Drug Information

Drug ID:  NPD5809
Drug Name:  Setipiprant
Molecular Formula:  C24H19FN2O3
Canonical SMILES:  Fc1ccc2c(c1)c1CN(CCc1n2CC(=O)O)C(=O)c1cccc2c1cccc2
Standard InCHI:  InChI=1S/C24H19FN2O3/c25-16-8-9-21-19(12-16)20-13-26(11-10-22(20)27(21)14-23(28)29)24(30)18-7-3-5-15-4-1-2-6-17(15)18/h1-9,12H,10-11,13-14H2,(H,28,29)
Standard InCHIKey:  IHAXLPDVOWLUOS-UHFFFAOYSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD5809

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 0.7978 NPC133003
Intermediate Similarity 0.7967 NPC470205
Intermediate Similarity 0.7742 NPC141612
Intermediate Similarity 0.7742 NPC17273
Intermediate Similarity 0.7742 NPC135601
Intermediate Similarity 0.773 NPC21429
Intermediate Similarity 0.7713 NPC324091
Intermediate Similarity 0.765 NPC157583
Intermediate Similarity 0.7604 NPC472116
Intermediate Similarity 0.7584 NPC194881
Intermediate Similarity 0.7581 NPC143533
Intermediate Similarity 0.7581 NPC159125
Intermediate Similarity 0.7556 NPC114637
Intermediate Similarity 0.7554 NPC237188
Intermediate Similarity 0.7526 NPC474916
Intermediate Similarity 0.75 NPC471944
Intermediate Similarity 0.7487 NPC476460
Intermediate Similarity 0.7486 NPC161861
Intermediate Similarity 0.7486 NPC478185
Intermediate Similarity 0.7474 NPC473666
Intermediate Similarity 0.7473 NPC471943
Intermediate Similarity 0.7471 NPC238499
Intermediate Similarity 0.7459 NPC14325
Intermediate Similarity 0.7459 NPC28848
Intermediate Similarity 0.7447 NPC477003
Intermediate Similarity 0.7444 NPC478182
Intermediate Similarity 0.7443 NPC281094
Intermediate Similarity 0.7382 NPC255909
Intermediate Similarity 0.7374 NPC293487
Intermediate Similarity 0.7374 NPC57398
Intermediate Similarity 0.7368 NPC478077
Intermediate Similarity 0.7363 NPC56233
Intermediate Similarity 0.7356 NPC478186
Intermediate Similarity 0.7354 NPC470003
Intermediate Similarity 0.7351 NPC469938
Intermediate Similarity 0.7337 NPC317701
Intermediate Similarity 0.7333 NPC102592
Intermediate Similarity 0.7333 NPC322644
Intermediate Similarity 0.7333 NPC79356
Intermediate Similarity 0.7326 NPC11126
Intermediate Similarity 0.7326 NPC248462
Intermediate Similarity 0.7304 NPC471194
Intermediate Similarity 0.7304 NPC471193
Intermediate Similarity 0.7302 NPC117027
Intermediate Similarity 0.7297 NPC477976
Intermediate Similarity 0.7287 NPC91179
Intermediate Similarity 0.7282 NPC289299
Intermediate Similarity 0.7282 NPC57994
Intermediate Similarity 0.7277 NPC94752
Intermediate Similarity 0.7273 NPC15573
Intermediate Similarity 0.7273 NPC217372
Intermediate Similarity 0.7273 NPC284775
Intermediate Similarity 0.7273 NPC183662
Intermediate Similarity 0.7268 NPC471386
Intermediate Similarity 0.7268 NPC478183
Intermediate Similarity 0.7264 NPC471191
Intermediate Similarity 0.7263 NPC228835
Intermediate Similarity 0.7255 NPC72956
Intermediate Similarity 0.7253 NPC478184
Intermediate Similarity 0.7249 NPC113626
Intermediate Similarity 0.7247 NPC200743
Intermediate Similarity 0.7234 NPC219336
Intermediate Similarity 0.7231 NPC304203
Intermediate Similarity 0.7228 NPC70949
Intermediate Similarity 0.7222 NPC76982
Intermediate Similarity 0.722 NPC6865
Intermediate Similarity 0.722 NPC153980
Intermediate Similarity 0.7219 NPC151635
Intermediate Similarity 0.7216 NPC117244
Intermediate Similarity 0.7216 NPC129909
Intermediate Similarity 0.7216 NPC473763
Intermediate Similarity 0.7204 NPC252572
Intermediate Similarity 0.72 NPC470440
Intermediate Similarity 0.7196 NPC24864
Intermediate Similarity 0.7189 NPC32534
Intermediate Similarity 0.7188 NPC311858
Intermediate Similarity 0.7182 NPC80681
Intermediate Similarity 0.7181 NPC234987
Intermediate Similarity 0.7179 NPC47190
Intermediate Similarity 0.7166 NPC469529
Intermediate Similarity 0.715 NPC17059
Intermediate Similarity 0.715 NPC472323
Intermediate Similarity 0.7143 NPC81802
Intermediate Similarity 0.7143 NPC326422
Intermediate Similarity 0.7143 NPC269886
Intermediate Similarity 0.7143 NPC213468
Intermediate Similarity 0.7143 NPC472210
Intermediate Similarity 0.7143 NPC472295
Intermediate Similarity 0.7143 NPC12649
Intermediate Similarity 0.7143 NPC247735
Intermediate Similarity 0.7135 NPC308931
Intermediate Similarity 0.7135 NPC99939
Intermediate Similarity 0.7126 NPC277157
Intermediate Similarity 0.7119 NPC477974
Intermediate Similarity 0.7115 NPC471192
Intermediate Similarity 0.7113 NPC321708
Intermediate Similarity 0.711 NPC104483
Intermediate Similarity 0.7105 NPC469896
Intermediate Similarity 0.7105 NPC88110
Intermediate Similarity 0.7105 NPC15840
Intermediate Similarity 0.7104 NPC242116
Intermediate Similarity 0.7097 NPC65080
Intermediate Similarity 0.709 NPC14113
Intermediate Similarity 0.709 NPC64436
Intermediate Similarity 0.709 NPC84827
Intermediate Similarity 0.709 NPC145885
Intermediate Similarity 0.7085 NPC102008
Intermediate Similarity 0.7083 NPC472119
Intermediate Similarity 0.7083 NPC258480
Intermediate Similarity 0.7081 NPC470509
Intermediate Similarity 0.7077 NPC329858
Intermediate Similarity 0.7071 NPC245916
Intermediate Similarity 0.7068 NPC191415
Intermediate Similarity 0.7065 NPC21174
Intermediate Similarity 0.7065 NPC271797
Intermediate Similarity 0.7065 NPC271734
Intermediate Similarity 0.7065 NPC265100
Intermediate Similarity 0.7059 NPC6982
Intermediate Similarity 0.7053 NPC126709
Intermediate Similarity 0.7053 NPC248041
Intermediate Similarity 0.7053 NPC283219
Intermediate Similarity 0.7042 NPC476817
Intermediate Similarity 0.7037 NPC84347
Intermediate Similarity 0.7035 NPC141454
Intermediate Similarity 0.7035 NPC167710
Intermediate Similarity 0.7033 NPC322064
Intermediate Similarity 0.7033 NPC299594
Intermediate Similarity 0.7031 NPC102755
Intermediate Similarity 0.703 NPC328596
Intermediate Similarity 0.703 NPC328318
Intermediate Similarity 0.7027 NPC71132
Intermediate Similarity 0.7027 NPC115232
Intermediate Similarity 0.7026 NPC103119
Intermediate Similarity 0.7023 NPC476491
Intermediate Similarity 0.7016 NPC73994
Intermediate Similarity 0.701 NPC66210
Intermediate Similarity 0.7005 NPC216550
Intermediate Similarity 0.7005 NPC91895
Intermediate Similarity 0.7005 NPC472292
Intermediate Similarity 0.7 NPC50503
Intermediate Similarity 0.7 NPC477715
Intermediate Similarity 0.7 NPC472260
Remote Similarity 0.699 NPC314333
Remote Similarity 0.6989 NPC20144
Remote Similarity 0.6986 NPC477979
Remote Similarity 0.6986 NPC478157
Remote Similarity 0.6985 NPC128244
Remote Similarity 0.6985 NPC472293
Remote Similarity 0.6984 NPC203468
Remote Similarity 0.6984 NPC110500
Remote Similarity 0.6984 NPC149155
Remote Similarity 0.6976 NPC243850
Remote Similarity 0.6971 NPC75634
Remote Similarity 0.6971 NPC318299
Remote Similarity 0.6967 NPC477714
Remote Similarity 0.6967 NPC281049
Remote Similarity 0.6965 NPC81535
Remote Similarity 0.6965 NPC477004
Remote Similarity 0.6965 NPC192674
Remote Similarity 0.6961 NPC327592
Remote Similarity 0.6954 NPC472097
Remote Similarity 0.6947 NPC267885
Remote Similarity 0.6943 NPC243058
Remote Similarity 0.6942 NPC470280
Remote Similarity 0.694 NPC477887
Remote Similarity 0.6939 NPC111602
Remote Similarity 0.6939 NPC175474
Remote Similarity 0.6939 NPC102338
Remote Similarity 0.6939 NPC196251
Remote Similarity 0.6939 NPC61435
Remote Similarity 0.6939 NPC63199
Remote Similarity 0.6938 NPC317752
Remote Similarity 0.6937 NPC472207
Remote Similarity 0.6935 NPC294693
Remote Similarity 0.6931 NPC79129
Remote Similarity 0.6931 NPC313985
Remote Similarity 0.6931 NPC81654
Remote Similarity 0.6931 NPC195461
Remote Similarity 0.6931 NPC249150
Remote Similarity 0.6931 NPC49196
Remote Similarity 0.6927 NPC317373
Remote Similarity 0.6923 NPC82370
Remote Similarity 0.6915 NPC34837
Remote Similarity 0.6912 NPC56109
Remote Similarity 0.6912 NPC191382
Remote Similarity 0.6908 NPC478158
Remote Similarity 0.6906 NPC217021
Remote Similarity 0.6906 NPC470679
Remote Similarity 0.6898 NPC41717
Remote Similarity 0.6897 NPC314102
Remote Similarity 0.6897 NPC65408
Remote Similarity 0.6897 NPC251722
Remote Similarity 0.6895 NPC293216
Remote Similarity 0.6884 NPC229893
Remote Similarity 0.6881 NPC472296
Remote Similarity 0.6881 NPC472297
Remote Similarity 0.6872 NPC472107
Remote Similarity 0.6872 NPC79062
Remote Similarity 0.6872 NPC470731
Remote Similarity 0.6862 NPC78020

Drug Structure

External Identifiers

TTD   DNCL002024
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   49843471
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  402.14
ALogP  -0.8483
MLogP  3.44
XLogP  5.994
HDA  5
HBD  1
Rotatable Bonds  6
TPSA  62.54
RO5 Violation  1