Drug Information

Drug ID:  NPD7001
Drug Name:  Ruboxistaurin
Molecular Formula:  C28H28N4O3
Canonical SMILES:  CN(C[C@H]1OCCn2cc(c3c2cccc3)C2=C(c3cn(CC1)c1ccccc31)C(=NC2=O)O)C
Standard InCHI:  InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1
Standard InCHIKey:  ZCBUQCWBWNUWSU-SFHVURJKSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7001

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
High Similarity 0.8789 NPC131887
Intermediate Similarity 0.8308 NPC67288
Intermediate Similarity 0.8204 NPC264285
Intermediate Similarity 0.8155 NPC472285
Intermediate Similarity 0.8141 NPC476073
Intermediate Similarity 0.8071 NPC227582
Intermediate Similarity 0.8058 NPC478157
Intermediate Similarity 0.8048 NPC16352
Intermediate Similarity 0.803 NPC149708
Intermediate Similarity 0.799 NPC478158
Intermediate Similarity 0.7989 NPC64436
Intermediate Similarity 0.795 NPC252338
Intermediate Similarity 0.7931 NPC317373
Intermediate Similarity 0.7913 NPC82370
Intermediate Similarity 0.79 NPC74413
Intermediate Similarity 0.7882 NPC327592
Intermediate Similarity 0.788 NPC220852
Intermediate Similarity 0.7871 NPC328318
Intermediate Similarity 0.7871 NPC57398
Intermediate Similarity 0.7871 NPC328596
Intermediate Similarity 0.7871 NPC193761
Intermediate Similarity 0.7871 NPC260900
Intermediate Similarity 0.7854 NPC285343
Intermediate Similarity 0.7853 NPC248462
Intermediate Similarity 0.7847 NPC36405
Intermediate Similarity 0.7822 NPC300183
Intermediate Similarity 0.7816 NPC162860
Intermediate Similarity 0.7806 NPC321708
Intermediate Similarity 0.7751 NPC317752
Intermediate Similarity 0.7744 NPC62510
Intermediate Similarity 0.7718 NPC54420
Intermediate Similarity 0.7717 NPC70155
Intermediate Similarity 0.7714 NPC474412
Intermediate Similarity 0.7703 NPC318299
Intermediate Similarity 0.7696 NPC476874
Intermediate Similarity 0.7692 NPC15801
Intermediate Similarity 0.7673 NPC474916
Intermediate Similarity 0.7673 NPC212213
Intermediate Similarity 0.7659 NPC98715
Intermediate Similarity 0.7655 NPC107836
Intermediate Similarity 0.7639 NPC476818
Intermediate Similarity 0.7638 NPC473763
Intermediate Similarity 0.7638 NPC117244
Intermediate Similarity 0.7617 NPC111275
Intermediate Similarity 0.7604 NPC319232
Intermediate Similarity 0.7604 NPC469938
Intermediate Similarity 0.7604 NPC24370
Intermediate Similarity 0.7602 NPC472119
Intermediate Similarity 0.7593 NPC229893
Intermediate Similarity 0.7583 NPC54744
Intermediate Similarity 0.758 NPC477176
Intermediate Similarity 0.758 NPC470730
Intermediate Similarity 0.758 NPC477175
Intermediate Similarity 0.758 NPC470729
Intermediate Similarity 0.7576 NPC17059
Intermediate Similarity 0.7573 NPC475774
Intermediate Similarity 0.7566 NPC78609
Intermediate Similarity 0.7563 NPC15102
Intermediate Similarity 0.7562 NPC267343
Intermediate Similarity 0.7548 NPC225821
Intermediate Similarity 0.7548 NPC46225
Intermediate Similarity 0.7545 NPC474877
Intermediate Similarity 0.7545 NPC475969
Intermediate Similarity 0.7545 NPC477177
Intermediate Similarity 0.7545 NPC475859
Intermediate Similarity 0.7538 NPC15840
Intermediate Similarity 0.7536 NPC151976
Intermediate Similarity 0.7536 NPC87856
Intermediate Similarity 0.7535 NPC276657
Intermediate Similarity 0.7534 NPC28945
Intermediate Similarity 0.7525 NPC478077
Intermediate Similarity 0.7523 NPC281049
Intermediate Similarity 0.7512 NPC127677
Intermediate Similarity 0.7512 NPC203614
Intermediate Similarity 0.7512 NPC204491
Intermediate Similarity 0.7512 NPC258062
Intermediate Similarity 0.7511 NPC165743
Intermediate Similarity 0.75 NPC239954
Intermediate Similarity 0.75 NPC113626
Intermediate Similarity 0.75 NPC267965
Intermediate Similarity 0.75 NPC229348
Intermediate Similarity 0.75 NPC282247
Intermediate Similarity 0.75 NPC238457
Intermediate Similarity 0.75 NPC154339
Intermediate Similarity 0.7477 NPC63279
Intermediate Similarity 0.7477 NPC323752
Intermediate Similarity 0.7476 NPC475506
Intermediate Similarity 0.7476 NPC271862
Intermediate Similarity 0.7475 NPC198673
Intermediate Similarity 0.7463 NPC123395
Intermediate Similarity 0.7463 NPC476460
Intermediate Similarity 0.7462 NPC159125
Intermediate Similarity 0.7455 NPC33949
Intermediate Similarity 0.7453 NPC118940
Intermediate Similarity 0.7453 NPC75634
Intermediate Similarity 0.745 NPC213629
Intermediate Similarity 0.7444 NPC325976
Intermediate Similarity 0.7444 NPC316411
Intermediate Similarity 0.7444 NPC297642
Intermediate Similarity 0.744 NPC155143
Intermediate Similarity 0.7437 NPC66210
Intermediate Similarity 0.7437 NPC62749
Intermediate Similarity 0.7437 NPC315555
Intermediate Similarity 0.7437 NPC94752
Intermediate Similarity 0.7436 NPC59269
Intermediate Similarity 0.7436 NPC234987
Intermediate Similarity 0.7432 NPC63031
Intermediate Similarity 0.743 NPC132211
Intermediate Similarity 0.7429 NPC314957
Intermediate Similarity 0.7424 NPC207851
Intermediate Similarity 0.7421 NPC326363
Intermediate Similarity 0.7419 NPC2395
Intermediate Similarity 0.7415 NPC102008
Intermediate Similarity 0.7415 NPC171317
Intermediate Similarity 0.7415 NPC168911
Intermediate Similarity 0.7411 NPC71037
Intermediate Similarity 0.7397 NPC235885
Intermediate Similarity 0.7393 NPC107077
Intermediate Similarity 0.7393 NPC223791
Intermediate Similarity 0.7387 NPC267853
Intermediate Similarity 0.7387 NPC79062
Intermediate Similarity 0.7387 NPC308931
Intermediate Similarity 0.7387 NPC315062
Intermediate Similarity 0.7387 NPC282103
Intermediate Similarity 0.7387 NPC472107
Intermediate Similarity 0.7387 NPC99939
Intermediate Similarity 0.7381 NPC53344
Intermediate Similarity 0.7379 NPC293917
Intermediate Similarity 0.7361 NPC473310
Intermediate Similarity 0.7361 NPC477714
Intermediate Similarity 0.736 NPC24864
Intermediate Similarity 0.736 NPC91179
Intermediate Similarity 0.7354 NPC89987
Intermediate Similarity 0.7354 NPC244897
Intermediate Similarity 0.7353 NPC195239
Intermediate Similarity 0.7353 NPC157828
Intermediate Similarity 0.735 NPC235684
Intermediate Similarity 0.7347 NPC211997
Intermediate Similarity 0.7344 NPC114637
Intermediate Similarity 0.7337 NPC258480
Intermediate Similarity 0.7337 NPC228835
Intermediate Similarity 0.7336 NPC31700
Intermediate Similarity 0.733 NPC476491
Intermediate Similarity 0.733 NPC470499
Intermediate Similarity 0.733 NPC473640
Intermediate Similarity 0.733 NPC57690
Intermediate Similarity 0.733 NPC311276
Intermediate Similarity 0.7327 NPC83111
Intermediate Similarity 0.7321 NPC200836
Intermediate Similarity 0.732 NPC158129
Intermediate Similarity 0.7318 NPC313884
Intermediate Similarity 0.7318 NPC98371
Intermediate Similarity 0.7317 NPC472116
Intermediate Similarity 0.7317 NPC11445
Intermediate Similarity 0.7315 NPC312645
Intermediate Similarity 0.7315 NPC477715
Intermediate Similarity 0.7313 NPC278434
Intermediate Similarity 0.7313 NPC472323
Intermediate Similarity 0.731 NPC55772
Intermediate Similarity 0.731 NPC141377
Intermediate Similarity 0.731 NPC126709
Intermediate Similarity 0.731 NPC248041
Intermediate Similarity 0.7304 NPC192306
Intermediate Similarity 0.7302 NPC129721
Intermediate Similarity 0.73 NPC163421
Intermediate Similarity 0.73 NPC188387
Intermediate Similarity 0.7296 NPC150048
Intermediate Similarity 0.7296 NPC203754
Intermediate Similarity 0.7296 NPC267885
Intermediate Similarity 0.7296 NPC134586
Intermediate Similarity 0.7295 NPC100321
Intermediate Similarity 0.7295 NPC474767
Intermediate Similarity 0.7295 NPC81535
Intermediate Similarity 0.7294 NPC272174
Intermediate Similarity 0.7286 NPC469358
Intermediate Similarity 0.7286 NPC143533
Intermediate Similarity 0.7286 NPC473376
Intermediate Similarity 0.7277 NPC476231
Intermediate Similarity 0.7273 NPC147446
Intermediate Similarity 0.7273 NPC211813
Intermediate Similarity 0.7268 NPC289299
Intermediate Similarity 0.7268 NPC57994
Intermediate Similarity 0.7263 NPC92796
Intermediate Similarity 0.7263 NPC135141
Intermediate Similarity 0.726 NPC470497
Intermediate Similarity 0.726 NPC214428
Intermediate Similarity 0.726 NPC213308
Intermediate Similarity 0.726 NPC474896
Intermediate Similarity 0.7259 NPC84827
Intermediate Similarity 0.7259 NPC145885
Intermediate Similarity 0.7259 NPC14113
Intermediate Similarity 0.7257 NPC477549
Intermediate Similarity 0.7256 NPC234078
Intermediate Similarity 0.7256 NPC221100
Intermediate Similarity 0.7254 NPC56233
Intermediate Similarity 0.7252 NPC192712
Intermediate Similarity 0.7252 NPC475258
Intermediate Similarity 0.7251 NPC277350
Intermediate Similarity 0.7248 NPC313804
Intermediate Similarity 0.7248 NPC315804

Drug Structure

External Identifiers

TTD   DNC000906
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   153999
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  468.22
ALogP  -0.9766
MLogP  3.77
XLogP  4.201
HDA  7
HBD  1
Rotatable Bonds  5
TPSA  71.99
RO5 Violation  0