NPASS drugs

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.

Range	Similarity Score Range
0-0.1	760
0.1-0.2	10401
0.2-0.3	13754
0.3-0.4	2841
0.4-0.5	1811
0.5-0.6	1086
0.6-0.7	233
0.7-0.8	4
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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

NPD5438 OpenBabel08211708292D 44 46 0 0 0 0 0 0 0 0999 V2000 4.9316 -9.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8234 -8.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0628 -8.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9410 -3.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9410 -4.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9881 -3.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9881 -1.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0956 -3.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0167 -5.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9451 -5.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0956 -5.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9643 -3.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9643 -1.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2502 -3.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8137 -6.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2502 -4.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0956 -6.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8853 -6.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4524 -2.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6075 -7.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4676 -6.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0337 -8.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4524 -3.8816 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4524 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4048 -5.1194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.1931 -7.3724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6706 -5.7644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5392 -7.0209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3058 -6.6694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4048 -3.1670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4048 -1.2146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 -2.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5837 -7.5978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4048 -2.1908 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.6215 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6215 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6215 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6215 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6215 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.1215 -7.0708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5990 -5.4627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5594 -3.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1215 -0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 28 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 20 2 0 0 0 0 13 24 1 0 0 0 0 14 20 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 16 19 1 0 0 0 0 16 29 2 0 0 0 0 17 26 1 0 0 0 0 18 19 2 0 0 0 0 18 30 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 23 1 0 0 0 0 21 30 2 0 0 0 0 21 34 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 31 35 1 0 0 0 0 31 43 1 0 0 0 0 32 35 2 0 0 0 0 33 35 2 0 0 0 0 36 40 1 0 0 0 0 37 40 1 0 0 0 0 37 44 1 0 0 0 0 38 40 2 0 0 0 0 39 40 2 0 0 0 0 M END $$$$

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