Drug Information

Drug ID:  NPD3322
Drug Name:  Ro-3201195
Molecular Formula:  C19H18FN3O4
Canonical SMILES:  OC[C@@H](COc1cccc(c1)C(=O)c1cnn(c1N)c1ccc(cc1)F)O
Standard InCHI:  InChI=1S/C19H18FN3O4/c20-13-4-6-14(7-5-13)23-19(21)17(9-22-23)18(26)12-2-1-3-16(8-12)27-11-15(25)10-24/h1-9,15,24-25H,10-11,21H2/t15-/m0/s1
Standard InCHIKey:  IJDQETGUEUJVTB-HNNXBMFYSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD3322

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 0.7339 NPC62995
Remote Similarity 0.6996 NPC161801
Remote Similarity 0.6898 NPC157931
Remote Similarity 0.6898 NPC257851
Remote Similarity 0.6875 NPC51854
Remote Similarity 0.687 NPC246381
Remote Similarity 0.6867 NPC208898
Remote Similarity 0.6862 NPC146976
Remote Similarity 0.6846 NPC258048
Remote Similarity 0.6836 NPC9729
Remote Similarity 0.6835 NPC470020
Remote Similarity 0.6829 NPC74575
Remote Similarity 0.682 NPC236668
Remote Similarity 0.679 NPC276657
Remote Similarity 0.6787 NPC49547
Remote Similarity 0.6784 NPC208522
Remote Similarity 0.678 NPC193238
Remote Similarity 0.6778 NPC219087
Remote Similarity 0.6776 NPC322482
Remote Similarity 0.6765 NPC309845
Remote Similarity 0.674 NPC314222
Remote Similarity 0.674 NPC196449
Remote Similarity 0.6734 NPC471762
Remote Similarity 0.6707 NPC122436
Remote Similarity 0.6705 NPC53255
Remote Similarity 0.6705 NPC85879
Remote Similarity 0.6705 NPC326930
Remote Similarity 0.6705 NPC475301
Remote Similarity 0.6705 NPC478045
Remote Similarity 0.6681 NPC171787
Remote Similarity 0.6681 NPC476465
Remote Similarity 0.668 NPC74360
Remote Similarity 0.668 NPC266931
Remote Similarity 0.6679 NPC13603
Remote Similarity 0.6679 NPC328928
Remote Similarity 0.6667 NPC473833
Remote Similarity 0.6667 NPC475844
Remote Similarity 0.6667 NPC45190
Remote Similarity 0.6654 NPC101350
Remote Similarity 0.6653 NPC470018
Remote Similarity 0.6653 NPC54066
Remote Similarity 0.6653 NPC196718
Remote Similarity 0.6641 NPC270515
Remote Similarity 0.6639 NPC243850
Remote Similarity 0.6629 NPC216369
Remote Similarity 0.6627 NPC172222
Remote Similarity 0.6617 NPC471978
Remote Similarity 0.6615 NPC165964
Remote Similarity 0.6614 NPC477112
Remote Similarity 0.6614 NPC235685
Remote Similarity 0.6609 NPC90229
Remote Similarity 0.66 NPC66777
Remote Similarity 0.6599 NPC216612
Remote Similarity 0.6598 NPC27041
Remote Similarity 0.6598 NPC187501
Remote Similarity 0.6597 NPC472286
Remote Similarity 0.6597 NPC300156
Remote Similarity 0.6597 NPC472287
Remote Similarity 0.6591 NPC63109
Remote Similarity 0.6587 NPC102593
Remote Similarity 0.6585 NPC323969
Remote Similarity 0.6575 NPC477549
Remote Similarity 0.6571 NPC184408
Remote Similarity 0.6567 NPC251090
Remote Similarity 0.6564 NPC475533
Remote Similarity 0.6561 NPC329631
Remote Similarity 0.656 NPC478078
Remote Similarity 0.6559 NPC280799
Remote Similarity 0.6557 NPC288349
Remote Similarity 0.6556 NPC471304
Remote Similarity 0.6552 NPC307963
Remote Similarity 0.655 NPC316224
Remote Similarity 0.6549 NPC470022
Remote Similarity 0.6546 NPC471615
Remote Similarity 0.6543 NPC471979
Remote Similarity 0.6538 NPC475315
Remote Similarity 0.6538 NPC324619
Remote Similarity 0.6537 NPC148889
Remote Similarity 0.6537 NPC99891
Remote Similarity 0.6535 NPC253675
Remote Similarity 0.653 NPC132385
Remote Similarity 0.6529 NPC87413
Remote Similarity 0.6527 NPC67401
Remote Similarity 0.6525 NPC471013
Remote Similarity 0.6525 NPC180668
Remote Similarity 0.6525 NPC148896
Remote Similarity 0.6522 NPC475720
Remote Similarity 0.6522 NPC474192
Remote Similarity 0.652 NPC473506
Remote Similarity 0.6518 NPC225279
Remote Similarity 0.6518 NPC150239
Remote Similarity 0.6516 NPC16066
Remote Similarity 0.6515 NPC303374
Remote Similarity 0.6513 NPC63971
Remote Similarity 0.6513 NPC91868
Remote Similarity 0.6508 NPC24019
Remote Similarity 0.6506 NPC314633
Remote Similarity 0.6504 NPC74619
Remote Similarity 0.65 NPC321428
Remote Similarity 0.65 NPC107123
Remote Similarity 0.65 NPC88008
Remote Similarity 0.65 NPC183777
Remote Similarity 0.65 NPC249583
Remote Similarity 0.6498 NPC41501
Remote Similarity 0.6496 NPC22481
Remote Similarity 0.6496 NPC180504
Remote Similarity 0.6494 NPC471593
Remote Similarity 0.6492 NPC198503
Remote Similarity 0.6491 NPC472589
Remote Similarity 0.6489 NPC134637
Remote Similarity 0.6489 NPC10904
Remote Similarity 0.6488 NPC269367
Remote Similarity 0.6486 NPC15406
Remote Similarity 0.6486 NPC188400
Remote Similarity 0.6485 NPC210256
Remote Similarity 0.6484 NPC15801
Remote Similarity 0.6482 NPC160666
Remote Similarity 0.6482 NPC260434
Remote Similarity 0.6481 NPC279401
Remote Similarity 0.6481 NPC79293
Remote Similarity 0.648 NPC179287
Remote Similarity 0.648 NPC475498
Remote Similarity 0.648 NPC473850
Remote Similarity 0.648 NPC475137
Remote Similarity 0.648 NPC125597
Remote Similarity 0.6478 NPC48317
Remote Similarity 0.6478 NPC308906
Remote Similarity 0.6477 NPC471015
Remote Similarity 0.6477 NPC472588
Remote Similarity 0.6475 NPC39500
Remote Similarity 0.6473 NPC119134
Remote Similarity 0.6473 NPC210296
Remote Similarity 0.6468 NPC471977
Remote Similarity 0.6468 NPC475644
Remote Similarity 0.6468 NPC471190
Remote Similarity 0.6468 NPC274640
Remote Similarity 0.6468 NPC470486
Remote Similarity 0.6466 NPC210434
Remote Similarity 0.6463 NPC295158
Remote Similarity 0.6462 NPC78609
Remote Similarity 0.6461 NPC220337
Remote Similarity 0.6457 NPC30456
Remote Similarity 0.6457 NPC471004
Remote Similarity 0.6457 NPC207686
Remote Similarity 0.6452 NPC174760
Remote Similarity 0.6448 NPC124300
Remote Similarity 0.6446 NPC472752
Remote Similarity 0.6445 NPC473187
Remote Similarity 0.6444 NPC475774
Remote Similarity 0.6443 NPC278525
Remote Similarity 0.6442 NPC478006
Remote Similarity 0.6441 NPC472284
Remote Similarity 0.6441 NPC127085
Remote Similarity 0.644 NPC250807
Remote Similarity 0.644 NPC57797
Remote Similarity 0.644 NPC76565
Remote Similarity 0.6437 NPC247803
Remote Similarity 0.6434 NPC110182
Remote Similarity 0.6432 NPC4687
Remote Similarity 0.6429 NPC476110
Remote Similarity 0.6429 NPC475631
Remote Similarity 0.6429 NPC475600
Remote Similarity 0.6429 NPC87152
Remote Similarity 0.6429 NPC228377
Remote Similarity 0.6429 NPC328186
Remote Similarity 0.6429 NPC122968
Remote Similarity 0.6429 NPC477787
Remote Similarity 0.6426 NPC473317
Remote Similarity 0.6426 NPC194967
Remote Similarity 0.6423 NPC291609
Remote Similarity 0.6422 NPC76748
Remote Similarity 0.6421 NPC227824
Remote Similarity 0.642 NPC189903
Remote Similarity 0.642 NPC182907
Remote Similarity 0.642 NPC6786
Remote Similarity 0.6417 NPC316841
Remote Similarity 0.6417 NPC475596
Remote Similarity 0.6417 NPC475303
Remote Similarity 0.6417 NPC474688
Remote Similarity 0.6411 NPC168209
Remote Similarity 0.6411 NPC269270
Remote Similarity 0.6411 NPC208084
Remote Similarity 0.6407 NPC152620
Remote Similarity 0.6406 NPC327769
Remote Similarity 0.6406 NPC90875
Remote Similarity 0.6406 NPC39370
Remote Similarity 0.6403 NPC475362
Remote Similarity 0.6403 NPC194740
Remote Similarity 0.6402 NPC77878
Remote Similarity 0.6402 NPC183537
Remote Similarity 0.64 NPC144452
Remote Similarity 0.6398 NPC472434
Remote Similarity 0.6398 NPC74153
Remote Similarity 0.6398 NPC78767
Remote Similarity 0.6398 NPC473814
Remote Similarity 0.6397 NPC469727
Remote Similarity 0.6397 NPC169402
Remote Similarity 0.6395 NPC92111
Remote Similarity 0.6395 NPC138370
Remote Similarity 0.6393 NPC242923

Drug Structure

External Identifiers

TTD  
DrugBank   DB08424
ChEMBL   CHEMBL203567
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI   45116
CAS Number  

Drug Properties

Molecular Weight  371.13
ALogP  -1.6227
MLogP  2.67
XLogP  2.177
HDA  6
HBD  3
Rotatable Bonds  11
TPSA  110.08
RO5 Violation  0