Drug Information

Drug ID:  NPD3691
Drug Name:  Amiselimod
Molecular Formula:  C19H30F3NO3
Canonical SMILES:  CCCCCCCOc1ccc(cc1C(F)(F)F)CCC(CO)(CO)N
Standard InCHI:  InChI=1S/C19H30F3NO3/c1-2-3-4-5-6-11-26-17-8-7-15(12-16(17)19(20,21)22)9-10-18(23,13-24)14-25/h7-8,12,24-25H,2-6,9-11,13-14,23H2,1H3
Standard InCHIKey:  JVCPIJKPAKAIIP-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD3691

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 0.8151 NPC470393
Intermediate Similarity 0.8067 NPC38079
Intermediate Similarity 0.8067 NPC108875
Intermediate Similarity 0.8065 NPC26524
Intermediate Similarity 0.7939 NPC328267
Intermediate Similarity 0.7857 NPC161696
Intermediate Similarity 0.7833 NPC192596
Intermediate Similarity 0.782 NPC81641
Intermediate Similarity 0.7778 NPC35344
Intermediate Similarity 0.7778 NPC141003
Intermediate Similarity 0.775 NPC51633
Intermediate Similarity 0.7742 NPC474272
Intermediate Similarity 0.7731 NPC100870
Intermediate Similarity 0.7727 NPC150026
Intermediate Similarity 0.7724 NPC194034
Intermediate Similarity 0.7692 NPC32152
Intermediate Similarity 0.7687 NPC320242
Intermediate Similarity 0.7687 NPC141739
Intermediate Similarity 0.7687 NPC136112
Intermediate Similarity 0.7661 NPC97811
Intermediate Similarity 0.7647 NPC274717
Intermediate Similarity 0.7634 NPC232295
Intermediate Similarity 0.7634 NPC474131
Intermediate Similarity 0.763 NPC276212
Intermediate Similarity 0.7615 NPC283616
Intermediate Similarity 0.7612 NPC86502
Intermediate Similarity 0.7612 NPC197351
Intermediate Similarity 0.7612 NPC106914
Intermediate Similarity 0.7612 NPC246648
Intermediate Similarity 0.7612 NPC134195
Intermediate Similarity 0.7581 NPC186469
Intermediate Similarity 0.7561 NPC8302
Intermediate Similarity 0.7561 NPC42383
Intermediate Similarity 0.7556 NPC17809
Intermediate Similarity 0.7556 NPC103420
Intermediate Similarity 0.7556 NPC285040
Intermediate Similarity 0.7556 NPC102540
Intermediate Similarity 0.7556 NPC188022
Intermediate Similarity 0.754 NPC46844
Intermediate Similarity 0.7538 NPC142042
Intermediate Similarity 0.7519 NPC473718
Intermediate Similarity 0.7518 NPC53986
Intermediate Similarity 0.7518 NPC38664
Intermediate Similarity 0.75 NPC113457
Intermediate Similarity 0.75 NPC321133
Intermediate Similarity 0.75 NPC263835
Intermediate Similarity 0.7482 NPC97870
Intermediate Similarity 0.7482 NPC307123
Intermediate Similarity 0.7482 NPC103799
Intermediate Similarity 0.7482 NPC247018
Intermediate Similarity 0.7481 NPC131118
Intermediate Similarity 0.7464 NPC134360
Intermediate Similarity 0.7464 NPC93962
Intermediate Similarity 0.7463 NPC46586
Intermediate Similarity 0.7463 NPC188997
Intermediate Similarity 0.7463 NPC36016
Intermediate Similarity 0.7463 NPC152946
Intermediate Similarity 0.7463 NPC204535
Intermediate Similarity 0.7463 NPC100099
Intermediate Similarity 0.7462 NPC69539
Intermediate Similarity 0.7445 NPC149796
Intermediate Similarity 0.7445 NPC473993
Intermediate Similarity 0.7444 NPC131868
Intermediate Similarity 0.7438 NPC128723
Intermediate Similarity 0.7438 NPC471576
Intermediate Similarity 0.7429 NPC230219
Intermediate Similarity 0.7426 NPC4286
Intermediate Similarity 0.7426 NPC76119
Intermediate Similarity 0.7422 NPC165646
Intermediate Similarity 0.7422 NPC199462
Intermediate Similarity 0.7419 NPC473855
Intermediate Similarity 0.7407 NPC76465
Intermediate Similarity 0.7407 NPC474130
Intermediate Similarity 0.7407 NPC38761
Intermediate Similarity 0.7407 NPC261992
Intermediate Similarity 0.7405 NPC238176
Intermediate Similarity 0.7405 NPC187993
Intermediate Similarity 0.7405 NPC183154
Intermediate Similarity 0.7405 NPC263754
Intermediate Similarity 0.7402 NPC473809
Intermediate Similarity 0.7402 NPC137685
Intermediate Similarity 0.7398 NPC305205
Intermediate Similarity 0.7388 NPC476633
Intermediate Similarity 0.7388 NPC251259
Intermediate Similarity 0.7388 NPC54972
Intermediate Similarity 0.7381 NPC201959
Intermediate Similarity 0.7381 NPC241549
Intermediate Similarity 0.7381 NPC75440
Intermediate Similarity 0.7376 NPC31849
Intermediate Similarity 0.7376 NPC26394
Intermediate Similarity 0.7372 NPC50315
Intermediate Similarity 0.7372 NPC283049
Intermediate Similarity 0.7372 NPC26879
Intermediate Similarity 0.7372 NPC230479
Intermediate Similarity 0.7364 NPC90903
Intermediate Similarity 0.736 NPC326801
Intermediate Similarity 0.736 NPC92623
Intermediate Similarity 0.736 NPC135464
Intermediate Similarity 0.7357 NPC129106
Intermediate Similarity 0.7357 NPC118114
Intermediate Similarity 0.7357 NPC470392
Intermediate Similarity 0.7357 NPC293203
Intermediate Similarity 0.7357 NPC118683
Intermediate Similarity 0.7357 NPC12875
Intermediate Similarity 0.7357 NPC244888
Intermediate Similarity 0.7357 NPC280653
Intermediate Similarity 0.7357 NPC300875
Intermediate Similarity 0.7357 NPC129784
Intermediate Similarity 0.7357 NPC268917
Intermediate Similarity 0.7357 NPC206224
Intermediate Similarity 0.7357 NPC236014
Intermediate Similarity 0.7357 NPC164804
Intermediate Similarity 0.7357 NPC207892
Intermediate Similarity 0.7357 NPC17343
Intermediate Similarity 0.7357 NPC228369
Intermediate Similarity 0.7357 NPC150011
Intermediate Similarity 0.7357 NPC211413
Intermediate Similarity 0.7357 NPC476166
Intermediate Similarity 0.7357 NPC68205
Intermediate Similarity 0.7357 NPC164574
Intermediate Similarity 0.7357 NPC196765
Intermediate Similarity 0.7355 NPC95755
Intermediate Similarity 0.7353 NPC95733
Intermediate Similarity 0.7353 NPC62101
Intermediate Similarity 0.7348 NPC474214
Intermediate Similarity 0.7344 NPC55300
Intermediate Similarity 0.7344 NPC21890
Intermediate Similarity 0.7343 NPC318591
Intermediate Similarity 0.7343 NPC231163
Intermediate Similarity 0.7338 NPC939
Intermediate Similarity 0.7328 NPC85292
Intermediate Similarity 0.7328 NPC54507
Intermediate Similarity 0.7328 NPC229147
Intermediate Similarity 0.7313 NPC129176
Intermediate Similarity 0.7313 NPC318357
Intermediate Similarity 0.731 NPC204546
Intermediate Similarity 0.7308 NPC235250
Intermediate Similarity 0.7305 NPC18842
Intermediate Similarity 0.7305 NPC13005
Intermediate Similarity 0.7302 NPC251306
Intermediate Similarity 0.7302 NPC233320
Intermediate Similarity 0.7299 NPC131397
Intermediate Similarity 0.7299 NPC476254
Intermediate Similarity 0.7299 NPC29477
Intermediate Similarity 0.7293 NPC163036
Intermediate Similarity 0.7293 NPC59561
Intermediate Similarity 0.7293 NPC43275
Intermediate Similarity 0.7293 NPC311595
Intermediate Similarity 0.7293 NPC24474
Intermediate Similarity 0.7293 NPC474320
Intermediate Similarity 0.7293 NPC295259
Intermediate Similarity 0.7293 NPC172253
Intermediate Similarity 0.7287 NPC98372
Intermediate Similarity 0.7287 NPC474920
Intermediate Similarity 0.7286 NPC329595
Intermediate Similarity 0.7286 NPC470225
Intermediate Similarity 0.7286 NPC27187
Intermediate Similarity 0.7286 NPC249425
Intermediate Similarity 0.7286 NPC326599
Intermediate Similarity 0.728 NPC233396
Intermediate Similarity 0.728 NPC154899
Intermediate Similarity 0.7279 NPC13020
Intermediate Similarity 0.7279 NPC140359
Intermediate Similarity 0.7279 NPC474160
Intermediate Similarity 0.7273 NPC120075
Intermediate Similarity 0.7273 NPC164386
Intermediate Similarity 0.7266 NPC283079
Intermediate Similarity 0.7266 NPC185066
Intermediate Similarity 0.7259 NPC193364
Intermediate Similarity 0.7259 NPC127389
Intermediate Similarity 0.7259 NPC211992
Intermediate Similarity 0.7259 NPC290451
Intermediate Similarity 0.7259 NPC212965
Intermediate Similarity 0.7254 NPC77196
Intermediate Similarity 0.7254 NPC92805
Intermediate Similarity 0.7254 NPC85435
Intermediate Similarity 0.7252 NPC301321
Intermediate Similarity 0.7252 NPC464
Intermediate Similarity 0.7252 NPC185541
Intermediate Similarity 0.7239 NPC258979
Intermediate Similarity 0.7239 NPC93398
Intermediate Similarity 0.7239 NPC8283
Intermediate Similarity 0.7239 NPC193193
Intermediate Similarity 0.7234 NPC181497
Intermediate Similarity 0.7234 NPC271945
Intermediate Similarity 0.7227 NPC321956
Intermediate Similarity 0.7226 NPC293701
Intermediate Similarity 0.7226 NPC114901
Intermediate Similarity 0.7226 NPC276962
Intermediate Similarity 0.7226 NPC159132
Intermediate Similarity 0.7226 NPC48990
Intermediate Similarity 0.7226 NPC147896
Intermediate Similarity 0.7226 NPC190086
Intermediate Similarity 0.7222 NPC38099
Intermediate Similarity 0.7222 NPC54743
Intermediate Similarity 0.7222 NPC177160
Intermediate Similarity 0.7222 NPC10737
Intermediate Similarity 0.7222 NPC156502
Intermediate Similarity 0.7222 NPC209985
Intermediate Similarity 0.7222 NPC263367

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  377.22
ALogP  -2.0473
MLogP  2.78
XLogP  4.976
HDA  3
HBD  3
Rotatable Bonds  20
TPSA  75.71
RO5 Violation  1