Drug Information

Drug ID:  NPD2880
Drug Name:  fabesetron
Molecular Formula:  C18H19N3O
Canonical SMILES:  Cc1nc[nH]c1C[C@H]1CCc2n(C1=O)c1ccccc1c2C
Standard InCHI:  InChI=1S/C18H19N3O/c1-11-14-5-3-4-6-17(14)21-16(11)8-7-13(18(21)22)9-15-12(2)19-10-20-15/h3-6,10,13H,7-9H2,1-2H3,(H,19,20)/t13-/m1/s1
Standard InCHIKey:  AEKQMJRJRAHOAP-CYBMUJFWSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2880

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 0.8265 NPC116555
Intermediate Similarity 0.7989 NPC470203
Intermediate Similarity 0.7979 NPC308931
Intermediate Similarity 0.7979 NPC99939
Intermediate Similarity 0.7978 NPC161861
Intermediate Similarity 0.7957 NPC16659
Intermediate Similarity 0.7956 NPC56233
Intermediate Similarity 0.7941 NPC267811
Intermediate Similarity 0.7933 NPC470204
Intermediate Similarity 0.7903 NPC265710
Intermediate Similarity 0.7867 NPC69843
Intermediate Similarity 0.7849 NPC473380
Intermediate Similarity 0.7849 NPC240088
Intermediate Similarity 0.7845 NPC21174
Intermediate Similarity 0.7845 NPC271797
Intermediate Similarity 0.7794 NPC282247
Intermediate Similarity 0.7789 NPC317701
Intermediate Similarity 0.775 NPC473376
Intermediate Similarity 0.7742 NPC317054
Intermediate Similarity 0.7716 NPC474389
Intermediate Similarity 0.7709 NPC476219
Intermediate Similarity 0.7709 NPC476297
Intermediate Similarity 0.7684 NPC470205
Intermediate Similarity 0.7656 NPC141612
Intermediate Similarity 0.7656 NPC135601
Intermediate Similarity 0.7656 NPC17273
Intermediate Similarity 0.7644 NPC228835
Intermediate Similarity 0.7637 NPC122141
Intermediate Similarity 0.7635 NPC71238
Intermediate Similarity 0.7629 NPC324091
Intermediate Similarity 0.7619 NPC11126
Intermediate Similarity 0.7617 NPC17059
Intermediate Similarity 0.7614 NPC470440
Intermediate Similarity 0.7602 NPC326422
Intermediate Similarity 0.759 NPC476460
Intermediate Similarity 0.7584 NPC321911
Intermediate Similarity 0.7582 NPC300238
Intermediate Similarity 0.7579 NPC91179
Intermediate Similarity 0.7565 NPC62749
Intermediate Similarity 0.7554 NPC478182
Intermediate Similarity 0.7552 NPC21429
Intermediate Similarity 0.7539 NPC191415
Intermediate Similarity 0.7528 NPC469811
Intermediate Similarity 0.7528 NPC201380
Intermediate Similarity 0.7528 NPC179787
Intermediate Similarity 0.7524 NPC54981
Intermediate Similarity 0.7514 NPC204141
Intermediate Similarity 0.7513 NPC151635
Intermediate Similarity 0.7513 NPC133003
Intermediate Similarity 0.7511 NPC295452
Intermediate Similarity 0.7511 NPC171393
Intermediate Similarity 0.75 NPC194881
Intermediate Similarity 0.7472 NPC63545
Intermediate Similarity 0.7465 NPC267078
Intermediate Similarity 0.7465 NPC935
Intermediate Similarity 0.7464 NPC470732
Intermediate Similarity 0.7464 NPC470731
Intermediate Similarity 0.7459 NPC325903
Intermediate Similarity 0.7459 NPC317105
Intermediate Similarity 0.7459 NPC478184
Intermediate Similarity 0.7452 NPC54744
Intermediate Similarity 0.7448 NPC307191
Intermediate Similarity 0.7444 NPC53947
Intermediate Similarity 0.7431 NPC474357
Intermediate Similarity 0.743 NPC114209
Intermediate Similarity 0.7421 NPC280852
Intermediate Similarity 0.7419 NPC470323
Intermediate Similarity 0.7413 NPC153123
Intermediate Similarity 0.7413 NPC474318
Intermediate Similarity 0.7413 NPC475914
Intermediate Similarity 0.7413 NPC201266
Intermediate Similarity 0.7413 NPC220797
Intermediate Similarity 0.7413 NPC268744
Intermediate Similarity 0.7409 NPC102755
Intermediate Similarity 0.7391 NPC293487
Intermediate Similarity 0.7386 NPC115611
Intermediate Similarity 0.7385 NPC94752
Intermediate Similarity 0.7376 NPC166209
Intermediate Similarity 0.7376 NPC13456
Intermediate Similarity 0.7376 NPC77241
Intermediate Similarity 0.7376 NPC269203
Intermediate Similarity 0.7337 NPC188821
Intermediate Similarity 0.7337 NPC236711
Intermediate Similarity 0.7337 NPC474180
Intermediate Similarity 0.7327 NPC156003
Intermediate Similarity 0.7312 NPC225018
Intermediate Similarity 0.731 NPC213629
Intermediate Similarity 0.7297 NPC92796
Intermediate Similarity 0.7297 NPC135141
Intermediate Similarity 0.7292 NPC284775
Intermediate Similarity 0.7287 NPC478183
Intermediate Similarity 0.7287 NPC49217
Intermediate Similarity 0.7282 NPC477003
Intermediate Similarity 0.7278 NPC478186
Intermediate Similarity 0.7278 NPC288838
Intermediate Similarity 0.7273 NPC320968
Intermediate Similarity 0.7264 NPC79356
Intermediate Similarity 0.7264 NPC102592
Intermediate Similarity 0.7255 NPC469308
Intermediate Similarity 0.725 NPC304203
Intermediate Similarity 0.7246 NPC54420
Intermediate Similarity 0.7245 NPC476341
Intermediate Similarity 0.7228 NPC227582
Intermediate Similarity 0.7222 NPC321708
Intermediate Similarity 0.7219 NPC478185
Intermediate Similarity 0.7216 NPC88110
Intermediate Similarity 0.7214 NPC294693
Intermediate Similarity 0.7211 NPC91895
Intermediate Similarity 0.7204 NPC221786
Intermediate Similarity 0.7204 NPC475990
Intermediate Similarity 0.7204 NPC474880
Intermediate Similarity 0.72 NPC198988
Intermediate Similarity 0.7194 NPC108011
Intermediate Similarity 0.7192 NPC171317
Intermediate Similarity 0.7192 NPC131887
Intermediate Similarity 0.7182 NPC143872
Intermediate Similarity 0.7177 NPC162860
Intermediate Similarity 0.7176 NPC312942
Intermediate Similarity 0.7176 NPC327095
Intermediate Similarity 0.7174 NPC200214
Intermediate Similarity 0.7166 NPC229173
Intermediate Similarity 0.7159 NPC325252
Intermediate Similarity 0.7157 NPC237414
Intermediate Similarity 0.7157 NPC74413
Intermediate Similarity 0.7151 NPC216643
Intermediate Similarity 0.715 NPC474958
Intermediate Similarity 0.7143 NPC40455
Intermediate Similarity 0.7143 NPC470111
Intermediate Similarity 0.7136 NPC476073
Intermediate Similarity 0.7135 NPC73767
Intermediate Similarity 0.7128 NPC469896
Intermediate Similarity 0.7127 NPC314372
Intermediate Similarity 0.7123 NPC221100
Intermediate Similarity 0.7123 NPC234078
Intermediate Similarity 0.7122 NPC252338
Intermediate Similarity 0.712 NPC32534
Intermediate Similarity 0.712 NPC470233
Intermediate Similarity 0.7113 NPC14113
Intermediate Similarity 0.7113 NPC84827
Intermediate Similarity 0.7113 NPC145885
Intermediate Similarity 0.7111 NPC190296
Intermediate Similarity 0.711 NPC19170
Intermediate Similarity 0.7103 NPC238945
Intermediate Similarity 0.7095 NPC469779
Intermediate Similarity 0.7095 NPC469761
Intermediate Similarity 0.7095 NPC469768
Intermediate Similarity 0.7095 NPC478158
Intermediate Similarity 0.7095 NPC469783
Intermediate Similarity 0.7095 NPC469780
Intermediate Similarity 0.7095 NPC59084
Intermediate Similarity 0.7095 NPC469784
Intermediate Similarity 0.7095 NPC469767
Intermediate Similarity 0.7083 NPC474195
Intermediate Similarity 0.7083 NPC82331
Intermediate Similarity 0.7077 NPC219336
Intermediate Similarity 0.7077 NPC213468
Intermediate Similarity 0.7077 NPC248462
Intermediate Similarity 0.7075 NPC153980
Intermediate Similarity 0.7075 NPC6865
Intermediate Similarity 0.7073 NPC293917
Intermediate Similarity 0.707 NPC475736
Intermediate Similarity 0.7065 NPC24678
Intermediate Similarity 0.7065 NPC105818
Intermediate Similarity 0.7064 NPC476817
Intermediate Similarity 0.7059 NPC167710
Intermediate Similarity 0.7059 NPC470730
Intermediate Similarity 0.7059 NPC470729
Intermediate Similarity 0.7059 NPC477176
Intermediate Similarity 0.7059 NPC477175
Intermediate Similarity 0.7056 NPC473868
Intermediate Similarity 0.7056 NPC469766
Intermediate Similarity 0.7056 NPC63157
Intermediate Similarity 0.7053 NPC260900
Intermediate Similarity 0.705 NPC111602
Intermediate Similarity 0.705 NPC63199
Intermediate Similarity 0.705 NPC102338
Intermediate Similarity 0.705 NPC196251
Intermediate Similarity 0.705 NPC175474
Intermediate Similarity 0.7047 NPC252572
Intermediate Similarity 0.7039 NPC88097
Intermediate Similarity 0.7039 NPC110126
Intermediate Similarity 0.7035 NPC476527
Intermediate Similarity 0.7032 NPC474196
Intermediate Similarity 0.7031 NPC471943
Intermediate Similarity 0.7028 NPC72956
Intermediate Similarity 0.7027 NPC477177
Intermediate Similarity 0.7027 NPC474877
Intermediate Similarity 0.7027 NPC475969
Intermediate Similarity 0.7027 NPC475859
Intermediate Similarity 0.7026 NPC183662
Intermediate Similarity 0.7026 NPC64436
Intermediate Similarity 0.7026 NPC15573
Intermediate Similarity 0.7026 NPC217372
Intermediate Similarity 0.7024 NPC67288
Intermediate Similarity 0.7022 NPC84911
Intermediate Similarity 0.7021 NPC74619
Intermediate Similarity 0.7021 NPC56765
Intermediate Similarity 0.702 NPC472119
Intermediate Similarity 0.7015 NPC472112
Intermediate Similarity 0.7014 NPC297862

Drug Structure

External Identifiers

TTD   DIB010695
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  293.15
ALogP  0.4552
MLogP  3
XLogP  3.48
HDA  4
HBD  1
Rotatable Bonds  4
TPSA  50.68
RO5 Violation  0