NPASS drugs

Drug Information

Drug ID:	NPD2724
Drug Name:	Verdinexor
Molecular Formula:	C18H12F6N6O
Canonical SMILES:	OC(=NNc1ccccn1)/C=C 1cnc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Standard InCHI:	InChI=1S/C18H12F6N6O/c19-17(20,21)12-7-11(8-13(9-12)18(22,23)24)16-26-10-30(29-16)6-4-15(31)28-27-14-3-1-2-5-25-14/h1-10H,(H,25,27)(H,28,31)/b6-4-
Standard InCHIKey:	OPAKEJZFFCECPN-XQRVVYSFSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2724

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	726
0.1-0.2	10200
0.2-0.3	13403
0.3-0.4	3569
0.4-0.5	1647
0.5-0.6	1138
0.6-0.7	205
0.7-0.8	2
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	0.7582	NPC317054
Intermediate Similarity	0.7005	NPC471603
Remote Similarity	0.6868	NPC120070
Remote Similarity	0.6847	NPC469308
Remote Similarity	0.6845	NPC49217
Remote Similarity	0.6774	NPC470203
Remote Similarity	0.6754	NPC471579
Remote Similarity	0.6744	NPC471322
Remote Similarity	0.674	NPC282531
Remote Similarity	0.672	NPC470204
Remote Similarity	0.6717	NPC472289
Remote Similarity	0.6682	NPC130570
Remote Similarity	0.6667	NPC92796
Remote Similarity	0.6667	NPC159856
Remote Similarity	0.6667	NPC135141
Remote Similarity	0.6647	NPC256893
Remote Similarity	0.6647	NPC101165
Remote Similarity	0.6612	NPC105818
Remote Similarity	0.6612	NPC24678
Remote Similarity	0.6596	NPC225018
Remote Similarity	0.6585	NPC84268
Remote Similarity	0.6576	NPC470233
Remote Similarity	0.6566	NPC91958
Remote Similarity	0.6556	NPC190296
Remote Similarity	0.6543	NPC122141
Remote Similarity	0.6538	NPC143872
Remote Similarity	0.6529	NPC27740
Remote Similarity	0.6484	NPC314372
Remote Similarity	0.6474	NPC89490
Remote Similarity	0.6448	NPC63545
Remote Similarity	0.6437	NPC329896
Remote Similarity	0.6437	NPC475090
Remote Similarity	0.6437	NPC475105
Remote Similarity	0.6435	NPC62995
Remote Similarity	0.6432	NPC108011
Remote Similarity	0.6415	NPC116555
Remote Similarity	0.6413	NPC114209
Remote Similarity	0.6413	NPC469811
Remote Similarity	0.6413	NPC201380
Remote Similarity	0.6413	NPC179787
Remote Similarity	0.64	NPC282398
Remote Similarity	0.6395	NPC146373
Remote Similarity	0.6395	NPC166424
Remote Similarity	0.6395	NPC245244
Remote Similarity	0.6378	NPC321911
Remote Similarity	0.6374	NPC290094
Remote Similarity	0.6369	NPC143603
Remote Similarity	0.6368	NPC215584
Remote Similarity	0.6368	NPC44773
Remote Similarity	0.6364	NPC25008
Remote Similarity	0.6364	NPC73952
Remote Similarity	0.6364	NPC16659
Remote Similarity	0.6364	NPC469760
Remote Similarity	0.6364	NPC259644
Remote Similarity	0.6364	NPC469786
Remote Similarity	0.6364	NPC469765
Remote Similarity	0.6364	NPC469763
Remote Similarity	0.6364	NPC325903
Remote Similarity	0.6359	NPC288838
Remote Similarity	0.6353	NPC48564
Remote Similarity	0.6353	NPC265605
Remote Similarity	0.6353	NPC182570
Remote Similarity	0.6343	NPC282247
Remote Similarity	0.634	NPC164664
Remote Similarity	0.6337	NPC476322
Remote Similarity	0.6332	NPC307191
Remote Similarity	0.633	NPC211572
Remote Similarity	0.633	NPC212376
Remote Similarity	0.633	NPC70922
Remote Similarity	0.633	NPC80597
Remote Similarity	0.633	NPC75540
Remote Similarity	0.6324	NPC471957
Remote Similarity	0.6324	NPC470111
Remote Similarity	0.6322	NPC471313
Remote Similarity	0.6322	NPC471311
Remote Similarity	0.6313	NPC96102
Remote Similarity	0.6313	NPC265710
Remote Similarity	0.631	NPC471402
Remote Similarity	0.631	NPC240136
Remote Similarity	0.631	NPC297486
Remote Similarity	0.631	NPC469975
Remote Similarity	0.6307	NPC69914
Remote Similarity	0.6304	NPC204141
Remote Similarity	0.6296	NPC469785
Remote Similarity	0.6293	NPC304187
Remote Similarity	0.6293	NPC477166
Remote Similarity	0.6283	NPC131718
Remote Similarity	0.6278	NPC105127
Remote Similarity	0.6278	NPC84911
Remote Similarity	0.6271	NPC324611
Remote Similarity	0.6264	NPC469767
Remote Similarity	0.6264	NPC469761
Remote Similarity	0.6264	NPC469784
Remote Similarity	0.6264	NPC469768
Remote Similarity	0.6264	NPC469779
Remote Similarity	0.6264	NPC202957
Remote Similarity	0.6264	NPC169625
Remote Similarity	0.6264	NPC469780
Remote Similarity	0.6264	NPC469783
Remote Similarity	0.6263	NPC129721
Remote Similarity	0.6263	NPC236711
Remote Similarity	0.6263	NPC240088
Remote Similarity	0.6263	NPC469762
Remote Similarity	0.6263	NPC473380
Remote Similarity	0.6257	NPC53947
Remote Similarity	0.6256	NPC267811
Remote Similarity	0.625	NPC476131
Remote Similarity	0.6243	NPC476297
Remote Similarity	0.6243	NPC476219
Remote Similarity	0.623	NPC469766
Remote Similarity	0.6229	NPC306397
Remote Similarity	0.6223	NPC216713
Remote Similarity	0.6222	NPC261195
Remote Similarity	0.6222	NPC29886
Remote Similarity	0.6219	NPC48938
Remote Similarity	0.6218	NPC478184
Remote Similarity	0.6209	NPC110126
Remote Similarity	0.6209	NPC73767
Remote Similarity	0.6205	NPC63751
Remote Similarity	0.6205	NPC278874
Remote Similarity	0.6198	NPC279918
Remote Similarity	0.6193	NPC208060
Remote Similarity	0.6188	NPC314102
Remote Similarity	0.6188	NPC251722
Remote Similarity	0.6188	NPC125746
Remote Similarity	0.6185	NPC46358
Remote Similarity	0.6182	NPC27802
Remote Similarity	0.6181	NPC59269
Remote Similarity	0.618	NPC82295
Remote Similarity	0.6175	NPC279081
Remote Similarity	0.6173	NPC194411
Remote Similarity	0.617	NPC40070
Remote Similarity	0.6169	NPC477891
Remote Similarity	0.6167	NPC116622
Remote Similarity	0.6166	NPC478185
Remote Similarity	0.6166	NPC282231
Remote Similarity	0.6154	NPC49954
Remote Similarity	0.6154	NPC169433
Remote Similarity	0.6154	NPC160105
Remote Similarity	0.6154	NPC474561
Remote Similarity	0.615	NPC176199
Remote Similarity	0.615	NPC215795
Remote Similarity	0.6146	NPC56765
Remote Similarity	0.6146	NPC293487
Remote Similarity	0.6146	NPC300238
Remote Similarity	0.6142	NPC105758
Remote Similarity	0.6142	NPC476686
Remote Similarity	0.6142	NPC476688
Remote Similarity	0.6142	NPC470498
Remote Similarity	0.6136	NPC212125
Remote Similarity	0.6135	NPC473342
Remote Similarity	0.6135	NPC477167
Remote Similarity	0.6134	NPC311276
Remote Similarity	0.6134	NPC317105
Remote Similarity	0.6134	NPC97367
Remote Similarity	0.6134	NPC102423
Remote Similarity	0.6134	NPC194640
Remote Similarity	0.6134	NPC90723
Remote Similarity	0.6134	NPC478182
Remote Similarity	0.6134	NPC162268
Remote Similarity	0.6122	NPC201700
Remote Similarity	0.6103	NPC280864
Remote Similarity	0.6103	NPC41333
Remote Similarity	0.6103	NPC17751
Remote Similarity	0.6099	NPC150259
Remote Similarity	0.6099	NPC65408
Remote Similarity	0.6098	NPC254762
Remote Similarity	0.6094	NPC216643
Remote Similarity	0.6087	NPC230002
Remote Similarity	0.608	NPC37423
Remote Similarity	0.608	NPC75999
Remote Similarity	0.608	NPC275305
Remote Similarity	0.6079	NPC107160
Remote Similarity	0.6073	NPC38736
Remote Similarity	0.6071	NPC54988
Remote Similarity	0.6071	NPC478183
Remote Similarity	0.6071	NPC168702
Remote Similarity	0.6071	NPC125659
Remote Similarity	0.6066	NPC265576
Remote Similarity	0.6062	NPC230869
Remote Similarity	0.6058	NPC324149
Remote Similarity	0.6057	NPC52764
Remote Similarity	0.6056	NPC330326
Remote Similarity	0.6054	NPC476454
Remote Similarity	0.6051	NPC40779
Remote Similarity	0.6043	NPC86288
Remote Similarity	0.604	NPC24864
Remote Similarity	0.6037	NPC476465
Remote Similarity	0.6034	NPC329825
Remote Similarity	0.6032	NPC37548
Remote Similarity	0.6032	NPC124005
Remote Similarity	0.6032	NPC187951
Remote Similarity	0.603	NPC314603
Remote Similarity	0.6021	NPC200214
Remote Similarity	0.602	NPC68354
Remote Similarity	0.602	NPC274229
Remote Similarity	0.6011	NPC471312
Remote Similarity	0.601	NPC286427
Remote Similarity	0.601	NPC316910
Remote Similarity	0.601	NPC144114

Drug Structure

NPD2724 OpenBabel08211702552D 33 35 0 0 0 0 0 0 0 0999 V2000 6.1482 1.0954 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 5.1537 1.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -1.0181 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 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 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 3.1646 1.4090 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 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 14 2 0 0 0 0 4 6 2 0 0 0 0 4 15 1 0 0 0 0 5 25 2 0 0 0 0 6 30 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 26 2 0 0 0 0 10 30 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 25 1 0 0 0 0 14 27 1 0 0 0 0 15 28 2 3 0 0 0 15 31 1 0 0 0 0 16 26 1 0 0 0 0 16 29 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 29 30 1 0 0 0 0 31 33 1 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	442.10
ALogP	1.5475
MLogP	2.01
XLogP	6.89
HDA	7
HBD	2
Rotatable Bonds	14
TPSA	88.22
RO5 Violation	1