Drug Information

Drug ID:  NPD5551
Drug Name:  
Molecular Formula:  C23H25F3N6O2
Canonical SMILES:  CC(=NCC(=O)N1C2CCC1c1c2ccc(c1)Nc1ncc(c(=NC2CCC2)[nH]1)C(F)(F)F)O
Standard InCHI:  InChI=1S/C23H25F3N6O2/c1-12(33)27-11-20(34)32-18-7-8-19(32)16-9-14(5-6-15(16)18)30-22-28-10-17(23(24,25)26)21(31-22)29-13-3-2-4-13/h5-6,9-10,13,18-19H,2-4,7-8,11H2,1H3,(H,27,33)(H2,28,29,30,31)
Standard InCHIKey:  RYYNGWLOYLRZLK-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5551

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 0.7665 NPC68650
Intermediate Similarity 0.7229 NPC109787
Intermediate Similarity 0.7049 NPC307396
Remote Similarity 0.6963 NPC106118
Remote Similarity 0.6936 NPC222029
Remote Similarity 0.6923 NPC16659
Remote Similarity 0.6897 NPC276085
Remote Similarity 0.6888 NPC471155
Remote Similarity 0.6868 NPC265710
Remote Similarity 0.6853 NPC270241
Remote Similarity 0.6837 NPC225400
Remote Similarity 0.6807 NPC301760
Remote Similarity 0.6802 NPC472538
Remote Similarity 0.6802 NPC470786
Remote Similarity 0.6772 NPC276430
Remote Similarity 0.6768 NPC71238
Remote Similarity 0.6763 NPC295021
Remote Similarity 0.675 NPC54981
Remote Similarity 0.6747 NPC130251
Remote Similarity 0.6744 NPC66936
Remote Similarity 0.6739 NPC91179
Remote Similarity 0.6721 NPC240088
Remote Similarity 0.6721 NPC473380
Remote Similarity 0.6686 NPC172937
Remote Similarity 0.6686 NPC84317
Remote Similarity 0.6686 NPC94167
Remote Similarity 0.6684 NPC471199
Remote Similarity 0.6648 NPC104345
Remote Similarity 0.6645 NPC314141
Remote Similarity 0.663 NPC14849
Remote Similarity 0.6607 NPC22082
Remote Similarity 0.6607 NPC186284
Remote Similarity 0.6584 NPC145754
Remote Similarity 0.6566 NPC471123
Remote Similarity 0.6566 NPC267508
Remote Similarity 0.6566 NPC295548
Remote Similarity 0.6558 NPC288232
Remote Similarity 0.6557 NPC161861
Remote Similarity 0.6557 NPC242269
Remote Similarity 0.6533 NPC164802
Remote Similarity 0.6526 NPC17059
Remote Similarity 0.6524 NPC207428
Remote Similarity 0.6522 NPC328611
Remote Similarity 0.6517 NPC154478
Remote Similarity 0.6514 NPC117032
Remote Similarity 0.6512 NPC470440
Remote Similarity 0.6509 NPC2823
Remote Similarity 0.6505 NPC131450
Remote Similarity 0.6505 NPC11126
Remote Similarity 0.6505 NPC147298
Remote Similarity 0.6505 NPC182057
Remote Similarity 0.6503 NPC355
Remote Similarity 0.65 NPC271734
Remote Similarity 0.6481 NPC476950
Remote Similarity 0.6477 NPC471132
Remote Similarity 0.6473 NPC248601
Remote Similarity 0.6462 NPC472539
Remote Similarity 0.6462 NPC470787
Remote Similarity 0.6462 NPC472540
Remote Similarity 0.6461 NPC299594
Remote Similarity 0.6455 NPC228835
Remote Similarity 0.645 NPC473376
Remote Similarity 0.6438 NPC328683
Remote Similarity 0.6438 NPC283130
Remote Similarity 0.6433 NPC469537
Remote Similarity 0.6432 NPC248862
Remote Similarity 0.6429 NPC472542
Remote Similarity 0.6429 NPC472541
Remote Similarity 0.6429 NPC300631
Remote Similarity 0.6424 NPC476687
Remote Similarity 0.6424 NPC476685
Remote Similarity 0.6424 NPC476689
Remote Similarity 0.642 NPC285381
Remote Similarity 0.6412 NPC471164
Remote Similarity 0.6407 NPC300299
Remote Similarity 0.6406 NPC213629
Remote Similarity 0.6402 NPC256288
Remote Similarity 0.6391 NPC469560
Remote Similarity 0.6368 NPC2933
Remote Similarity 0.6364 NPC154602
Remote Similarity 0.6359 NPC194411
Remote Similarity 0.6353 NPC207554
Remote Similarity 0.6346 NPC471197
Remote Similarity 0.6335 NPC259626
Remote Similarity 0.6322 NPC324445
Remote Similarity 0.6322 NPC204141
Remote Similarity 0.6316 NPC470205
Remote Similarity 0.6316 NPC471198
Remote Similarity 0.6313 NPC184476
Remote Similarity 0.6312 NPC475915
Remote Similarity 0.6307 NPC318086
Remote Similarity 0.6302 NPC94752
Remote Similarity 0.6302 NPC473615
Remote Similarity 0.6301 NPC136002
Remote Similarity 0.6294 NPC83214
Remote Similarity 0.6292 NPC281094
Remote Similarity 0.629 NPC285622
Remote Similarity 0.6283 NPC21429
Remote Similarity 0.6277 NPC68354
Remote Similarity 0.6276 NPC188821
Remote Similarity 0.6276 NPC474180
Remote Similarity 0.6275 NPC285192
Remote Similarity 0.627 NPC280548
Remote Similarity 0.6269 NPC229484
Remote Similarity 0.6266 NPC313449
Remote Similarity 0.6266 NPC192209
Remote Similarity 0.6262 NPC320968
Remote Similarity 0.6257 NPC275305
Remote Similarity 0.6257 NPC37423
Remote Similarity 0.6257 NPC38736
Remote Similarity 0.625 NPC162417
Remote Similarity 0.625 NPC316104
Remote Similarity 0.625 NPC308931
Remote Similarity 0.625 NPC99939
Remote Similarity 0.625 NPC49217
Remote Similarity 0.6237 NPC292675
Remote Similarity 0.6236 NPC122106
Remote Similarity 0.6231 NPC474389
Remote Similarity 0.623 NPC476118
Remote Similarity 0.623 NPC472587
Remote Similarity 0.6229 NPC264589
Remote Similarity 0.6218 NPC296163
Remote Similarity 0.6215 NPC473329
Remote Similarity 0.6215 NPC37548
Remote Similarity 0.6209 NPC472102
Remote Similarity 0.6209 NPC309531
Remote Similarity 0.6205 NPC128582
Remote Similarity 0.6205 NPC226662
Remote Similarity 0.6202 NPC54744
Remote Similarity 0.62 NPC474430
Remote Similarity 0.6199 NPC125746
Remote Similarity 0.6196 NPC471130
Remote Similarity 0.6185 NPC238499
Remote Similarity 0.618 NPC243756
Remote Similarity 0.6176 NPC325599
Remote Similarity 0.6158 NPC215795
Remote Similarity 0.6158 NPC176199
Remote Similarity 0.6154 NPC206819
Remote Similarity 0.6154 NPC153980
Remote Similarity 0.6154 NPC471122
Remote Similarity 0.6154 NPC300238
Remote Similarity 0.6154 NPC475990
Remote Similarity 0.6154 NPC318065
Remote Similarity 0.6154 NPC6865
Remote Similarity 0.615 NPC473640
Remote Similarity 0.615 NPC171317
Remote Similarity 0.6145 NPC469975
Remote Similarity 0.614 NPC287358
Remote Similarity 0.6134 NPC17273
Remote Similarity 0.6134 NPC135601
Remote Similarity 0.6134 NPC141612
Remote Similarity 0.6131 NPC53044
Remote Similarity 0.6127 NPC471574
Remote Similarity 0.6124 NPC124005
Remote Similarity 0.6121 NPC155444
Remote Similarity 0.6119 NPC100321
Remote Similarity 0.6119 NPC293917
Remote Similarity 0.6115 NPC187036
Remote Similarity 0.6114 NPC15384
Remote Similarity 0.6114 NPC165495
Remote Similarity 0.6114 NPC244425
Remote Similarity 0.6108 NPC471124
Remote Similarity 0.6106 NPC72956
Remote Similarity 0.6102 NPC254798
Remote Similarity 0.6102 NPC469740
Remote Similarity 0.6098 NPC471191
Remote Similarity 0.6089 NPC475763
Remote Similarity 0.6089 NPC206592
Remote Similarity 0.6089 NPC33421
Remote Similarity 0.6087 NPC472117
Remote Similarity 0.6087 NPC16667
Remote Similarity 0.6087 NPC88970
Remote Similarity 0.6085 NPC475097
Remote Similarity 0.6082 NPC476341
Remote Similarity 0.608 NPC294693
Remote Similarity 0.608 NPC242556
Remote Similarity 0.6077 NPC471194
Remote Similarity 0.6077 NPC471193
Remote Similarity 0.6077 NPC476219
Remote Similarity 0.6077 NPC476297
Remote Similarity 0.6077 NPC470507
Remote Similarity 0.6066 NPC470731
Remote Similarity 0.6066 NPC470732
Remote Similarity 0.6066 NPC36495
Remote Similarity 0.6064 NPC6982
Remote Similarity 0.6061 NPC474926
Remote Similarity 0.6059 NPC475506
Remote Similarity 0.6059 NPC141050
Remote Similarity 0.6056 NPC473002
Remote Similarity 0.6054 NPC113056
Remote Similarity 0.6054 NPC478182
Remote Similarity 0.6054 NPC138293
Remote Similarity 0.6053 NPC275467
Remote Similarity 0.6051 NPC476527
Remote Similarity 0.6048 NPC471663
Remote Similarity 0.6045 NPC469735
Remote Similarity 0.6044 NPC285469
Remote Similarity 0.6044 NPC51054
Remote Similarity 0.6043 NPC63047
Remote Similarity 0.6043 NPC475248

Drug Structure

External Identifiers

TTD   DCL001076
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   49830590
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  474.20
ALogP  -2.7522
MLogP  2.78
XLogP  2.83
HDA  8
HBD  3
Rotatable Bonds  12
TPSA  101.68
RO5 Violation  0