NPASS drugs

Drug Information

Drug ID:	NPD6707
Drug Name:
Molecular Formula:	C27H18F9N3O2
Canonical SMILES:	OC(=N[C@@H]1N=C(c2ccccc2)c2c(N(C1=O)CC(F)(F)F)cccc2)Cc1ccc(cc1C(F)(F)F)C(F)(F)F
Standard InCHI:	InChI=1S/C27H18F9N3O2/c28-25(29,30)14-39-20-9-5-4-8-18(20)22(15-6-2-1-3-7-15)38-23(24(39)41)37-21(40)12-16-10-11-17(26(31,32)33)13-19(16)27(34,35)36/h1-11,13,23H,12,14H2,(H,37,40)/t23-/m1/s1
Standard InCHIKey:	VVCYJFVTVHMTBV-HSZRJFAPSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6707

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	233
0.1-0.2	1395
0.2-0.3	8735
0.3-0.4	12912
0.4-0.5	4677
0.5-0.6	2590
0.6-0.7	337
0.7-0.8	11
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	0.7484	NPC254798
Intermediate Similarity	0.729	NPC325599
Intermediate Similarity	0.7161	NPC184437
Intermediate Similarity	0.7126	NPC104345
Intermediate Similarity	0.7105	NPC476950
Intermediate Similarity	0.7101	NPC88970
Intermediate Similarity	0.7048	NPC471132
Intermediate Similarity	0.7018	NPC471130
Intermediate Similarity	0.7	NPC289776
Intermediate Similarity	0.7	NPC191863
Intermediate Similarity	0.7	NPC133470
Remote Similarity	0.6892	NPC192209
Remote Similarity	0.6848	NPC212799
Remote Similarity	0.6842	NPC68650
Remote Similarity	0.6802	NPC476231
Remote Similarity	0.6761	NPC355
Remote Similarity	0.6735	NPC296163
Remote Similarity	0.663	NPC94752
Remote Similarity	0.6626	NPC243162
Remote Similarity	0.6622	NPC187036
Remote Similarity	0.6604	NPC476685
Remote Similarity	0.6604	NPC476689
Remote Similarity	0.6604	NPC476687
Remote Similarity	0.6582	NPC9856
Remote Similarity	0.6556	NPC471743
Remote Similarity	0.6556	NPC313449
Remote Similarity	0.6524	NPC315051
Remote Similarity	0.65	NPC53044
Remote Similarity	0.649	NPC147957
Remote Similarity	0.649	NPC470544
Remote Similarity	0.6489	NPC276430
Remote Similarity	0.6488	NPC470440
Remote Similarity	0.6486	NPC307396
Remote Similarity	0.6477	NPC189116
Remote Similarity	0.6477	NPC476118
Remote Similarity	0.6467	NPC205652
Remote Similarity	0.6461	NPC317430
Remote Similarity	0.6453	NPC281094
Remote Similarity	0.6448	NPC91179
Remote Similarity	0.6447	NPC470545
Remote Similarity	0.6433	NPC66936
Remote Similarity	0.6432	NPC165495
Remote Similarity	0.6409	NPC469938
Remote Similarity	0.6405	NPC228515
Remote Similarity	0.6405	NPC470546
Remote Similarity	0.6402	NPC122553
Remote Similarity	0.6393	NPC248462
Remote Similarity	0.6386	NPC22082
Remote Similarity	0.6386	NPC186284
Remote Similarity	0.6383	NPC18890
Remote Similarity	0.6379	NPC477157
Remote Similarity	0.6379	NPC477156
Remote Similarity	0.6378	NPC19679
Remote Similarity	0.6364	NPC478077
Remote Similarity	0.6359	NPC471944
Remote Similarity	0.6358	NPC470550
Remote Similarity	0.6347	NPC238499
Remote Similarity	0.6344	NPC228835
Remote Similarity	0.6339	NPC64436
Remote Similarity	0.6323	NPC317564
Remote Similarity	0.6316	NPC92803
Remote Similarity	0.6316	NPC117244
Remote Similarity	0.6316	NPC288232
Remote Similarity	0.6316	NPC473763
Remote Similarity	0.6312	NPC111428
Remote Similarity	0.6312	NPC473322
Remote Similarity	0.6307	NPC471122
Remote Similarity	0.6304	NPC474041
Remote Similarity	0.6303	NPC287358
Remote Similarity	0.6302	NPC195314
Remote Similarity	0.6301	NPC117032
Remote Similarity	0.6296	NPC213629
Remote Similarity	0.6292	NPC478182
Remote Similarity	0.6292	NPC271734
Remote Similarity	0.6291	NPC276949
Remote Similarity	0.6291	NPC35850
Remote Similarity	0.629	NPC470205
Remote Similarity	0.6289	NPC250476
Remote Similarity	0.6287	NPC471574
Remote Similarity	0.6286	NPC84317
Remote Similarity	0.6284	NPC302790
Remote Similarity	0.6282	NPC475915
Remote Similarity	0.6282	NPC71684
Remote Similarity	0.628	NPC300299
Remote Similarity	0.6279	NPC288445
Remote Similarity	0.6278	NPC63751
Remote Similarity	0.6276	NPC178681
Remote Similarity	0.6273	NPC226662
Remote Similarity	0.6271	NPC143457
Remote Similarity	0.6271	NPC27904
Remote Similarity	0.627	NPC15840
Remote Similarity	0.6265	NPC83214
Remote Similarity	0.6264	NPC161861
Remote Similarity	0.6257	NPC470003
Remote Similarity	0.6257	NPC472294
Remote Similarity	0.6257	NPC471124
Remote Similarity	0.6257	NPC478186
Remote Similarity	0.625	NPC129721
Remote Similarity	0.625	NPC299594
Remote Similarity	0.625	NPC222029
Remote Similarity	0.6243	NPC17059
Remote Similarity	0.6243	NPC280548
Remote Similarity	0.6237	NPC113626
Remote Similarity	0.6236	NPC194881
Remote Similarity	0.6236	NPC478185
Remote Similarity	0.6236	NPC16667
Remote Similarity	0.6235	NPC255447
Remote Similarity	0.6235	NPC231382
Remote Similarity	0.6235	NPC116519
Remote Similarity	0.623	NPC189812
Remote Similarity	0.623	NPC243716
Remote Similarity	0.623	NPC329688
Remote Similarity	0.6229	NPC207726
Remote Similarity	0.6228	NPC472243
Remote Similarity	0.6221	NPC237649
Remote Similarity	0.6221	NPC300596
Remote Similarity	0.6221	NPC109787
Remote Similarity	0.6218	NPC316582
Remote Similarity	0.6216	NPC11126
Remote Similarity	0.6215	NPC293487
Remote Similarity	0.6209	NPC158129
Remote Similarity	0.6199	NPC264589
Remote Similarity	0.6196	NPC24594
Remote Similarity	0.6196	NPC475607
Remote Similarity	0.6196	NPC472122
Remote Similarity	0.6196	NPC325479
Remote Similarity	0.6194	NPC220698
Remote Similarity	0.6194	NPC264580
Remote Similarity	0.6193	NPC94167
Remote Similarity	0.6193	NPC285469
Remote Similarity	0.6193	NPC172937
Remote Similarity	0.619	NPC312092
Remote Similarity	0.618	NPC255229
Remote Similarity	0.618	NPC315368
Remote Similarity	0.618	NPC81229
Remote Similarity	0.6178	NPC471196
Remote Similarity	0.6178	NPC471195
Remote Similarity	0.6178	NPC95783
Remote Similarity	0.6176	NPC311330
Remote Similarity	0.6176	NPC136002
Remote Similarity	0.6175	NPC472123
Remote Similarity	0.6175	NPC307640
Remote Similarity	0.6175	NPC477976
Remote Similarity	0.6175	NPC471294
Remote Similarity	0.6175	NPC34508
Remote Similarity	0.6173	NPC314431
Remote Similarity	0.6171	NPC259644
Remote Similarity	0.6171	NPC25008
Remote Similarity	0.6171	NPC469763
Remote Similarity	0.6171	NPC73952
Remote Similarity	0.6171	NPC469786
Remote Similarity	0.6171	NPC469765
Remote Similarity	0.6171	NPC469760
Remote Similarity	0.6168	NPC314102
Remote Similarity	0.6168	NPC251722
Remote Similarity	0.6167	NPC477975
Remote Similarity	0.6162	NPC326575
Remote Similarity	0.6162	NPC474081
Remote Similarity	0.6162	NPC14325
Remote Similarity	0.6162	NPC151939
Remote Similarity	0.6162	NPC28848
Remote Similarity	0.6158	NPC469762
Remote Similarity	0.6154	NPC65080
Remote Similarity	0.6154	NPC194411
Remote Similarity	0.6154	NPC471199
Remote Similarity	0.615	NPC471191
Remote Similarity	0.6149	NPC478079
Remote Similarity	0.6149	NPC40070
Remote Similarity	0.6146	NPC478157
Remote Similarity	0.6141	NPC470548
Remote Similarity	0.6141	NPC475594
Remote Similarity	0.6138	NPC476319
Remote Similarity	0.6138	NPC133003
Remote Similarity	0.6138	NPC15102
Remote Similarity	0.6136	NPC70922
Remote Similarity	0.6136	NPC212376
Remote Similarity	0.6136	NPC211572
Remote Similarity	0.6136	NPC80597
Remote Similarity	0.6136	NPC75540
Remote Similarity	0.6133	NPC278887
Remote Similarity	0.6133	NPC478183
Remote Similarity	0.6131	NPC169433
Remote Similarity	0.6131	NPC295548
Remote Similarity	0.6129	NPC133261
Remote Similarity	0.6129	NPC213468
Remote Similarity	0.6129	NPC475761
Remote Similarity	0.6125	NPC122718
Remote Similarity	0.6125	NPC474926
Remote Similarity	0.6124	NPC154478
Remote Similarity	0.6124	NPC67056
Remote Similarity	0.6122	NPC212213
Remote Similarity	0.6122	NPC470499
Remote Similarity	0.6121	NPC313352
Remote Similarity	0.612	NPC126492
Remote Similarity	0.6119	NPC471155
Remote Similarity	0.6118	NPC308197
Remote Similarity	0.6111	NPC278451
Remote Similarity	0.6111	NPC194640
Remote Similarity	0.6111	NPC197680
Remote Similarity	0.6111	NPC478184

Drug Structure

NPD6707 OpenBabel08211710072D 42 45 0 0 1 0 0 0 0 0999 V2000 -0.5000 -5.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -4.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -4.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0896 -2.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 -1.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -3.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -3.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 -2.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5791 -0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6389 -2.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3191 -3.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2535 -1.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5888 -2.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -3.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9337 -1.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2940 -3.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4010 -1.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9086 -1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 -0.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2786 -1.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -2.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6235 -0.7818 0.0000 C 0 0 2 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 -0.1294 1.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9742 -4.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2034 -0.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2042 2.7244 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6968 2.2905 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1266 1.6525 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.1967 -4.9770 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2412 -4.6822 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.9491 -3.7795 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9364 0.0554 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.1589 -0.9196 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5232 0.1083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5984 -0.5593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4010 -1.7568 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 -2.9838 -2.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4339 0.9010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6640 -2.9810 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 6 1 0 0 0 0 3 7 2 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 15 2 0 0 0 0 7 15 1 0 0 0 0 8 18 2 0 0 0 0 9 20 2 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 25 1 0 0 0 0 14 39 1 0 0 0 0 15 22 1 0 0 0 0 16 19 2 0 0 0 0 17 26 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 19 27 1 0 0 0 0 20 39 1 0 0 0 0 21 37 2 3 0 0 0 21 40 1 0 0 0 0 22 38 2 0 0 0 0 23 24 1 0 0 0 0 23 37 1 1 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 41 2 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 27 35 1 0 0 0 0 27 36 1 0 0 0 0 40 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC012138
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9851380
ChEBI
CAS Number

Drug Properties

Molecular Weight	587.13
ALogP	2.6563
MLogP	2.89
XLogP	10.368
HDA	5
HBD	1
Rotatable Bonds	18
TPSA	65.26
RO5 Violation	1