Drug Information

Drug ID:  NPD2803
Drug Name:  MSC-204
Molecular Formula:  C18H17BrFN3O3
Canonical SMILES:  CCC(=O)c1ccc(c(c1O)C1CC1N=C(Nc1ccc(cn1)Br)O)F
Standard InCHI:  InChI=1S/C18H17BrFN3O3/c1-2-14(24)10-4-5-12(20)16(17(10)25)11-7-13(11)22-18(26)23-15-6-3-9(19)8-21-15/h3-6,8,11,13,25H,2,7H2,1H3,(H2,21,22,23,26)
Standard InCHIKey:  VRAJWAGCJIXJHQ-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2803

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 0.7196 NPC56170
Intermediate Similarity 0.7004 NPC200553
Intermediate Similarity 0.7004 NPC279189
Remote Similarity 0.6972 NPC146724
Remote Similarity 0.6946 NPC174489
Remote Similarity 0.6946 NPC97902
Remote Similarity 0.6917 NPC162002
Remote Similarity 0.6916 NPC309845
Remote Similarity 0.6909 NPC78767
Remote Similarity 0.6909 NPC473814
Remote Similarity 0.6893 NPC471178
Remote Similarity 0.6888 NPC26641
Remote Similarity 0.6878 NPC124542
Remote Similarity 0.6878 NPC471177
Remote Similarity 0.6878 NPC59779
Remote Similarity 0.6869 NPC285923
Remote Similarity 0.6834 NPC77101
Remote Similarity 0.6833 NPC74153
Remote Similarity 0.6833 NPC90229
Remote Similarity 0.6831 NPC37152
Remote Similarity 0.6818 NPC93390
Remote Similarity 0.6786 NPC155792
Remote Similarity 0.6783 NPC128084
Remote Similarity 0.6783 NPC471603
Remote Similarity 0.6763 NPC473057
Remote Similarity 0.6761 NPC164340
Remote Similarity 0.6738 NPC27041
Remote Similarity 0.6707 NPC171393
Remote Similarity 0.6707 NPC295452
Remote Similarity 0.6697 NPC473821
Remote Similarity 0.6697 NPC45850
Remote Similarity 0.6693 NPC74619
Remote Similarity 0.6693 NPC471536
Remote Similarity 0.6667 NPC44354
Remote Similarity 0.6653 NPC276657
Remote Similarity 0.6652 NPC80596
Remote Similarity 0.6651 NPC471997
Remote Similarity 0.6639 NPC130570
Remote Similarity 0.6639 NPC116622
Remote Similarity 0.6638 NPC219087
Remote Similarity 0.6624 NPC473317
Remote Similarity 0.6624 NPC62995
Remote Similarity 0.6623 NPC303951
Remote Similarity 0.661 NPC48317
Remote Similarity 0.6609 NPC171787
Remote Similarity 0.6595 NPC23294
Remote Similarity 0.6593 NPC315491
Remote Similarity 0.6593 NPC45459
Remote Similarity 0.6588 NPC63109
Remote Similarity 0.6581 NPC237740
Remote Similarity 0.6579 NPC98715
Remote Similarity 0.6568 NPC477609
Remote Similarity 0.6567 NPC110182
Remote Similarity 0.6565 NPC193238
Remote Similarity 0.6562 NPC242209
Remote Similarity 0.656 NPC207851
Remote Similarity 0.6543 NPC477112
Remote Similarity 0.6542 NPC125597
Remote Similarity 0.654 NPC41717
Remote Similarity 0.6538 NPC477610
Remote Similarity 0.653 NPC295158
Remote Similarity 0.6529 NPC156003
Remote Similarity 0.6525 NPC469727
Remote Similarity 0.6522 NPC82053
Remote Similarity 0.6522 NPC175602
Remote Similarity 0.652 NPC213308
Remote Similarity 0.6518 NPC195239
Remote Similarity 0.6518 NPC157828
Remote Similarity 0.6516 NPC207686
Remote Similarity 0.6516 NPC183805
Remote Similarity 0.6509 NPC61038
Remote Similarity 0.6502 NPC477166
Remote Similarity 0.6502 NPC304187
Remote Similarity 0.6498 NPC314270
Remote Similarity 0.6496 NPC151976
Remote Similarity 0.6496 NPC87856
Remote Similarity 0.6494 NPC46225
Remote Similarity 0.6494 NPC183777
Remote Similarity 0.6494 NPC225821
Remote Similarity 0.6489 NPC11445
Remote Similarity 0.6486 NPC83111
Remote Similarity 0.6485 NPC253314
Remote Similarity 0.6483 NPC74969
Remote Similarity 0.6483 NPC147983
Remote Similarity 0.6483 NPC177996
Remote Similarity 0.6481 NPC470020
Remote Similarity 0.648 NPC316224
Remote Similarity 0.6478 NPC472259
Remote Similarity 0.6471 NPC74360
Remote Similarity 0.6471 NPC278434
Remote Similarity 0.6468 NPC267965
Remote Similarity 0.6466 NPC86834
Remote Similarity 0.6466 NPC258062
Remote Similarity 0.6466 NPC210828
Remote Similarity 0.6466 NPC127677
Remote Similarity 0.6465 NPC303225
Remote Similarity 0.6465 NPC139763
Remote Similarity 0.6462 NPC108469
Remote Similarity 0.646 NPC156704
Remote Similarity 0.6459 NPC475746
Remote Similarity 0.6458 NPC220851
Remote Similarity 0.6455 NPC314002
Remote Similarity 0.6454 NPC208522
Remote Similarity 0.6453 NPC9894
Remote Similarity 0.6443 NPC91868
Remote Similarity 0.6443 NPC63971
Remote Similarity 0.6441 NPC472289
Remote Similarity 0.6438 NPC271862
Remote Similarity 0.6437 NPC477549
Remote Similarity 0.6435 NPC476419
Remote Similarity 0.6434 NPC216369
Remote Similarity 0.6429 NPC477167
Remote Similarity 0.6429 NPC99666
Remote Similarity 0.6429 NPC473342
Remote Similarity 0.6429 NPC264285
Remote Similarity 0.6429 NPC475736
Remote Similarity 0.6426 NPC207020
Remote Similarity 0.6426 NPC117980
Remote Similarity 0.6425 NPC171171
Remote Similarity 0.6422 NPC271792
Remote Similarity 0.6422 NPC270918
Remote Similarity 0.6422 NPC325705
Remote Similarity 0.6422 NPC243850
Remote Similarity 0.6422 NPC53344
Remote Similarity 0.6422 NPC52831
Remote Similarity 0.6416 NPC222018
Remote Similarity 0.6414 NPC204491
Remote Similarity 0.6414 NPC203614
Remote Similarity 0.6414 NPC132211
Remote Similarity 0.6409 NPC204717
Remote Similarity 0.6402 NPC168209
Remote Similarity 0.64 NPC267343
Remote Similarity 0.6398 NPC236668
Remote Similarity 0.6398 NPC207866
Remote Similarity 0.6397 NPC475635
Remote Similarity 0.6396 NPC206186
Remote Similarity 0.6395 NPC477111
Remote Similarity 0.6392 NPC181081
Remote Similarity 0.6391 NPC328318
Remote Similarity 0.6391 NPC328596
Remote Similarity 0.639 NPC210434
Remote Similarity 0.639 NPC175150
Remote Similarity 0.639 NPC243633
Remote Similarity 0.6379 NPC132631
Remote Similarity 0.6379 NPC103687
Remote Similarity 0.6379 NPC60006
Remote Similarity 0.6379 NPC476124
Remote Similarity 0.6379 NPC476121
Remote Similarity 0.6376 NPC470279
Remote Similarity 0.6375 NPC150239
Remote Similarity 0.6372 NPC202812
Remote Similarity 0.6371 NPC146976
Remote Similarity 0.6368 NPC97367
Remote Similarity 0.6364 NPC200836
Remote Similarity 0.6364 NPC220765
Remote Similarity 0.636 NPC469717
Remote Similarity 0.6356 NPC284888
Remote Similarity 0.6351 NPC194040
Remote Similarity 0.6345 NPC469928
Remote Similarity 0.6345 NPC3207
Remote Similarity 0.6345 NPC322064
Remote Similarity 0.6341 NPC14288
Remote Similarity 0.6339 NPC154339
Remote Similarity 0.6337 NPC245348
Remote Similarity 0.6337 NPC476818
Remote Similarity 0.6336 NPC475070
Remote Similarity 0.6333 NPC269270
Remote Similarity 0.6332 NPC237414
Remote Similarity 0.6327 NPC477607
Remote Similarity 0.6327 NPC477608
Remote Similarity 0.6327 NPC246381
Remote Similarity 0.6326 NPC164664
Remote Similarity 0.6323 NPC46580
Remote Similarity 0.6322 NPC478141
Remote Similarity 0.6316 NPC49547
Remote Similarity 0.6316 NPC262898
Remote Similarity 0.6311 NPC214142
Remote Similarity 0.6311 NPC470018
Remote Similarity 0.6311 NPC114974
Remote Similarity 0.6309 NPC317373
Remote Similarity 0.6307 NPC14686
Remote Similarity 0.6303 NPC113812
Remote Similarity 0.6301 NPC24019
Remote Similarity 0.63 NPC135950
Remote Similarity 0.6296 NPC322482
Remote Similarity 0.6296 NPC253810
Remote Similarity 0.6296 NPC105758
Remote Similarity 0.6296 NPC476688
Remote Similarity 0.6296 NPC476686
Remote Similarity 0.6293 NPC476098
Remote Similarity 0.6292 NPC247803
Remote Similarity 0.6289 NPC476516
Remote Similarity 0.6288 NPC474916
Remote Similarity 0.6287 NPC6865
Remote Similarity 0.6287 NPC473218
Remote Similarity 0.6287 NPC153980
Remote Similarity 0.6287 NPC470702
Remote Similarity 0.6286 NPC124920
Remote Similarity 0.6286 NPC74575
Remote Similarity 0.6286 NPC118559

Drug Structure

External Identifiers

TTD   DIB011455
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  421.04
ALogP  0.443
MLogP  2.56
XLogP  3.838
HDA  5
HBD  3
Rotatable Bonds  11
TPSA  94.81
RO5 Violation  0