Drug Information

Drug ID:  NPD5989
Drug Name:  Cenisertib
Molecular Formula:  C24H30FN7O
Canonical SMILES:  CN1CCN(CC1)c1ccc(cc1C)Nc1ncc(c(=NC2C3C=CC(C2C(=N)O)C3)[nH]1)F
Standard InCHI:  InChI=1S/C24H30FN7O/c1-14-11-17(5-6-19(14)32-9-7-31(2)8-10-32)28-24-27-13-18(25)23(30-24)29-21-16-4-3-15(12-16)20(21)22(26)33/h3-6,11,13,15-16,20-21H,7-10,12H2,1-2H3,(H2,26,33)(H2,27,28,29,30)
Standard InCHIKey:  KSOVGRCOLZZTPF-UHFFFAOYSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD5989

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 0.7308 NPC476689
Intermediate Similarity 0.7308 NPC476685
Intermediate Similarity 0.7308 NPC476687
Intermediate Similarity 0.7193 NPC68650
Remote Similarity 0.679 NPC184437
Remote Similarity 0.675 NPC226662
Remote Similarity 0.6746 NPC264589
Remote Similarity 0.6726 NPC311330
Remote Similarity 0.672 NPC307396
Remote Similarity 0.6711 NPC288232
Remote Similarity 0.6689 NPC314141
Remote Similarity 0.6629 NPC84317
Remote Similarity 0.6609 NPC471132
Remote Similarity 0.6593 NPC472123
Remote Similarity 0.6587 NPC243162
Remote Similarity 0.6583 NPC472538
Remote Similarity 0.6583 NPC471155
Remote Similarity 0.6582 NPC283130
Remote Similarity 0.6582 NPC328683
Remote Similarity 0.6564 NPC106118
Remote Similarity 0.655 NPC270241
Remote Similarity 0.6536 NPC476118
Remote Similarity 0.6533 NPC225400
Remote Similarity 0.6532 NPC318086
Remote Similarity 0.6529 NPC472103
Remote Similarity 0.6516 NPC192209
Remote Similarity 0.65 NPC470786
Remote Similarity 0.6494 NPC475763
Remote Similarity 0.6489 NPC472294
Remote Similarity 0.6471 NPC296163
Remote Similarity 0.6467 NPC164802
Remote Similarity 0.6461 NPC154478
Remote Similarity 0.6441 NPC94167
Remote Similarity 0.6441 NPC172937
Remote Similarity 0.6429 NPC317430
Remote Similarity 0.641 NPC313449
Remote Similarity 0.6409 NPC471130
Remote Similarity 0.6398 NPC326575
Remote Similarity 0.6379 NPC109787
Remote Similarity 0.6378 NPC475097
Remote Similarity 0.6374 NPC49954
Remote Similarity 0.6374 NPC474561
Remote Similarity 0.6373 NPC276430
Remote Similarity 0.6364 NPC117032
Remote Similarity 0.6358 NPC252794
Remote Similarity 0.6358 NPC204141
Remote Similarity 0.6352 NPC475915
Remote Similarity 0.6349 NPC472109
Remote Similarity 0.6349 NPC472110
Remote Similarity 0.6349 NPC19679
Remote Similarity 0.6349 NPC472108
Remote Similarity 0.6349 NPC139291
Remote Similarity 0.6348 NPC285469
Remote Similarity 0.6328 NPC478076
Remote Similarity 0.6322 NPC212799
Remote Similarity 0.6319 NPC476950
Remote Similarity 0.6305 NPC71238
Remote Similarity 0.6304 NPC194411
Remote Similarity 0.6298 NPC85651
Remote Similarity 0.6298 NPC88970
Remote Similarity 0.6294 NPC472542
Remote Similarity 0.6294 NPC472541
Remote Similarity 0.6294 NPC471199
Remote Similarity 0.6293 NPC54981
Remote Similarity 0.629 NPC189812
Remote Similarity 0.629 NPC329688
Remote Similarity 0.6269 NPC295548
Remote Similarity 0.6268 NPC248601
Remote Similarity 0.6266 NPC264580
Remote Similarity 0.6264 NPC472100
Remote Similarity 0.6258 NPC187036
Remote Similarity 0.625 NPC63751
Remote Similarity 0.6244 NPC470787
Remote Similarity 0.6244 NPC472540
Remote Similarity 0.6244 NPC472539
Remote Similarity 0.6237 NPC95783
Remote Similarity 0.6223 NPC59269
Remote Similarity 0.622 NPC145754
Remote Similarity 0.622 NPC478079
Remote Similarity 0.6218 NPC205652
Remote Similarity 0.6216 NPC280548
Remote Similarity 0.6216 NPC472118
Remote Similarity 0.6209 NPC282231
Remote Similarity 0.6209 NPC16667
Remote Similarity 0.6209 NPC472121
Remote Similarity 0.6209 NPC476231
Remote Similarity 0.6203 NPC37423
Remote Similarity 0.6203 NPC275305
Remote Similarity 0.6201 NPC476219
Remote Similarity 0.6196 NPC160105
Remote Similarity 0.6196 NPC300631
Remote Similarity 0.6188 NPC475990
Remote Similarity 0.618 NPC469975
Remote Similarity 0.6173 NPC473342
Remote Similarity 0.6173 NPC477167
Remote Similarity 0.617 NPC472122
Remote Similarity 0.617 NPC24594
Remote Similarity 0.6163 NPC2823
Remote Similarity 0.6162 NPC469462
Remote Similarity 0.6154 NPC472102
Remote Similarity 0.6154 NPC279918
Remote Similarity 0.6154 NPC469501
Remote Similarity 0.6154 NPC300299
Remote Similarity 0.6154 NPC469470
Remote Similarity 0.6154 NPC309531
Remote Similarity 0.615 NPC97525
Remote Similarity 0.615 NPC314603
Remote Similarity 0.6146 NPC87755
Remote Similarity 0.6145 NPC469786
Remote Similarity 0.6145 NPC25008
Remote Similarity 0.6145 NPC73952
Remote Similarity 0.6145 NPC259644
Remote Similarity 0.6145 NPC469765
Remote Similarity 0.6145 NPC469763
Remote Similarity 0.6145 NPC9856
Remote Similarity 0.6145 NPC469760
Remote Similarity 0.6139 NPC313673
Remote Similarity 0.6138 NPC14849
Remote Similarity 0.6138 NPC68354
Remote Similarity 0.6136 NPC254798
Remote Similarity 0.6133 NPC469428
Remote Similarity 0.6133 NPC222029
Remote Similarity 0.6133 NPC474430
Remote Similarity 0.612 NPC472117
Remote Similarity 0.6118 NPC471123
Remote Similarity 0.6114 NPC116519
Remote Similarity 0.6114 NPC15102
Remote Similarity 0.6111 NPC212376
Remote Similarity 0.6111 NPC80597
Remote Similarity 0.6111 NPC207726
Remote Similarity 0.6111 NPC70922
Remote Similarity 0.6111 NPC476297
Remote Similarity 0.6111 NPC75540
Remote Similarity 0.6111 NPC211572
Remote Similarity 0.6108 NPC49217
Remote Similarity 0.6105 NPC176199
Remote Similarity 0.6105 NPC215795
Remote Similarity 0.6099 NPC36495
Remote Similarity 0.6099 NPC471122
Remote Similarity 0.6099 NPC276085
Remote Similarity 0.6096 NPC355
Remote Similarity 0.6096 NPC476688
Remote Similarity 0.6096 NPC105758
Remote Similarity 0.6096 NPC476686
Remote Similarity 0.6094 NPC256288
Remote Similarity 0.6087 NPC475422
Remote Similarity 0.6087 NPC194640
Remote Similarity 0.6085 NPC476441
Remote Similarity 0.6085 NPC471743
Remote Similarity 0.6078 NPC473376
Remote Similarity 0.6077 NPC477157
Remote Similarity 0.6077 NPC477156
Remote Similarity 0.6073 NPC187827
Remote Similarity 0.6073 NPC15840
Remote Similarity 0.6073 NPC16659
Remote Similarity 0.6073 NPC472105
Remote Similarity 0.6071 NPC471196
Remote Similarity 0.6071 NPC471195
Remote Similarity 0.6069 NPC88097
Remote Similarity 0.6067 NPC288445
Remote Similarity 0.6067 NPC37548
Remote Similarity 0.6067 NPC291610
Remote Similarity 0.6066 NPC471197
Remote Similarity 0.6066 NPC27904
Remote Similarity 0.6062 NPC2933
Remote Similarity 0.6059 NPC471436
Remote Similarity 0.6057 NPC20144
Remote Similarity 0.6047 NPC125746
Remote Similarity 0.6044 NPC104345
Remote Similarity 0.6044 NPC129721
Remote Similarity 0.6039 NPC302790
Remote Similarity 0.6038 NPC471198
Remote Similarity 0.6034 NPC33421
Remote Similarity 0.6033 NPC282339
Remote Similarity 0.6033 NPC470203
Remote Similarity 0.6033 NPC225018
Remote Similarity 0.6033 NPC99632
Remote Similarity 0.6032 NPC328611
Remote Similarity 0.6031 NPC259626
Remote Similarity 0.6029 NPC6865
Remote Similarity 0.6029 NPC153980
Remote Similarity 0.6023 NPC198988
Remote Similarity 0.6022 NPC54988
Remote Similarity 0.6022 NPC120070
Remote Similarity 0.6022 NPC98187
Remote Similarity 0.6021 NPC133261
Remote Similarity 0.6021 NPC265710
Remote Similarity 0.6021 NPC131450
Remote Similarity 0.6021 NPC182057
Remote Similarity 0.6021 NPC147298
Remote Similarity 0.602 NPC175474
Remote Similarity 0.602 NPC213629
Remote Similarity 0.6013 NPC470550
Remote Similarity 0.6012 NPC130251
Remote Similarity 0.6011 NPC474880
Remote Similarity 0.6011 NPC85482
Remote Similarity 0.6011 NPC67056
Remote Similarity 0.6011 NPC221786
Remote Similarity 0.6 NPC21174
Remote Similarity 0.6 NPC471663

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  451.25
ALogP  -0.787
MLogP  3.11
XLogP  2.543
HDA  8
HBD  4
Rotatable Bonds  9
TPSA  99.34
RO5 Violation  0