote Similarity 0.6378 NPC274229
Remote Similarity 0.6378 NPC284635
Remote Similarity 0.6378 NPC2949
Remote Similarity 0.6374 NPC198988
Remote Similarity 0.6372 NPC473376
Remote Similarity 0.6364 NPC194411
Remote Similarity 0.6364 NPC97343
Remote Similarity 0.636 NPC156003
Remote Similarity 0.6355 NPC233936
Remote Similarity 0.6354 NPC34844
Remote Similarity 0.635 NPC280297
Remote Similarity 0.6344 NPC197068
Remote Similarity 0.634 NPC171393
Remote Similarity 0.634 NPC295452
Remote Similarity 0.6332 NPC201634
Remote Similarity 0.6329 NPC321708
Remote Similarity 0.6327 NPC311276
Remote Similarity 0.6316 NPC107160
Remote Similarity 0.6311 NPC476527
Remote Similarity 0.6308 NPC279918
Remote Similarity 0.6302 NPC138842
Remote Similarity 0.6287 NPC284775
Remote Similarity 0.6284 NPC71238
Remote Similarity 0.6283 NPC33421
Remote Similarity 0.6276 NPC282231
Remote Similarity 0.6271 NPC39092
Remote Similarity 0.6269 NPC37423
Remote Similarity 0.6269 NPC275305
Remote Similarity 0.625 NPC213629
Remote Similarity 0.625 NPC41174
Remote Similarity 0.6244 NPC473218
Remote Similarity 0.6244 NPC83381
Remote Similarity 0.6244 NPC194640
Remote Similarity 0.6244 NPC40779
Remote Similarity 0.6244 NPC470702
Remote Similarity 0.6243 NPC22079
Remote Similarity 0.6243 NPC282398
Remote Similarity 0.6238 NPC316359
Remote Similarity 0.6238 NPC315617

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  306.16
ALogP  -0.759
MLogP  2.67
XLogP  1.726
HDA  6
HBD  1
Rotatable Bonds  4
TPSA  83.18
RO5 Violation  0