NPASS drugs

Drug Information

Drug ID:	NPD2293
Drug Name:	Selinexor
Molecular Formula:	C17H11F6N7O
Canonical SMILES:	OC(=NN=c1cncc[nH]1)/C=C 1cnc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Standard InCHI:	InChI=1S/C17H11F6N7O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-26-9-30(29-15)4-1-14(31)28-27-13-8-24-2-3-25-13/h1-9H,(H,25,27)(H,28,31)/b4-1-
Standard InCHIKey:	DEVSOMFAQLZNKR-RJRFIUFISA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2293

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	696
0.1-0.2	9378
0.2-0.3	13680
0.3-0.4	4086
0.4-0.5	1897
0.5-0.6	987
0.6-0.7	165
0.7-0.8	1
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	0.7065	NPC317054
Remote Similarity	0.6971	NPC282531
Remote Similarity	0.691	NPC120070
Remote Similarity	0.6885	NPC49217
Remote Similarity	0.6798	NPC469975
Remote Similarity	0.6761	NPC143872
Remote Similarity	0.6705	NPC159856
Remote Similarity	0.6686	NPC101165
Remote Similarity	0.6648	NPC105818
Remote Similarity	0.6648	NPC24678
Remote Similarity	0.6635	NPC471603
Remote Similarity	0.6591	NPC190296
Remote Similarity	0.6588	NPC471322
Remote Similarity	0.6522	NPC135141
Remote Similarity	0.6522	NPC92796
Remote Similarity	0.6517	NPC314372
Remote Similarity	0.6494	NPC125746
Remote Similarity	0.6482	NPC477166
Remote Similarity	0.6482	NPC304187
Remote Similarity	0.6471	NPC469308
Remote Similarity	0.6452	NPC225018
Remote Similarity	0.6452	NPC470203
Remote Similarity	0.6444	NPC114209
Remote Similarity	0.6432	NPC300238
Remote Similarity	0.6417	NPC194640
Remote Similarity	0.6406	NPC130570
Remote Similarity	0.6398	NPC122141
Remote Similarity	0.6398	NPC470204
Remote Similarity	0.6398	NPC279918
Remote Similarity	0.6393	NPC469765
Remote Similarity	0.6393	NPC25008
Remote Similarity	0.6393	NPC469786
Remote Similarity	0.6393	NPC259644
Remote Similarity	0.6393	NPC469763
Remote Similarity	0.6393	NPC73952
Remote Similarity	0.6393	NPC469760
Remote Similarity	0.6392	NPC16659
Remote Similarity	0.6385	NPC62995
Remote Similarity	0.6369	NPC27740
Remote Similarity	0.6368	NPC194411
Remote Similarity	0.6364	NPC282231
Remote Similarity	0.6359	NPC211572
Remote Similarity	0.6359	NPC80597
Remote Similarity	0.6359	NPC212376
Remote Similarity	0.6359	NPC70922
Remote Similarity	0.6359	NPC75540
Remote Similarity	0.6354	NPC471957
Remote Similarity	0.6349	NPC474561
Remote Similarity	0.6349	NPC49954
Remote Similarity	0.6343	NPC96102
Remote Similarity	0.634	NPC265710
Remote Similarity	0.634	NPC215795
Remote Similarity	0.634	NPC176199
Remote Similarity	0.6335	NPC470498
Remote Similarity	0.6332	NPC472289
Remote Similarity	0.6324	NPC469785
Remote Similarity	0.6319	NPC187951
Remote Similarity	0.6318	NPC473342
Remote Similarity	0.6318	NPC477167
Remote Similarity	0.6316	NPC63751
Remote Similarity	0.631	NPC131718
Remote Similarity	0.6307	NPC105127
Remote Similarity	0.6307	NPC84911
Remote Similarity	0.6301	NPC256893
Remote Similarity	0.6296	NPC280864
Remote Similarity	0.6296	NPC17751
Remote Similarity	0.6292	NPC469780
Remote Similarity	0.6292	NPC469768
Remote Similarity	0.6292	NPC469784
Remote Similarity	0.6292	NPC469761
Remote Similarity	0.6292	NPC469783
Remote Similarity	0.6292	NPC469767
Remote Similarity	0.6292	NPC469779
Remote Similarity	0.629	NPC469762
Remote Similarity	0.6289	NPC240088
Remote Similarity	0.6289	NPC473380
Remote Similarity	0.6283	NPC164664
Remote Similarity	0.627	NPC38736
Remote Similarity	0.6269	NPC37423
Remote Similarity	0.6269	NPC275305
Remote Similarity	0.6263	NPC54988
Remote Similarity	0.6257	NPC469766
Remote Similarity	0.625	NPC29886
Remote Similarity	0.625	NPC261195
Remote Similarity	0.625	NPC216713
Remote Similarity	0.6243	NPC204141
Remote Similarity	0.6236	NPC110126
Remote Similarity	0.6236	NPC73767
Remote Similarity	0.6235	NPC146373
Remote Similarity	0.6235	NPC245244
Remote Similarity	0.6235	NPC166424
Remote Similarity	0.623	NPC124005
Remote Similarity	0.623	NPC37548
Remote Similarity	0.6221	NPC89490
Remote Similarity	0.622	NPC84268
Remote Similarity	0.6215	NPC282247
Remote Similarity	0.6209	NPC288838
Remote Similarity	0.6207	NPC82295
Remote Similarity	0.6205	NPC68354
Remote Similarity	0.6205	NPC59269
Remote Similarity	0.6205	NPC91958
Remote Similarity	0.6201	NPC279081
Remote Similarity	0.6199	NPC75999
Remote Similarity	0.6197	NPC54981
Remote Similarity	0.6188	NPC242556
Remote Similarity	0.6186	NPC471579
Remote Similarity	0.6185	NPC475090
Remote Similarity	0.6185	NPC475105
Remote Similarity	0.6185	NPC329896
Remote Similarity	0.6178	NPC160105
Remote Similarity	0.6176	NPC52764
Remote Similarity	0.617	NPC206819
Remote Similarity	0.617	NPC318065
Remote Similarity	0.6162	NPC470233
Remote Similarity	0.6158	NPC102423
Remote Similarity	0.6158	NPC162268
Remote Similarity	0.6158	NPC311276
Remote Similarity	0.6146	NPC242209
Remote Similarity	0.6146	NPC201700
Remote Similarity	0.6132	NPC71238
Remote Similarity	0.6132	NPC116555
Remote Similarity	0.6131	NPC108011
Remote Similarity	0.6129	NPC267811
Remote Similarity	0.6126	NPC41333
Remote Similarity	0.6122	NPC248454
Remote Similarity	0.612	NPC129042
Remote Similarity	0.6111	NPC230002
Remote Similarity	0.6108	NPC53947
Remote Similarity	0.6096	NPC470507
Remote Similarity	0.6087	NPC469811
Remote Similarity	0.6085	NPC230869
Remote Similarity	0.6073	NPC40779
Remote Similarity	0.6067	NPC216159
Remote Similarity	0.6064	NPC184476
Remote Similarity	0.6062	NPC278874
Remote Similarity	0.6057	NPC22079
Remote Similarity	0.6057	NPC282398
Remote Similarity	0.6054	NPC321911
Remote Similarity	0.6051	NPC314603
Remote Similarity	0.6044	NPC42483
Remote Similarity	0.6043	NPC200214
Remote Similarity	0.6043	NPC232798
Remote Similarity	0.6043	NPC325903
Remote Similarity	0.604	NPC254762
Remote Similarity	0.6033	NPC63545
Remote Similarity	0.6032	NPC286427
Remote Similarity	0.6032	NPC212742
Remote Similarity	0.603	NPC307191
Remote Similarity	0.6023	NPC290094
Remote Similarity	0.602	NPC280297
Remote Similarity	0.602	NPC15102
Remote Similarity	0.6012	NPC143603
Remote Similarity	0.6011	NPC476219
Remote Similarity	0.6011	NPC476297
Remote Similarity	0.601	NPC11126
Remote Similarity	0.6	NPC182570
Remote Similarity	0.6	NPC201380
Remote Similarity	0.6	NPC163055
Remote Similarity	0.6	NPC476688
Remote Similarity	0.6	NPC48564
Remote Similarity	0.6	NPC41257
Remote Similarity	0.6	NPC179787
Remote Similarity	0.6	NPC56765
Remote Similarity	0.6	NPC265605
Remote Similarity	0.6	NPC476686
Remote Similarity	0.6	NPC105758
Remote Similarity	0.599	NPC90723
Remote Similarity	0.599	NPC472587
Remote Similarity	0.5979	NPC141353
Remote Similarity	0.5979	NPC51054
Remote Similarity	0.5977	NPC471313
Remote Similarity	0.5977	NPC471311
Remote Similarity	0.597	NPC165495
Remote Similarity	0.597	NPC228835
Remote Similarity	0.5969	NPC313791
Remote Similarity	0.5969	NPC208060
Remote Similarity	0.5969	NPC215584
Remote Similarity	0.5969	NPC473320
Remote Similarity	0.5969	NPC44773
Remote Similarity	0.596	NPC151939
Remote Similarity	0.5955	NPC62151
Remote Similarity	0.5952	NPC240136
Remote Similarity	0.5952	NPC297486
Remote Similarity	0.5952	NPC471402
Remote Similarity	0.595	NPC477891
Remote Similarity	0.5947	NPC216643
Remote Similarity	0.5947	NPC129721
Remote Similarity	0.5944	NPC150259
Remote Similarity	0.5938	NPC224632
Remote Similarity	0.5938	NPC16667
Remote Similarity	0.5932	NPC324611
Remote Similarity	0.593	NPC213468
Remote Similarity	0.5926	NPC207726
Remote Similarity	0.5926	NPC477815
Remote Similarity	0.5926	NPC471458
Remote Similarity	0.592	NPC202957
Remote Similarity	0.592	NPC169625
Remote Similarity	0.5918	NPC6982
Remote Similarity	0.5918	NPC89562
Remote Similarity	0.5907	NPC478184

Drug Structure

NPD2293 OpenBabel08211702172D 33 35 0 0 0 0 0 0 0 0999 V2000 1.4013 -1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5549 0.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9671 -0.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1537 1.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5659 0.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 -0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5468 1.2024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 2.0685 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 0.2024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3147 5.0685 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8147 4.2024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 4.7024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1482 1.0954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9726 -0.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 1.6092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5714 0.4954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9836 -0.3136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 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 1.5823 0.7045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 -1.3317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1701 1.5135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 30 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 6 12 2 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 24 2 0 0 0 0 9 26 2 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 25 1 0 0 0 0 13 27 2 3 0 0 0 14 28 2 3 0 0 0 14 31 1 0 0 0 0 15 26 1 0 0 0 0 15 29 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 25 32 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 31 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005469
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	71481097
ChEBI
CAS Number

Drug Properties

Molecular Weight	443.09
ALogP	0.8883
MLogP	1.79
XLogP	5.368
HDA	8
HBD	2
Rotatable Bonds	13
TPSA	100.05
RO5 Violation	1