Drug Information

Drug ID:  NPD5438
Drug Name:  Dabrafenib Mesylate
Molecular Formula:  C23H20F3N5O2S2.CH4O3S
Canonical SMILES:  CS(=O)(=O)O.N=c1[nH]ccc(n1)c1sc(nc1c1cccc(c1F)NS(=O)(=O)c1c(F)cccc1F)C(C)(C)C
Standard InCHI:  InChI=1S/C23H20F3N5O2S2.CH4O3S/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25;1-5(2,3)4/h4-11,31H,1-3H3,(H2,27,28,29);1H3,(H,2,3,4)
Standard InCHIKey:  YKGMKSIHIVVYKY-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD5438

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 0.7386 NPC161108
Intermediate Similarity 0.7273 NPC148592
Intermediate Similarity 0.7235 NPC125746
Intermediate Similarity 0.7053 NPC164228
Remote Similarity 0.6978 NPC316910
Remote Similarity 0.694 NPC474791
Remote Similarity 0.6931 NPC469308
Remote Similarity 0.691 NPC143872
Remote Similarity 0.6836 NPC320863
Remote Similarity 0.6786 NPC273714
Remote Similarity 0.6771 NPC248454
Remote Similarity 0.676 NPC204141
Remote Similarity 0.6758 NPC470823
Remote Similarity 0.6721 NPC232798
Remote Similarity 0.672 NPC122141
Remote Similarity 0.6686 NPC22079
Remote Similarity 0.6684 NPC225018
Remote Similarity 0.6667 NPC216713
Remote Similarity 0.6667 NPC318065
Remote Similarity 0.6667 NPC470233
Remote Similarity 0.6667 NPC206819
Remote Similarity 0.6667 NPC147810
Remote Similarity 0.6636 NPC173344
Remote Similarity 0.6633 NPC163055
Remote Similarity 0.6613 NPC469897
Remote Similarity 0.6613 NPC286427
Remote Similarity 0.6612 NPC33421
Remote Similarity 0.6605 NPC149014
Remote Similarity 0.6596 NPC470203
Remote Similarity 0.6593 NPC471957
Remote Similarity 0.6592 NPC88121
Remote Similarity 0.6578 NPC41257
Remote Similarity 0.6578 NPC475990
Remote Similarity 0.6566 NPC49051
Remote Similarity 0.6557 NPC37548
Remote Similarity 0.6552 NPC475450
Remote Similarity 0.6544 NPC77022
Remote Similarity 0.6543 NPC470204
Remote Similarity 0.6541 NPC200214
Remote Similarity 0.6536 NPC469784
Remote Similarity 0.6536 NPC469761
Remote Similarity 0.6536 NPC469767
Remote Similarity 0.6536 NPC469779
Remote Similarity 0.6536 NPC2949
Remote Similarity 0.6536 NPC469780
Remote Similarity 0.6536 NPC469768
Remote Similarity 0.6536 NPC469783
Remote Similarity 0.6522 NPC53947
Remote Similarity 0.6519 NPC242556
Remote Similarity 0.6514 NPC216221
Remote Similarity 0.651 NPC474168
Remote Similarity 0.651 NPC194411
Remote Similarity 0.6505 NPC476219
Remote Similarity 0.65 NPC469766
Remote Similarity 0.6497 NPC325252
Remote Similarity 0.6491 NPC69277
Remote Similarity 0.6489 NPC56765
Remote Similarity 0.648 NPC73767
Remote Similarity 0.6474 NPC287895
Remote Similarity 0.6464 NPC20144
Remote Similarity 0.6461 NPC84911
Remote Similarity 0.6458 NPC63751
Remote Similarity 0.6453 NPC476140
Remote Similarity 0.6453 NPC250361
Remote Similarity 0.6453 NPC151779
Remote Similarity 0.6448 NPC288838
Remote Similarity 0.6444 NPC59084
Remote Similarity 0.6441 NPC198988
Remote Similarity 0.644 NPC17751
Remote Similarity 0.644 NPC280864
Remote Similarity 0.6437 NPC473587
Remote Similarity 0.6429 NPC68354
Remote Similarity 0.642 NPC473930
Remote Similarity 0.6417 NPC470507
Remote Similarity 0.6417 NPC476297
Remote Similarity 0.6417 NPC38736
Remote Similarity 0.6413 NPC477134
Remote Similarity 0.6412 NPC41174
Remote Similarity 0.641 NPC275305
Remote Similarity 0.641 NPC37423
Remote Similarity 0.6409 NPC63157
Remote Similarity 0.6409 NPC473868
Remote Similarity 0.6404 NPC218268
Remote Similarity 0.6404 NPC29886
Remote Similarity 0.6404 NPC96102
Remote Similarity 0.6404 NPC261195
Remote Similarity 0.6402 NPC474880
Remote Similarity 0.6402 NPC221786
Remote Similarity 0.64 NPC475428
Remote Similarity 0.6393 NPC314372
Remote Similarity 0.6389 NPC110126
Remote Similarity 0.6389 NPC312092
Remote Similarity 0.6389 NPC88097
Remote Similarity 0.6383 NPC184476
Remote Similarity 0.6383 NPC51054
Remote Similarity 0.6383 NPC285469
Remote Similarity 0.6379 NPC473762
Remote Similarity 0.6378 NPC187951
Remote Similarity 0.6378 NPC124005
Remote Similarity 0.6374 NPC190296
Remote Similarity 0.6369 NPC105127
Remote Similarity 0.6368 NPC215584
Remote Similarity 0.6368 NPC44773
Remote Similarity 0.6364 NPC82295
Remote Similarity 0.6364 NPC179365
Remote Similarity 0.6364 NPC325903
Remote Similarity 0.6354 NPC115611
Remote Similarity 0.6349 NPC216643
Remote Similarity 0.6345 NPC59269
Remote Similarity 0.6344 NPC105818
Remote Similarity 0.6344 NPC24678
Remote Similarity 0.6338 NPC66699
Remote Similarity 0.6324 NPC21605
Remote Similarity 0.6321 NPC49954
Remote Similarity 0.6321 NPC474561
Remote Similarity 0.6316 NPC92796
Remote Similarity 0.6316 NPC135141
Remote Similarity 0.6313 NPC176199
Remote Similarity 0.6313 NPC215795
Remote Similarity 0.6311 NPC294693
Remote Similarity 0.6304 NPC285731
Remote Similarity 0.6302 NPC247987
Remote Similarity 0.6298 NPC104483
Remote Similarity 0.6291 NPC175916
Remote Similarity 0.629 NPC2272
Remote Similarity 0.629 NPC321911
Remote Similarity 0.6283 NPC229173
Remote Similarity 0.6281 NPC249662
Remote Similarity 0.6278 NPC314102
Remote Similarity 0.6278 NPC251722
Remote Similarity 0.6277 NPC25008
Remote Similarity 0.6277 NPC469765
Remote Similarity 0.6277 NPC469763
Remote Similarity 0.6277 NPC73952
Remote Similarity 0.6277 NPC469760
Remote Similarity 0.6277 NPC259644
Remote Similarity 0.6277 NPC469786
Remote Similarity 0.6271 NPC101165
Remote Similarity 0.6264 NPC238499
Remote Similarity 0.6264 NPC279081
Remote Similarity 0.6256 NPC91895
Remote Similarity 0.6256 NPC280548
Remote Similarity 0.625 NPC282231
Remote Similarity 0.625 NPC124636
Remote Similarity 0.625 NPC16667
Remote Similarity 0.6243 NPC75540
Remote Similarity 0.6243 NPC80597
Remote Similarity 0.6243 NPC70922
Remote Similarity 0.6243 NPC211572
Remote Similarity 0.6243 NPC212376
Remote Similarity 0.6243 NPC471458
Remote Similarity 0.6237 NPC201380
Remote Similarity 0.6237 NPC179787
Remote Similarity 0.6237 NPC49217
Remote Similarity 0.6237 NPC114209
Remote Similarity 0.6237 NPC469811
Remote Similarity 0.6221 NPC193370
Remote Similarity 0.6218 NPC90723
Remote Similarity 0.6218 NPC472587
Remote Similarity 0.6216 NPC159856
Remote Similarity 0.6216 NPC470440
Remote Similarity 0.6198 NPC279918
Remote Similarity 0.6188 NPC150259
Remote Similarity 0.6188 NPC108011
Remote Similarity 0.6183 NPC129042
Remote Similarity 0.6183 NPC63545
Remote Similarity 0.6178 NPC299594
Remote Similarity 0.6178 NPC469762
Remote Similarity 0.6176 NPC54102
Remote Similarity 0.6176 NPC162689
Remote Similarity 0.6175 NPC230002
Remote Similarity 0.6175 NPC284635
Remote Similarity 0.6169 NPC307191
Remote Similarity 0.6162 NPC280297
Remote Similarity 0.6158 NPC207726
Remote Similarity 0.6154 NPC160105
Remote Similarity 0.6149 NPC122718
Remote Similarity 0.6147 NPC110602
Remote Similarity 0.6147 NPC75726
Remote Similarity 0.6147 NPC31385
Remote Similarity 0.6135 NPC473342
Remote Similarity 0.6135 NPC477167
Remote Similarity 0.6135 NPC304187
Remote Similarity 0.6135 NPC477166
Remote Similarity 0.6134 NPC311276
Remote Similarity 0.6134 NPC194640
Remote Similarity 0.6134 NPC317105
Remote Similarity 0.6126 NPC469785
Remote Similarity 0.6124 NPC282398
Remote Similarity 0.6122 NPC201700
Remote Similarity 0.6119 NPC16659
Remote Similarity 0.6118 NPC81561
Remote Similarity 0.6114 NPC473320
Remote Similarity 0.6108 NPC477977
Remote Similarity 0.6105 NPC281094
Remote Similarity 0.61 NPC473380
Remote Similarity 0.61 NPC240088
Remote Similarity 0.6094 NPC236711
Remote Similarity 0.6091 NPC474897
Remote Similarity 0.6085 NPC40070

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  519.10
ALogP  1.7795
MLogP  2.67
XLogP  5.035
HDA  7
HBD  3
Rotatable Bonds  12
TPSA  143.92
RO5 Violation  1