NPASS drugs

Drug Information

Drug ID:	NPD2872
Drug Name:	Decernotinib
Molecular Formula:	C18H19F3N6O
Canonical SMILES:	CC[C@](C(=NCC(F)(F)F)O)(Nc1ccnc(n1)c1c[nH]c2c1cccn2)C
Standard InCHI:	InChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1
Standard InCHIKey:	ASUGUQWIHMTFJL-QGZVFWFLSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2872

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	511
0.1-0.2	10020
0.2-0.3	14187
0.3-0.4	2909
0.4-0.5	1552
0.5-0.6	1208
0.6-0.7	478
0.7-0.8	25
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	0.7541	NPC317054
Intermediate Similarity	0.7293	NPC470203
Intermediate Similarity	0.7286	NPC130570
Intermediate Similarity	0.7268	NPC49217
Intermediate Similarity	0.7238	NPC470204
Intermediate Similarity	0.7236	NPC469308
Intermediate Similarity	0.722	NPC471603
Intermediate Similarity	0.7191	NPC470233
Intermediate Similarity	0.7113	NPC472289
Intermediate Similarity	0.7102	NPC314372
Intermediate Similarity	0.7101	NPC471322
Intermediate Similarity	0.7079	NPC282531
Intermediate Similarity	0.7056	NPC469763
Intermediate Similarity	0.7056	NPC469765
Intermediate Similarity	0.7056	NPC73952
Intermediate Similarity	0.7056	NPC469760
Intermediate Similarity	0.7056	NPC259644
Intermediate Similarity	0.7056	NPC469786
Intermediate Similarity	0.7056	NPC25008
Intermediate Similarity	0.7017	NPC212376
Intermediate Similarity	0.7017	NPC80597
Intermediate Similarity	0.7017	NPC75540
Intermediate Similarity	0.7017	NPC70922
Intermediate Similarity	0.7017	NPC120070
Intermediate Similarity	0.7017	NPC211572
Remote Similarity	0.6989	NPC190296
Remote Similarity	0.6966	NPC143872
Remote Similarity	0.6957	NPC122141
Remote Similarity	0.6944	NPC24678
Remote Similarity	0.6944	NPC105818
Remote Similarity	0.6942	NPC116555
Remote Similarity	0.6919	NPC267811
Remote Similarity	0.6902	NPC92796
Remote Similarity	0.6902	NPC135141
Remote Similarity	0.6898	NPC160105
Remote Similarity	0.6898	NPC49954
Remote Similarity	0.6898	NPC474561
Remote Similarity	0.6885	NPC469785
Remote Similarity	0.6882	NPC162268
Remote Similarity	0.6862	NPC63751
Remote Similarity	0.6848	NPC469762
Remote Similarity	0.6839	NPC16659
Remote Similarity	0.6834	NPC477167
Remote Similarity	0.6834	NPC473342
Remote Similarity	0.6834	NPC304187
Remote Similarity	0.6834	NPC477166
Remote Similarity	0.6828	NPC282231
Remote Similarity	0.6823	NPC59269
Remote Similarity	0.6816	NPC204141
Remote Similarity	0.6816	NPC159856
Remote Similarity	0.6813	NPC469975
Remote Similarity	0.6804	NPC307191
Remote Similarity	0.6804	NPC233936
Remote Similarity	0.6802	NPC101165
Remote Similarity	0.6796	NPC321911
Remote Similarity	0.6791	NPC317105
Remote Similarity	0.6791	NPC311276
Remote Similarity	0.6789	NPC107160
Remote Similarity	0.6788	NPC265710
Remote Similarity	0.6786	NPC27740
Remote Similarity	0.6786	NPC15102
Remote Similarity	0.678	NPC469783
Remote Similarity	0.678	NPC469767
Remote Similarity	0.678	NPC469768
Remote Similarity	0.678	NPC469761
Remote Similarity	0.678	NPC469779
Remote Similarity	0.678	NPC469784
Remote Similarity	0.678	NPC469780
Remote Similarity	0.6777	NPC282247
Remote Similarity	0.6774	NPC279918
Remote Similarity	0.6762	NPC54981
Remote Similarity	0.6758	NPC53947
Remote Similarity	0.6754	NPC314603
Remote Similarity	0.6749	NPC265576
Remote Similarity	0.6746	NPC166424
Remote Similarity	0.6746	NPC146373
Remote Similarity	0.6746	NPC245244
Remote Similarity	0.6742	NPC469766
Remote Similarity	0.674	NPC469811
Remote Similarity	0.674	NPC201380
Remote Similarity	0.674	NPC114209
Remote Similarity	0.674	NPC179787
Remote Similarity	0.674	NPC471957
Remote Similarity	0.6739	NPC476219
Remote Similarity	0.6738	NPC225018
Remote Similarity	0.6736	NPC473380
Remote Similarity	0.6736	NPC240088
Remote Similarity	0.6727	NPC69843
Remote Similarity	0.6723	NPC110126
Remote Similarity	0.6723	NPC73767
Remote Similarity	0.672	NPC300238
Remote Similarity	0.6705	NPC84911
Remote Similarity	0.6705	NPC105127
Remote Similarity	0.6702	NPC40779
Remote Similarity	0.6702	NPC194640
Remote Similarity	0.6685	NPC325903
Remote Similarity	0.6685	NPC63545
Remote Similarity	0.6685	NPC288838
Remote Similarity	0.6684	NPC201700
Remote Similarity	0.6667	NPC41333
Remote Similarity	0.6667	NPC212742
Remote Similarity	0.6667	NPC94752
Remote Similarity	0.6667	NPC471313
Remote Similarity	0.6667	NPC471311
Remote Similarity	0.665	NPC108011
Remote Similarity	0.6649	NPC248454
Remote Similarity	0.6649	NPC194411
Remote Similarity	0.6648	NPC261195
Remote Similarity	0.6648	NPC96102
Remote Similarity	0.6648	NPC29886
Remote Similarity	0.6633	NPC317030
Remote Similarity	0.6632	NPC168702
Remote Similarity	0.6632	NPC54988
Remote Similarity	0.6632	NPC125659
Remote Similarity	0.6619	NPC71238
Remote Similarity	0.6614	NPC78375
Remote Similarity	0.6614	NPC476446
Remote Similarity	0.6614	NPC469813
Remote Similarity	0.661	NPC125746
Remote Similarity	0.6599	NPC48938
Remote Similarity	0.6598	NPC280852
Remote Similarity	0.6596	NPC131718
Remote Similarity	0.6583	NPC474707
Remote Similarity	0.6579	NPC171393
Remote Similarity	0.6579	NPC295452
Remote Similarity	0.6578	NPC216643
Remote Similarity	0.6578	NPC236711
Remote Similarity	0.6566	NPC228835
Remote Similarity	0.6564	NPC68354
Remote Similarity	0.6559	NPC476297
Remote Similarity	0.6555	NPC473376
Remote Similarity	0.655	NPC204565
Remote Similarity	0.6547	NPC470323
Remote Similarity	0.6546	NPC37423
Remote Similarity	0.6546	NPC471579
Remote Similarity	0.6546	NPC275305
Remote Similarity	0.6545	NPC84268
Remote Similarity	0.6543	NPC56765
Remote Similarity	0.6543	NPC230869
Remote Similarity	0.6541	NPC216713
Remote Similarity	0.6532	NPC89490
Remote Similarity	0.6531	NPC11126
Remote Similarity	0.6528	NPC470498
Remote Similarity	0.6528	NPC89562
Remote Similarity	0.6524	NPC475288
Remote Similarity	0.6518	NPC935
Remote Similarity	0.6518	NPC267078
Remote Similarity	0.6517	NPC321708
Remote Similarity	0.6517	NPC173028
Remote Similarity	0.6517	NPC65215
Remote Similarity	0.6515	NPC163055
Remote Similarity	0.6514	NPC82295
Remote Similarity	0.6514	NPC324611
Remote Similarity	0.6509	NPC48564
Remote Similarity	0.6509	NPC182570
Remote Similarity	0.6509	NPC265605
Remote Similarity	0.6508	NPC44773
Remote Similarity	0.6508	NPC215584
Remote Similarity	0.6507	NPC39092
Remote Similarity	0.6505	NPC200214
Remote Similarity	0.65	NPC279081
Remote Similarity	0.6495	NPC313730
Remote Similarity	0.6495	NPC153980
Remote Similarity	0.6495	NPC6865
Remote Similarity	0.6494	NPC476131
Remote Similarity	0.6494	NPC329896
Remote Similarity	0.6494	NPC475090
Remote Similarity	0.6494	NPC475105
Remote Similarity	0.6492	NPC280864
Remote Similarity	0.6492	NPC17751
Remote Similarity	0.6491	NPC476322
Remote Similarity	0.6489	NPC474357
Remote Similarity	0.6489	NPC129721
Remote Similarity	0.6486	NPC40070
Remote Similarity	0.6481	NPC470731
Remote Similarity	0.648	NPC151939
Remote Similarity	0.6477	NPC164664
Remote Similarity	0.6471	NPC477815
Remote Similarity	0.6461	NPC216159
Remote Similarity	0.6457	NPC69914
Remote Similarity	0.6449	NPC72956
Remote Similarity	0.6447	NPC126709
Remote Similarity	0.6447	NPC176199
Remote Similarity	0.6447	NPC248041
Remote Similarity	0.6447	NPC215795
Remote Similarity	0.6447	NPC213468
Remote Similarity	0.6443	NPC476686
Remote Similarity	0.6443	NPC201634
Remote Similarity	0.6443	NPC105758
Remote Similarity	0.6443	NPC476688
Remote Similarity	0.644	NPC102423
Remote Similarity	0.644	NPC90723
Remote Similarity	0.6436	NPC213629
Remote Similarity	0.6432	NPC37548
Remote Similarity	0.6429	NPC474958
Remote Similarity	0.6429	NPC267885
Remote Similarity	0.6425	NPC278874
Remote Similarity	0.6415	NPC473362
Remote Similarity	0.6415	NPC166492
Remote Similarity	0.6414	NPC300688

Drug Structure

NPD2872 OpenBabel08211702562D 31 33 0 0 1 0 0 0 0 0999 V2000 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9328 -1.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9546 -1.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6019 -0.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -1.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2929 0.1285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2215 2.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 2.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 17 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 22 2 0 0 0 0 8 23 1 0 0 0 0 9 12 2 0 0 0 0 9 24 1 0 0 0 0 10 18 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 13 26 2 0 0 0 0 13 27 1 0 0 0 0 14 22 1 0 0 0 0 14 24 1 0 0 0 0 15 23 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 25 2 3 0 0 0 16 28 1 0 0 0 0 17 2 1 6 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 24 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL001683
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	59422203
ChEBI
CAS Number

Drug Properties

Molecular Weight	392.16
ALogP	-0.119
MLogP	2.34
XLogP	3.269
HDA	7
HBD	3
Rotatable Bonds	13
TPSA	99.08
RO5 Violation	0