NPASS drugs

Drug Information

Drug ID:	NPD8061
Drug Name:
Molecular Formula:	C37H43F3N6O7S2
Canonical SMILES:	COc1ccc2c(c1C)nc(cc2O[C@H]1CCN2[C@@H](C1)C(=N[C@@]1(C[C@H]1/C=C/CCCCN(C2=O)C)C(=NS(=O)(=O)C1(C)CC1)O)O)c1scc(n1)C(F)(F)F
Standard InCHI:	InChI=1S/C37H43F3N6O7S2/c1-21-27(52-4)11-10-24-28(18-25(41-30(21)24)32-42-29(20-54-32)37(38,39)40)53-23-12-16-46-26(17-23)31(47)43-36(33(48)44-55(50,51)35(2)13-14-35)19-22(36)9-7-5-6-8-15-45(3)34(46)49/h7,9-11,18,20,22-23,26H,5-6,8,12-17,19H2,1-4H3,(H,43,47)(H,44,48)/b9-7+/t22-,23+,26+,36-/m1/s1
Standard InCHIKey:	YEPBUHWNLNKZBW-FDVAVYTKSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8061

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	505
0.1-0.2	3250
0.2-0.3	9790
0.3-0.4	9929
0.4-0.5	5194
0.5-0.6	1920
0.6-0.7	302
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	0.6988	NPC469589
Remote Similarity	0.6902	NPC469594
Remote Similarity	0.6854	NPC99891
Remote Similarity	0.6811	NPC471080
Remote Similarity	0.6811	NPC469592
Remote Similarity	0.68	NPC472111
Remote Similarity	0.668	NPC475910
Remote Similarity	0.668	NPC470931
Remote Similarity	0.6654	NPC174672
Remote Similarity	0.6654	NPC474183
Remote Similarity	0.6629	NPC110151
Remote Similarity	0.6628	NPC310118
Remote Similarity	0.6617	NPC184680
Remote Similarity	0.6593	NPC470784
Remote Similarity	0.6593	NPC470785
Remote Similarity	0.6591	NPC153467
Remote Similarity	0.659	NPC128115
Remote Similarity	0.6588	NPC174758
Remote Similarity	0.6576	NPC264176
Remote Similarity	0.6564	NPC148183
Remote Similarity	0.6564	NPC152768
Remote Similarity	0.6553	NPC21638
Remote Similarity	0.6552	NPC213530
Remote Similarity	0.6552	NPC193267
Remote Similarity	0.6535	NPC476106
Remote Similarity	0.6534	NPC11017
Remote Similarity	0.6533	NPC472434
Remote Similarity	0.6527	NPC477533
Remote Similarity	0.6506	NPC473105
Remote Similarity	0.6502	NPC477532
Remote Similarity	0.6492	NPC79293
Remote Similarity	0.6492	NPC279401
Remote Similarity	0.6475	NPC133609
Remote Similarity	0.6475	NPC305984
Remote Similarity	0.6475	NPC315893
Remote Similarity	0.6475	NPC316110
Remote Similarity	0.6475	NPC313587
Remote Similarity	0.6452	NPC189079
Remote Similarity	0.645	NPC303658
Remote Similarity	0.6448	NPC251036
Remote Similarity	0.6441	NPC197881
Remote Similarity	0.6437	NPC274982
Remote Similarity	0.6434	NPC167860
Remote Similarity	0.6434	NPC123976
Remote Similarity	0.6434	NPC62069
Remote Similarity	0.6431	NPC315061
Remote Similarity	0.6419	NPC315411
Remote Similarity	0.6417	NPC475085
Remote Similarity	0.6417	NPC475112
Remote Similarity	0.6417	NPC291535
Remote Similarity	0.6414	NPC471303
Remote Similarity	0.6412	NPC79386
Remote Similarity	0.6407	NPC469554
Remote Similarity	0.6406	NPC472435
Remote Similarity	0.6404	NPC2497
Remote Similarity	0.6403	NPC329747
Remote Similarity	0.6396	NPC284685
Remote Similarity	0.6396	NPC472436
Remote Similarity	0.6395	NPC14877
Remote Similarity	0.6395	NPC145178
Remote Similarity	0.6395	NPC475350
Remote Similarity	0.6392	NPC223427
Remote Similarity	0.6389	NPC72211
Remote Similarity	0.6386	NPC140284
Remote Similarity	0.6386	NPC75609
Remote Similarity	0.6384	NPC470889
Remote Similarity	0.6379	NPC249662
Remote Similarity	0.6379	NPC222592
Remote Similarity	0.6379	NPC168486
Remote Similarity	0.6378	NPC232727
Remote Similarity	0.6378	NPC470586
Remote Similarity	0.6374	NPC183407
Remote Similarity	0.6371	NPC219664
Remote Similarity	0.637	NPC475253
Remote Similarity	0.6367	NPC118832
Remote Similarity	0.6367	NPC47059
Remote Similarity	0.6367	NPC329708
Remote Similarity	0.6367	NPC165349
Remote Similarity	0.6367	NPC264166
Remote Similarity	0.6367	NPC274291
Remote Similarity	0.6357	NPC287208
Remote Similarity	0.6354	NPC81939
Remote Similarity	0.6353	NPC295898
Remote Similarity	0.6352	NPC216507
Remote Similarity	0.6349	NPC70956
Remote Similarity	0.6349	NPC243834
Remote Similarity	0.6332	NPC115282
Remote Similarity	0.6331	NPC475666
Remote Similarity	0.6328	NPC162484
Remote Similarity	0.6328	NPC200836
Remote Similarity	0.6327	NPC477861
Remote Similarity	0.6322	NPC472098
Remote Similarity	0.6322	NPC26679
Remote Similarity	0.6322	NPC203168
Remote Similarity	0.632	NPC473185
Remote Similarity	0.6318	NPC316756
Remote Similarity	0.6316	NPC60621
Remote Similarity	0.6314	NPC470900
Remote Similarity	0.631	NPC70259
Remote Similarity	0.631	NPC477531
Remote Similarity	0.6306	NPC473449
Remote Similarity	0.6305	NPC134079
Remote Similarity	0.6296	NPC252251
Remote Similarity	0.6296	NPC314954
Remote Similarity	0.6296	NPC476997
Remote Similarity	0.6296	NPC194740
Remote Similarity	0.6293	NPC82548
Remote Similarity	0.6292	NPC280272
Remote Similarity	0.6291	NPC131486
Remote Similarity	0.629	NPC206251
Remote Similarity	0.629	NPC74382
Remote Similarity	0.6287	NPC321592
Remote Similarity	0.6287	NPC101543
Remote Similarity	0.6287	NPC54803
Remote Similarity	0.6287	NPC475196
Remote Similarity	0.6285	NPC100734
Remote Similarity	0.6285	NPC267928
Remote Similarity	0.6285	NPC88923
Remote Similarity	0.6285	NPC315634
Remote Similarity	0.628	NPC314176
Remote Similarity	0.6279	NPC474145
Remote Similarity	0.6279	NPC475841
Remote Similarity	0.6277	NPC295228
Remote Similarity	0.6276	NPC478013
Remote Similarity	0.6273	NPC476996
Remote Similarity	0.6273	NPC209174
Remote Similarity	0.6273	NPC476998
Remote Similarity	0.627	NPC205934
Remote Similarity	0.627	NPC43787
Remote Similarity	0.6265	NPC53144
Remote Similarity	0.6263	NPC478030
Remote Similarity	0.626	NPC48353
Remote Similarity	0.625	NPC8022
Remote Similarity	0.625	NPC476044
Remote Similarity	0.625	NPC201508
Remote Similarity	0.625	NPC267423
Remote Similarity	0.625	NPC476999
Remote Similarity	0.625	NPC470901
Remote Similarity	0.625	NPC170114
Remote Similarity	0.625	NPC470799
Remote Similarity	0.6246	NPC478012
Remote Similarity	0.6246	NPC478011
Remote Similarity	0.6245	NPC97746
Remote Similarity	0.6245	NPC81175
Remote Similarity	0.6245	NPC11464
Remote Similarity	0.6241	NPC277351
Remote Similarity	0.6236	NPC476994
Remote Similarity	0.6231	NPC162748
Remote Similarity	0.623	NPC283152
Remote Similarity	0.6229	NPC260909
Remote Similarity	0.6227	NPC477516
Remote Similarity	0.6223	NPC39092
Remote Similarity	0.6222	NPC24370
Remote Similarity	0.6222	NPC319232
Remote Similarity	0.6215	NPC469390
Remote Similarity	0.6213	NPC223409
Remote Similarity	0.6213	NPC95240
Remote Similarity	0.6212	NPC470549
Remote Similarity	0.6211	NPC329793
Remote Similarity	0.6211	NPC121772
Remote Similarity	0.6209	NPC475816
Remote Similarity	0.6207	NPC185782
Remote Similarity	0.6207	NPC227824
Remote Similarity	0.6207	NPC209769
Remote Similarity	0.6206	NPC472067
Remote Similarity	0.6206	NPC472031
Remote Similarity	0.6206	NPC472066
Remote Similarity	0.6204	NPC96584
Remote Similarity	0.6204	NPC255800
Remote Similarity	0.6202	NPC469440
Remote Similarity	0.6201	NPC188400
Remote Similarity	0.62	NPC110741
Remote Similarity	0.6199	NPC34580
Remote Similarity	0.6199	NPC118559
Remote Similarity	0.6199	NPC304307
Remote Similarity	0.6199	NPC124920
Remote Similarity	0.6197	NPC244543
Remote Similarity	0.6196	NPC476995
Remote Similarity	0.6192	NPC193777
Remote Similarity	0.6192	NPC472068
Remote Similarity	0.619	NPC160666
Remote Similarity	0.618	NPC298436
Remote Similarity	0.618	NPC473179
Remote Similarity	0.6178	NPC470930
Remote Similarity	0.6178	NPC137929
Remote Similarity	0.6178	NPC164374
Remote Similarity	0.6178	NPC285558
Remote Similarity	0.6176	NPC100547
Remote Similarity	0.6174	NPC478074
Remote Similarity	0.6172	NPC314056
Remote Similarity	0.6168	NPC474192
Remote Similarity	0.6168	NPC475720
Remote Similarity	0.6165	NPC124300
Remote Similarity	0.6162	NPC200888
Remote Similarity	0.6162	NPC153400
Remote Similarity	0.6157	NPC472099
Remote Similarity	0.6154	NPC322135
Remote Similarity	0.6154	NPC118776
Remote Similarity	0.6149	NPC237901
Remote Similarity	0.6149	NPC195788

Drug Structure

NPD8061 OpenBabel08211712032D 57 63 0 0 1 0 0 0 0 0999 V2000 5.1787 -5.1485 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 -0.3053 -2.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7121 -6.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3543 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3917 0.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8871 1.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9918 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0825 2.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -2.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1153 -3.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0506 -1.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 0.0000 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 -1.2339 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0513 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9858 -0.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0485 -1.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6072 3.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0989 -1.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6467 -4.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0999 2.7588 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5178 -0.8775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5819 -2.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5805 -2.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9865 -0.0682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6474 -4.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0492 -1.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1363 -2.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1139 -3.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0239 0.9312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5798 -2.4588 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 0.7146 -1.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9667 -3.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9644 -3.5253 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.5238 -2.6276 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.8994 -4.4557 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1132 -3.3803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1974 -3.2452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6240 1.8477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 -1.7320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5192 -0.9523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0065 1.1171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1145 -2.4626 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 3.1801 -5.2233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5171 -0.8401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1369 -1.6283 0.0000 S 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 3.6587 0.3591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 35 1 0 0 0 0 3 45 1 0 0 0 0 4 52 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 15 1 0 0 0 0 9 22 1 0 0 0 0 10 11 2 0 0 0 0 10 24 1 0 0 0 0 11 27 1 0 0 0 0 12 16 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 35 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 17 23 1 0 0 0 0 18 25 2 0 0 0 0 18 28 1 0 0 0 0 19 22 1 0 0 0 0 19 36 1 0 0 0 0 20 29 2 0 0 0 0 20 54 1 0 0 0 0 21 27 2 0 0 0 0 21 30 1 0 0 0 0 22 36 1 6 0 0 0 23 53 1 1 0 0 0 24 28 2 0 0 0 0 24 30 1 0 0 0 0 25 32 1 0 0 0 0 25 41 1 0 0 0 0 26 17 1 6 0 0 0 26 31 1 0 0 0 0 26 46 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 37 1 0 0 0 0 29 42 1 0 0 0 0 30 41 2 0 0 0 0 31 43 2 3 0 0 0 31 47 1 0 0 0 0 32 42 2 0 0 0 0 32 54 1 0 0 0 0 33 44 2 3 0 0 0 33 48 1 0 0 0 0 34 45 1 0 0 0 0 34 46 1 0 0 0 0 34 49 2 0 0 0 0 35 55 1 0 0 0 0 36 33 1 6 0 0 0 36 43 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 44 55 1 0 0 0 0 47 56 1 0 0 0 0 48 57 1 0 0 0 0 50 55 2 0 0 0 0 51 55 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010538
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	71768520
ChEBI
CAS Number

Drug Properties

Molecular Weight	804.26
ALogP	-0.1109
MLogP	3.55
XLogP	5.739
HDA	11
HBD	2
Rotatable Bonds	17
TPSA	203.73
RO5 Violation	2