NPASS drugs

Drug Information

Drug ID:	NPD5129
Drug Name:	Encorafenib
Molecular Formula:	C22H27ClFN7O4S
Canonical SMILES:	COC(=N[C@H](CNc1nccc(n1)c1cn(nc1c1cc(Cl)cc(c1F)NS(=O)(=O)C)C(C)C)C)O
Standard InCHI:	InChI=1S/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1
Standard InCHIKey:	CMJCXYNUCSMDBY-ZDUSSCGKSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5129

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	554
0.1-0.2	10619
0.2-0.3	14142
0.3-0.4	2571
0.4-0.5	1710
0.5-0.6	1139
0.6-0.7	155
0.7-0.8	0
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
Remote Similarity	0.6942	NPC317054
Remote Similarity	0.6941	NPC469308
Remote Similarity	0.6935	NPC476464
Remote Similarity	0.6825	NPC471609
Remote Similarity	0.6716	NPC470203
Remote Similarity	0.6667	NPC470204
Remote Similarity	0.6619	NPC471579
Remote Similarity	0.6618	NPC477591
Remote Similarity	0.6552	NPC120070
Remote Similarity	0.6473	NPC225018
Remote Similarity	0.6453	NPC470233
Remote Similarity	0.6425	NPC316359
Remote Similarity	0.6425	NPC122141
Remote Similarity	0.6425	NPC315617
Remote Similarity	0.6419	NPC314919
Remote Similarity	0.6406	NPC108011
Remote Similarity	0.639	NPC476297
Remote Similarity	0.639	NPC476219
Remote Similarity	0.6386	NPC471957
Remote Similarity	0.6381	NPC49217
Remote Similarity	0.6377	NPC300238
Remote Similarity	0.6368	NPC204141
Remote Similarity	0.6355	NPC321911
Remote Similarity	0.6352	NPC471603
Remote Similarity	0.6351	NPC316018
Remote Similarity	0.6351	NPC314058
Remote Similarity	0.6343	NPC16659
Remote Similarity	0.6329	NPC316910
Remote Similarity	0.632	NPC116555
Remote Similarity	0.6313	NPC307191
Remote Similarity	0.6305	NPC201380
Remote Similarity	0.6305	NPC469811
Remote Similarity	0.6305	NPC179787
Remote Similarity	0.63	NPC476454
Remote Similarity	0.6296	NPC265710
Remote Similarity	0.629	NPC472289
Remote Similarity	0.6287	NPC314372
Remote Similarity	0.6286	NPC317105
Remote Similarity	0.6281	NPC32002
Remote Similarity	0.6281	NPC315348
Remote Similarity	0.6275	NPC282531
Remote Similarity	0.6269	NPC190296
Remote Similarity	0.6262	NPC325903
Remote Similarity	0.6256	NPC143872
Remote Similarity	0.6256	NPC63545
Remote Similarity	0.6244	NPC105818
Remote Similarity	0.6244	NPC24678
Remote Similarity	0.6244	NPC40070
Remote Similarity	0.6244	NPC116961
Remote Similarity	0.6226	NPC160105
Remote Similarity	0.6225	NPC470111
Remote Similarity	0.6224	NPC130570
Remote Similarity	0.622	NPC56765
Remote Similarity	0.622	NPC135141
Remote Similarity	0.622	NPC92796
Remote Similarity	0.6214	NPC216713
Remote Similarity	0.621	NPC83381
Remote Similarity	0.6209	NPC311276
Remote Similarity	0.6188	NPC42483
Remote Similarity	0.6186	NPC282247
Remote Similarity	0.6184	NPC259644
Remote Similarity	0.6184	NPC200214
Remote Similarity	0.6184	NPC73952
Remote Similarity	0.6184	NPC469786
Remote Similarity	0.6184	NPC469765
Remote Similarity	0.6184	NPC469760
Remote Similarity	0.6184	NPC25008
Remote Similarity	0.6184	NPC469763
Remote Similarity	0.6176	NPC267811
Remote Similarity	0.6175	NPC473380
Remote Similarity	0.6175	NPC240088
Remote Similarity	0.6175	NPC68354
Remote Similarity	0.6173	NPC471322
Remote Similarity	0.6172	NPC236711
Remote Similarity	0.6172	NPC469762
Remote Similarity	0.6169	NPC469767
Remote Similarity	0.6169	NPC469761
Remote Similarity	0.6169	NPC469784
Remote Similarity	0.6169	NPC469783
Remote Similarity	0.6169	NPC469768
Remote Similarity	0.6169	NPC469779
Remote Similarity	0.6169	NPC469780
Remote Similarity	0.6168	NPC194411
Remote Similarity	0.6165	NPC53947
Remote Similarity	0.6163	NPC69843
Remote Similarity	0.6157	NPC275305
Remote Similarity	0.6157	NPC37423
Remote Similarity	0.6154	NPC80597
Remote Similarity	0.6154	NPC212376
Remote Similarity	0.6154	NPC75540
Remote Similarity	0.6154	NPC70922
Remote Similarity	0.6154	NPC211572
Remote Similarity	0.615	NPC49954
Remote Similarity	0.615	NPC474561
Remote Similarity	0.6146	NPC114209
Remote Similarity	0.6139	NPC469766
Remote Similarity	0.6129	NPC474958
Remote Similarity	0.6127	NPC159856
Remote Similarity	0.6124	NPC469785
Remote Similarity	0.6121	NPC63751
Remote Similarity	0.6119	NPC73767
Remote Similarity	0.6119	NPC110126
Remote Similarity	0.6114	NPC215584
Remote Similarity	0.6114	NPC44773
Remote Similarity	0.6111	NPC39092
Remote Similarity	0.6111	NPC314603
Remote Similarity	0.6102	NPC54981
Remote Similarity	0.6101	NPC59269
Remote Similarity	0.6101	NPC248454
Remote Similarity	0.61	NPC84911
Remote Similarity	0.61	NPC105127
Remote Similarity	0.6098	NPC288838
Remote Similarity	0.6095	NPC469897
Remote Similarity	0.6091	NPC233936
Remote Similarity	0.6085	NPC282231
Remote Similarity	0.6081	NPC15102
Remote Similarity	0.6073	NPC176199
Remote Similarity	0.6073	NPC215795
Remote Similarity	0.607	NPC56271
Remote Similarity	0.6066	NPC41257
Remote Similarity	0.6066	NPC318065
Remote Similarity	0.6066	NPC206819
Remote Similarity	0.6065	NPC470498
Remote Similarity	0.6063	NPC163055
Remote Similarity	0.6062	NPC473342
Remote Similarity	0.6062	NPC477166
Remote Similarity	0.6062	NPC304187
Remote Similarity	0.6062	NPC477167
Remote Similarity	0.6058	NPC469975
Remote Similarity	0.6056	NPC90723
Remote Similarity	0.6056	NPC40779
Remote Similarity	0.6055	NPC280852
Remote Similarity	0.6055	NPC315715
Remote Similarity	0.6054	NPC94752
Remote Similarity	0.6052	NPC473376
Remote Similarity	0.605	NPC261195
Remote Similarity	0.605	NPC96102
Remote Similarity	0.605	NPC29886
Remote Similarity	0.605	NPC325252
Remote Similarity	0.6049	NPC285731
Remote Similarity	0.6047	NPC295452
Remote Similarity	0.6047	NPC171393
Remote Similarity	0.6038	NPC279918
Remote Similarity	0.6025	NPC476817
Remote Similarity	0.602	NPC471312
Remote Similarity	0.6019	NPC286427
Remote Similarity	0.6018	NPC47596
Remote Similarity	0.601	NPC115611
Remote Similarity	0.6009	NPC280290
Remote Similarity	0.6009	NPC469938
Remote Similarity	0.6	NPC54988
Remote Similarity	0.6	NPC11126
Remote Similarity	0.6	NPC470732
Remote Similarity	0.6	NPC19170
Remote Similarity	0.6	NPC470731
Remote Similarity	0.5991	NPC82331
Remote Similarity	0.5991	NPC201634
Remote Similarity	0.5984	NPC327095
Remote Similarity	0.5984	NPC312942
Remote Similarity	0.5983	NPC54744
Remote Similarity	0.5982	NPC235684
Remote Similarity	0.5981	NPC470823
Remote Similarity	0.5981	NPC478182
Remote Similarity	0.5981	NPC194640
Remote Similarity	0.5981	NPC247987
Remote Similarity	0.5981	NPC478184
Remote Similarity	0.5979	NPC27740
Remote Similarity	0.5975	NPC71238
Remote Similarity	0.5973	NPC95783
Remote Similarity	0.5972	NPC201700
Remote Similarity	0.5972	NPC51054
Remote Similarity	0.5964	NPC228835
Remote Similarity	0.5964	NPC467063
Remote Similarity	0.5963	NPC314557
Remote Similarity	0.5959	NPC64216
Remote Similarity	0.5959	NPC40455
Remote Similarity	0.5956	NPC317030
Remote Similarity	0.5945	NPC91895
Remote Similarity	0.5945	NPC164664
Remote Similarity	0.5943	NPC216643
Remote Similarity	0.5941	NPC125746
Remote Similarity	0.5941	NPC314102
Remote Similarity	0.5941	NPC251722
Remote Similarity	0.5939	NPC294693
Remote Similarity	0.5938	NPC308931
Remote Similarity	0.5938	NPC99939
Remote Similarity	0.5935	NPC478185
Remote Similarity	0.5931	NPC265576
Remote Similarity	0.5931	NPC279081
Remote Similarity	0.593	NPC82295
Remote Similarity	0.5929	NPC321708
Remote Similarity	0.5929	NPC213629
Remote Similarity	0.5927	NPC297862
Remote Similarity	0.592	NPC198988
Remote Similarity	0.5919	NPC48938
Remote Similarity	0.5911	NPC62749
Remote Similarity	0.5911	NPC474707
Remote Similarity	0.5909	NPC173344
Remote Similarity	0.5907	NPC66699
Remote Similarity	0.5903	NPC471593

Drug Structure

NPD5129 OpenBabel08211706322D 39 41 0 0 1 0 0 0 0 0999 V2000 -1.2205 5.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9250 4.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7524 0.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3560 0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6939 5.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 5.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 2.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6636 5.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 4.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0614 1.6130 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 4.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3849 4.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0322 4.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7087 1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3412 5.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7013 3.3072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0396 1.8209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0540 3.8424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 3.5686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2024 4.5468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3997 0.1267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6868 1.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6794 3.5151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0688 -0.6165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 25 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 14 1 0 0 0 0 9 18 2 0 0 0 0 10 13 1 0 0 0 0 10 26 1 0 0 0 0 11 16 2 0 0 0 0 11 31 1 0 0 0 0 12 31 1 0 0 0 0 13 3 1 1 0 0 0 13 27 1 0 0 0 0 14 23 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 28 2 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 19 24 1 0 0 0 0 20 29 2 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 21 28 1 0 0 0 0 22 27 2 3 0 0 0 22 32 1 0 0 0 0 22 35 1 0 0 0 0 26 37 1 0 0 0 0 29 31 1 0 0 0 0 30 36 1 0 0 0 0 30 38 1 0 0 0 0 32 39 1 0 0 0 0 33 36 2 0 0 0 0 34 36 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002417
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	50922675
ChEBI
CAS Number

Drug Properties

Molecular Weight	539.15
ALogP	0.5067
MLogP	2.34
XLogP	2.93
HDA	11
HBD	3
Rotatable Bonds	18
TPSA	152
RO5 Violation	1