Drug Information

Drug ID:  NPD3891
Drug Name:  Defactinib
Molecular Formula:  C20H21F3N8O3S
Canonical SMILES:  CNC(=O)c1ccc(cc1)Nc1ncc(c(=NCc2nccnc2N(S(=O)(=O)C)C)[nH]1)C(F)(F)F
Standard InCHI:  InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30)
Standard InCHIKey:  FWLMVFUGMHIOAA-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD3891

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 0.8088 NPC177996
Intermediate Similarity 0.8088 NPC147983
Intermediate Similarity 0.7075 NPC116555
Intermediate Similarity 0.7048 NPC317701
Remote Similarity 0.6965 NPC21429
Remote Similarity 0.6944 NPC153980
Remote Similarity 0.6944 NPC6865
Remote Similarity 0.69 NPC16659
Remote Similarity 0.6898 NPC72956
Remote Similarity 0.6881 NPC477003
Remote Similarity 0.6869 NPC469529
Remote Similarity 0.685 NPC265710
Remote Similarity 0.6847 NPC308931
Remote Similarity 0.6847 NPC99939
Remote Similarity 0.6842 NPC251391
Remote Similarity 0.6818 NPC267811
Remote Similarity 0.6816 NPC73994
Remote Similarity 0.6816 NPC40530
Remote Similarity 0.6816 NPC314281
Remote Similarity 0.6814 NPC17273
Remote Similarity 0.6814 NPC141612
Remote Similarity 0.6814 NPC135601
Remote Similarity 0.6806 NPC120070
Remote Similarity 0.6796 NPC324091
Remote Similarity 0.6792 NPC469308
Remote Similarity 0.6789 NPC471193
Remote Similarity 0.6789 NPC471194
Remote Similarity 0.6773 NPC471192
Remote Similarity 0.6769 NPC478182
Remote Similarity 0.6765 NPC133003
Remote Similarity 0.6743 NPC54981
Remote Similarity 0.6732 NPC476527
Remote Similarity 0.6731 NPC216550
Remote Similarity 0.6716 NPC285923
Remote Similarity 0.6716 NPC473380
Remote Similarity 0.6716 NPC240088
Remote Similarity 0.6703 NPC2823
Remote Similarity 0.67 NPC317054
Remote Similarity 0.67 NPC191415
Remote Similarity 0.6684 NPC478184
Remote Similarity 0.6684 NPC123906
Remote Similarity 0.6683 NPC11126
Remote Similarity 0.6667 NPC103119
Remote Similarity 0.665 NPC88110
Remote Similarity 0.6649 NPC313889
Remote Similarity 0.6634 NPC83774
Remote Similarity 0.6634 NPC467063
Remote Similarity 0.6634 NPC228835
Remote Similarity 0.6633 NPC91895
Remote Similarity 0.6633 NPC470203
Remote Similarity 0.6633 NPC478185
Remote Similarity 0.662 NPC88115
Remote Similarity 0.6619 NPC326422
Remote Similarity 0.6616 NPC56233
Remote Similarity 0.6615 NPC70406
Remote Similarity 0.6615 NPC293487
Remote Similarity 0.6615 NPC117032
Remote Similarity 0.6614 NPC467188
Remote Similarity 0.6606 NPC71238
Remote Similarity 0.6605 NPC472063
Remote Similarity 0.6605 NPC472069
Remote Similarity 0.6605 NPC472062
Remote Similarity 0.6604 NPC167710
Remote Similarity 0.6603 NPC476460
Remote Similarity 0.6602 NPC476341
Remote Similarity 0.659 NPC472064
Remote Similarity 0.6588 NPC294693
Remote Similarity 0.6585 NPC102755
Remote Similarity 0.6583 NPC70949
Remote Similarity 0.6582 NPC122141
Remote Similarity 0.6582 NPC470204
Remote Similarity 0.6569 NPC61011
Remote Similarity 0.6564 NPC476817
Remote Similarity 0.6557 NPC102592
Remote Similarity 0.6557 NPC79356
Remote Similarity 0.6548 NPC225018
Remote Similarity 0.6545 NPC105811
Remote Similarity 0.6542 NPC284338
Remote Similarity 0.6533 NPC478183
Remote Similarity 0.6528 NPC472260
Remote Similarity 0.6528 NPC106757
Remote Similarity 0.6526 NPC475286
Remote Similarity 0.6526 NPC174281
Remote Similarity 0.6507 NPC255909
Remote Similarity 0.6505 NPC470205
Remote Similarity 0.6502 NPC151635
Remote Similarity 0.6477 NPC471655
Remote Similarity 0.6473 NPC470731
Remote Similarity 0.6473 NPC470732
Remote Similarity 0.6473 NPC46895
Remote Similarity 0.6471 NPC157583
Remote Similarity 0.6471 NPC14849
Remote Similarity 0.6468 NPC32534
Remote Similarity 0.6465 NPC477004
Remote Similarity 0.6465 NPC136957
Remote Similarity 0.6465 NPC19696
Remote Similarity 0.6462 NPC209362
Remote Similarity 0.6459 NPC17059
Remote Similarity 0.6458 NPC100726
Remote Similarity 0.6457 NPC282247
Remote Similarity 0.6453 NPC248862
Remote Similarity 0.6453 NPC328611
Remote Similarity 0.6449 NPC106824
Remote Similarity 0.6447 NPC80681
Remote Similarity 0.6438 NPC267078
Remote Similarity 0.6438 NPC935
Remote Similarity 0.6438 NPC472065
Remote Similarity 0.6436 NPC262338
Remote Similarity 0.6432 NPC202812
Remote Similarity 0.6432 NPC265100
Remote Similarity 0.6425 NPC282531
Remote Similarity 0.6425 NPC270834
Remote Similarity 0.6425 NPC472070
Remote Similarity 0.6419 NPC34837
Remote Similarity 0.6419 NPC474389
Remote Similarity 0.6413 NPC101165
Remote Similarity 0.641 NPC474357
Remote Similarity 0.6409 NPC243850
Remote Similarity 0.6404 NPC161861
Remote Similarity 0.6402 NPC329765
Remote Similarity 0.6402 NPC476526
Remote Similarity 0.6402 NPC128244
Remote Similarity 0.6402 NPC48117
Remote Similarity 0.64 NPC233380
Remote Similarity 0.6398 NPC268966
Remote Similarity 0.6395 NPC470323
Remote Similarity 0.6393 NPC473376
Remote Similarity 0.6391 NPC19170
Remote Similarity 0.639 NPC284775
Remote Similarity 0.6389 NPC153123
Remote Similarity 0.6389 NPC268744
Remote Similarity 0.6389 NPC474318
Remote Similarity 0.6389 NPC201266
Remote Similarity 0.6389 NPC475914
Remote Similarity 0.6389 NPC220797
Remote Similarity 0.6385 NPC304203
Remote Similarity 0.6378 NPC476219
Remote Similarity 0.6376 NPC312942
Remote Similarity 0.6376 NPC327095
Remote Similarity 0.6368 NPC114637
Remote Similarity 0.6368 NPC210123
Remote Similarity 0.6364 NPC471191
Remote Similarity 0.6364 NPC474492
Remote Similarity 0.6359 NPC13456
Remote Similarity 0.6359 NPC166209
Remote Similarity 0.6359 NPC147298
Remote Similarity 0.6359 NPC12649
Remote Similarity 0.6359 NPC269203
Remote Similarity 0.6359 NPC182057
Remote Similarity 0.6359 NPC469975
Remote Similarity 0.6359 NPC131450
Remote Similarity 0.6359 NPC77241
Remote Similarity 0.6355 NPC54214
Remote Similarity 0.6352 NPC69843
Remote Similarity 0.6348 NPC40455
Remote Similarity 0.6344 NPC300299
Remote Similarity 0.6338 NPC272458
Remote Similarity 0.6333 NPC62749
Remote Similarity 0.6332 NPC470680
Remote Similarity 0.6332 NPC100104
Remote Similarity 0.633 NPC65408
Remote Similarity 0.6329 NPC24864
Remote Similarity 0.6329 NPC477042
Remote Similarity 0.6324 NPC252572
Remote Similarity 0.6324 NPC471322
Remote Similarity 0.6318 NPC42372
Remote Similarity 0.6313 NPC469897
Remote Similarity 0.6313 NPC237414
Remote Similarity 0.6313 NPC213914
Remote Similarity 0.6313 NPC81535
Remote Similarity 0.6311 NPC237188
Remote Similarity 0.6309 NPC297862
Remote Similarity 0.6308 NPC473878
Remote Similarity 0.6308 NPC474180
Remote Similarity 0.6308 NPC188821
Remote Similarity 0.6303 NPC23476
Remote Similarity 0.6303 NPC477415
Remote Similarity 0.6303 NPC474259
Remote Similarity 0.63 NPC238945
Remote Similarity 0.6296 NPC473814
Remote Similarity 0.6296 NPC78767
Remote Similarity 0.6294 NPC476297
Remote Similarity 0.6294 NPC229055
Remote Similarity 0.6293 NPC293216
Remote Similarity 0.6284 NPC121327
Remote Similarity 0.6281 NPC300238
Remote Similarity 0.6281 NPC477420
Remote Similarity 0.6281 NPC477418
Remote Similarity 0.628 NPC248462
Remote Similarity 0.6279 NPC93390
Remote Similarity 0.6273 NPC476252
Remote Similarity 0.6269 NPC271797
Remote Similarity 0.6269 NPC21174
Remote Similarity 0.6267 NPC470702
Remote Similarity 0.6267 NPC473218
Remote Similarity 0.6263 NPC74357
Remote Similarity 0.6263 NPC84317
Remote Similarity 0.6256 NPC321911
Remote Similarity 0.6256 NPC94752
Remote Similarity 0.625 NPC79777

Drug Structure

External Identifiers

TTD   DIB004614; DIB000808
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   25117126
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  510.14
ALogP  -1.6176
MLogP  2.01
XLogP  1.817
HDA  11
HBD  3
Rotatable Bonds  15
TPSA  149.42
RO5 Violation  1