Drug Information

Drug ID:  NPD6164
Drug Name:  Sotrastaurin Acetate
Molecular Formula:  C25H22N6O2.C2H4O2
Canonical SMILES:  CN1CCN(CC1)c1nc2ccccc2c(n1)C1=C(C(=NC1=O)O)c1c[nH]c2c1cccc2.CC(=O)O
Standard InCHI:  InChI=1S/C25H22N6O2.C2H4O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18;1-2(3)4/h2-9,14,26H,10-13H2,1H3,(H,29,32,33);1H3,(H,3,4)
Standard InCHIKey:  RVEUYBMXVVDLFO-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD6164

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 0.866 NPC282247
Intermediate Similarity 0.8341 NPC131887
Intermediate Similarity 0.8153 NPC156003
Intermediate Similarity 0.7926 NPC6865
Intermediate Similarity 0.7926 NPC153980
Intermediate Similarity 0.7922 NPC171393
Intermediate Similarity 0.7922 NPC295452
Intermediate Similarity 0.788 NPC72956
Intermediate Similarity 0.7812 NPC130570
Intermediate Similarity 0.7797 NPC477175
Intermediate Similarity 0.7797 NPC470730
Intermediate Similarity 0.7792 NPC74619
Intermediate Similarity 0.7773 NPC227582
Intermediate Similarity 0.7763 NPC475969
Intermediate Similarity 0.7763 NPC471194
Intermediate Similarity 0.7763 NPC475859
Intermediate Similarity 0.7763 NPC471193
Intermediate Similarity 0.7757 NPC476073
Intermediate Similarity 0.7738 NPC471192
Intermediate Similarity 0.7736 NPC67288
Intermediate Similarity 0.7729 NPC165743
Intermediate Similarity 0.7676 NPC63109
Intermediate Similarity 0.7668 NPC264285
Intermediate Similarity 0.7664 NPC252338
Intermediate Similarity 0.7661 NPC116555
Intermediate Similarity 0.7642 NPC69843
Intermediate Similarity 0.7604 NPC473376
Intermediate Similarity 0.7596 NPC62749
Intermediate Similarity 0.7577 NPC229893
Intermediate Similarity 0.7565 NPC477176
Intermediate Similarity 0.7565 NPC470729
Intermediate Similarity 0.7554 NPC477549
Intermediate Similarity 0.7548 NPC15102
Intermediate Similarity 0.7545 NPC267811
Intermediate Similarity 0.7533 NPC16352
Intermediate Similarity 0.7532 NPC474877
Intermediate Similarity 0.7532 NPC477177
Intermediate Similarity 0.7524 NPC321708
Intermediate Similarity 0.7522 NPC272174
Intermediate Similarity 0.7512 NPC17273
Intermediate Similarity 0.7512 NPC135601
Intermediate Similarity 0.7512 NPC141612
Intermediate Similarity 0.7512 NPC111275
Intermediate Similarity 0.7511 NPC473310
Intermediate Similarity 0.7478 NPC476491
Intermediate Similarity 0.7477 NPC82370
Intermediate Similarity 0.7468 NPC63279
Intermediate Similarity 0.7465 NPC300183
Intermediate Similarity 0.7464 NPC99939
Intermediate Similarity 0.7464 NPC308931
Intermediate Similarity 0.7454 NPC74413
Intermediate Similarity 0.7436 NPC297642
Intermediate Similarity 0.7434 NPC475736
Intermediate Similarity 0.7431 NPC260900
Intermediate Similarity 0.7429 NPC94752
Intermediate Similarity 0.7422 NPC470731
Intermediate Similarity 0.7412 NPC474896
Intermediate Similarity 0.7409 NPC471191
Intermediate Similarity 0.7399 NPC54981
Intermediate Similarity 0.7397 NPC317701
Intermediate Similarity 0.7395 NPC39092
Intermediate Similarity 0.7393 NPC17059
Intermediate Similarity 0.738 NPC31097
Intermediate Similarity 0.7378 NPC478157
Intermediate Similarity 0.7357 NPC477714
Intermediate Similarity 0.7356 NPC16659
Intermediate Similarity 0.7352 NPC328596
Intermediate Similarity 0.7352 NPC328318
Intermediate Similarity 0.7348 NPC476817
Intermediate Similarity 0.734 NPC49217
Intermediate Similarity 0.7333 NPC54744
Intermediate Similarity 0.7333 NPC228835
Intermediate Similarity 0.7327 NPC474916
Intermediate Similarity 0.7324 NPC83111
Intermediate Similarity 0.7316 NPC476818
Intermediate Similarity 0.7313 NPC477715
Intermediate Similarity 0.7313 NPC472285
Intermediate Similarity 0.7308 NPC265710
Intermediate Similarity 0.7306 NPC471944
Intermediate Similarity 0.7304 NPC220851
Intermediate Similarity 0.7303 NPC178858
Intermediate Similarity 0.73 NPC184225
Intermediate Similarity 0.7297 NPC54420
Intermediate Similarity 0.7293 NPC276657
Intermediate Similarity 0.7289 NPC471603
Intermediate Similarity 0.7285 NPC475070
Intermediate Similarity 0.7283 NPC77101
Intermediate Similarity 0.7277 NPC207686
Intermediate Similarity 0.7277 NPC213629
Intermediate Similarity 0.7277 NPC472289
Intermediate Similarity 0.7277 NPC175474
Intermediate Similarity 0.7277 NPC89987
Intermediate Similarity 0.7273 NPC57398
Intermediate Similarity 0.7269 NPC202812
Intermediate Similarity 0.7265 NPC326363
Intermediate Similarity 0.7265 NPC116622
Intermediate Similarity 0.7265 NPC71238
Intermediate Similarity 0.726 NPC59269
Intermediate Similarity 0.7257 NPC234078
Intermediate Similarity 0.7257 NPC221100
Intermediate Similarity 0.7252 NPC317373
Intermediate Similarity 0.7251 NPC21429
Intermediate Similarity 0.7251 NPC472294
Intermediate Similarity 0.7248 NPC265576
Intermediate Similarity 0.7244 NPC320968
Intermediate Similarity 0.7243 NPC154339
Intermediate Similarity 0.724 NPC98715
Intermediate Similarity 0.7237 NPC27041
Intermediate Similarity 0.7237 NPC304926
Intermediate Similarity 0.7237 NPC476041
Intermediate Similarity 0.7237 NPC469727
Intermediate Similarity 0.7232 NPC162860
Intermediate Similarity 0.7232 NPC478158
Intermediate Similarity 0.723 NPC278434
Intermediate Similarity 0.7225 NPC248462
Intermediate Similarity 0.7225 NPC11126
Intermediate Similarity 0.7222 NPC33949
Intermediate Similarity 0.7222 NPC267343
Intermediate Similarity 0.722 NPC473362
Intermediate Similarity 0.722 NPC243850
Intermediate Similarity 0.722 NPC78020
Intermediate Similarity 0.722 NPC166492
Intermediate Similarity 0.7218 NPC478006
Intermediate Similarity 0.7217 NPC474195
Intermediate Similarity 0.7217 NPC133003
Intermediate Similarity 0.7215 NPC325976
Intermediate Similarity 0.7212 NPC267885
Intermediate Similarity 0.7209 NPC476460
Intermediate Similarity 0.7207 NPC327592
Intermediate Similarity 0.7205 NPC281049
Intermediate Similarity 0.7202 NPC167710
Intermediate Similarity 0.7198 NPC64216
Intermediate Similarity 0.7196 NPC111602
Intermediate Similarity 0.7196 NPC63199
Intermediate Similarity 0.7196 NPC102338
Intermediate Similarity 0.7196 NPC196251
Intermediate Similarity 0.7193 NPC322064
Intermediate Similarity 0.7193 NPC36405
Intermediate Similarity 0.7193 NPC470732
Intermediate Similarity 0.7189 NPC157828
Intermediate Similarity 0.7189 NPC195239
Intermediate Similarity 0.7181 NPC31700
Intermediate Similarity 0.7177 NPC240088
Intermediate Similarity 0.7177 NPC473380
Intermediate Similarity 0.7176 NPC472113
Intermediate Similarity 0.7175 NPC472064
Intermediate Similarity 0.7169 NPC171317
Intermediate Similarity 0.7169 NPC52557
Intermediate Similarity 0.7167 NPC474196
Intermediate Similarity 0.7163 NPC110500
Intermediate Similarity 0.7163 NPC472112
Intermediate Similarity 0.7163 NPC203468
Intermediate Similarity 0.7163 NPC149155
Intermediate Similarity 0.7156 NPC11445
Intermediate Similarity 0.7156 NPC245916
Intermediate Similarity 0.7156 NPC271862
Intermediate Similarity 0.7154 NPC478009
Intermediate Similarity 0.7154 NPC478010
Intermediate Similarity 0.7149 NPC474412
Intermediate Similarity 0.7143 NPC248041
Intermediate Similarity 0.7143 NPC225821
Intermediate Similarity 0.7143 NPC270918
Intermediate Similarity 0.7143 NPC219336
Intermediate Similarity 0.7143 NPC126709
Intermediate Similarity 0.7143 NPC213468
Intermediate Similarity 0.7143 NPC46225
Intermediate Similarity 0.7143 NPC55772
Intermediate Similarity 0.7137 NPC87856
Intermediate Similarity 0.7137 NPC24370
Intermediate Similarity 0.7137 NPC151976
Intermediate Similarity 0.7137 NPC319232
Intermediate Similarity 0.7137 NPC118940
Intermediate Similarity 0.7137 NPC75634
Intermediate Similarity 0.7136 NPC188387
Intermediate Similarity 0.7136 NPC63751
Intermediate Similarity 0.7136 NPC163421
Intermediate Similarity 0.7136 NPC293917
Intermediate Similarity 0.7136 NPC317430
Intermediate Similarity 0.7131 NPC935
Intermediate Similarity 0.7131 NPC267078
Intermediate Similarity 0.7126 NPC314882
Intermediate Similarity 0.7125 NPC41679
Intermediate Similarity 0.7123 NPC141454
Intermediate Similarity 0.7118 NPC204491
Intermediate Similarity 0.7118 NPC203614
Intermediate Similarity 0.7117 NPC193761
Intermediate Similarity 0.7115 NPC161861
Intermediate Similarity 0.7115 NPC315467
Intermediate Similarity 0.7112 NPC473317
Intermediate Similarity 0.7111 NPC258062
Intermediate Similarity 0.7111 NPC127677
Intermediate Similarity 0.7109 NPC91179
Intermediate Similarity 0.7106 NPC157931
Intermediate Similarity 0.7105 NPC267965
Intermediate Similarity 0.7104 NPC49196
Intermediate Similarity 0.7104 NPC81654
Intermediate Similarity 0.7104 NPC106771
Intermediate Similarity 0.7104 NPC205254
Intermediate Similarity 0.7104 NPC213308
Intermediate Similarity 0.7104 NPC79129

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  438.18
ALogP  -1.02
MLogP  3.33
XLogP  3.647
HDA  8
HBD  2
Rotatable Bonds  5
TPSA  97.71
RO5 Violation  0