NPASS drugs

Drug Information

Drug ID:	NPD7686
Drug Name:
Molecular Formula:	C32H35F3N4O5S
Canonical SMILES:	CCCS(=O)(=O)N1CCN(CC1)Cc1ccc(cc1)N=C(c1ccc(cc1)c1cc(ccc1OC(F)(F)F)N=C(C1CC1)O)O
Standard InCHI:	InChI=1S/C32H35F3N4O5S/c1-2-19-45(42,43)39-17-15-38(16-18-39)21-22-3-11-26(12-4-22)36-30(40)24-7-5-23(6-8-24)28-20-27(37-31(41)25-9-10-25)13-14-29(28)44-32(33,34)35/h3-8,11-14,20,25H,2,9-10,15-19,21H2,1H3,(H,36,40)(H,37,41)
Standard InCHIKey:	MAQDQJWCSSCURR-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7686

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	324
0.1-0.2	1593
0.2-0.3	8917
0.3-0.4	4181
0.4-0.5	11811
0.5-0.6	3556
0.6-0.7	506
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	0.702	NPC276674
Intermediate Similarity	0.702	NPC33902
Remote Similarity	0.695	NPC320088
Remote Similarity	0.6923	NPC285941
Remote Similarity	0.6818	NPC190461
Remote Similarity	0.6818	NPC260118
Remote Similarity	0.6784	NPC192939
Remote Similarity	0.6784	NPC215747
Remote Similarity	0.6768	NPC265383
Remote Similarity	0.6754	NPC289776
Remote Similarity	0.6754	NPC133470
Remote Similarity	0.6754	NPC191863
Remote Similarity	0.6749	NPC474904
Remote Similarity	0.6716	NPC28425
Remote Similarity	0.6701	NPC473432
Remote Similarity	0.67	NPC311936
Remote Similarity	0.6667	NPC119579
Remote Similarity	0.665	NPC78284
Remote Similarity	0.6636	NPC478074
Remote Similarity	0.6634	NPC249405
Remote Similarity	0.6585	NPC296742
Remote Similarity	0.6585	NPC312531
Remote Similarity	0.6569	NPC219170
Remote Similarity	0.6569	NPC180253
Remote Similarity	0.6557	NPC311357
Remote Similarity	0.6557	NPC52801
Remote Similarity	0.6552	NPC276060
Remote Similarity	0.6542	NPC472111
Remote Similarity	0.6537	NPC224293
Remote Similarity	0.6524	NPC245974
Remote Similarity	0.6522	NPC141915
Remote Similarity	0.6522	NPC280964
Remote Similarity	0.6522	NPC114335
Remote Similarity	0.6515	NPC66573
Remote Similarity	0.6505	NPC247298
Remote Similarity	0.6505	NPC112676
Remote Similarity	0.6502	NPC179704
Remote Similarity	0.6495	NPC264166
Remote Similarity	0.6495	NPC221864
Remote Similarity	0.6495	NPC118832
Remote Similarity	0.6495	NPC329708
Remote Similarity	0.6495	NPC274291
Remote Similarity	0.6495	NPC165349
Remote Similarity	0.6495	NPC47059
Remote Similarity	0.6488	NPC69213
Remote Similarity	0.6481	NPC470931
Remote Similarity	0.6462	NPC27410
Remote Similarity	0.6462	NPC205255
Remote Similarity	0.6462	NPC119649
Remote Similarity	0.6462	NPC271388
Remote Similarity	0.6462	NPC235143
Remote Similarity	0.6462	NPC166014
Remote Similarity	0.6462	NPC230956
Remote Similarity	0.6456	NPC22928
Remote Similarity	0.6445	NPC17677
Remote Similarity	0.6436	NPC287588
Remote Similarity	0.6436	NPC254798
Remote Similarity	0.6432	NPC471489
Remote Similarity	0.6429	NPC162653
Remote Similarity	0.6429	NPC79402
Remote Similarity	0.6429	NPC60186
Remote Similarity	0.6429	NPC80759
Remote Similarity	0.6414	NPC288430
Remote Similarity	0.6411	NPC203972
Remote Similarity	0.6411	NPC476565
Remote Similarity	0.641	NPC216816
Remote Similarity	0.6406	NPC26601
Remote Similarity	0.64	NPC471315
Remote Similarity	0.64	NPC471314
Remote Similarity	0.64	NPC280272
Remote Similarity	0.6398	NPC234318
Remote Similarity	0.6396	NPC1229
Remote Similarity	0.6396	NPC324144
Remote Similarity	0.6394	NPC28510
Remote Similarity	0.6392	NPC29647
Remote Similarity	0.6382	NPC205421
Remote Similarity	0.6382	NPC306555
Remote Similarity	0.6382	NPC158376
Remote Similarity	0.6382	NPC117188
Remote Similarity	0.6382	NPC474931
Remote Similarity	0.6382	NPC12053
Remote Similarity	0.6382	NPC310894
Remote Similarity	0.6382	NPC145832
Remote Similarity	0.6382	NPC81218
Remote Similarity	0.6381	NPC29472
Remote Similarity	0.6377	NPC477186
Remote Similarity	0.6373	NPC10730
Remote Similarity	0.6373	NPC10875
Remote Similarity	0.6373	NPC315257
Remote Similarity	0.6372	NPC223427
Remote Similarity	0.6372	NPC473460
Remote Similarity	0.6372	NPC159101
Remote Similarity	0.6368	NPC168153
Remote Similarity	0.6364	NPC112206
Remote Similarity	0.6364	NPC136508
Remote Similarity	0.6364	NPC306843
Remote Similarity	0.6364	NPC259350
Remote Similarity	0.6364	NPC41122
Remote Similarity	0.6364	NPC196447
Remote Similarity	0.6364	NPC96603
Remote Similarity	0.6364	NPC212794
Remote Similarity	0.6364	NPC294244
Remote Similarity	0.6364	NPC253043
Remote Similarity	0.6364	NPC202605
Remote Similarity	0.6364	NPC477563
Remote Similarity	0.6364	NPC223236
Remote Similarity	0.6364	NPC13504
Remote Similarity	0.6364	NPC318805
Remote Similarity	0.6364	NPC78222
Remote Similarity	0.6359	NPC79328
Remote Similarity	0.6354	NPC326316
Remote Similarity	0.6354	NPC81733
Remote Similarity	0.6345	NPC204179
Remote Similarity	0.6344	NPC470925
Remote Similarity	0.634	NPC123323
Remote Similarity	0.634	NPC26850
Remote Similarity	0.6338	NPC212163
Remote Similarity	0.6329	NPC21425
Remote Similarity	0.6327	NPC177404
Remote Similarity	0.6321	NPC474188
Remote Similarity	0.6321	NPC18614
Remote Similarity	0.6321	NPC275027
Remote Similarity	0.6318	NPC208284
Remote Similarity	0.6316	NPC476151
Remote Similarity	0.6314	NPC473540
Remote Similarity	0.6313	NPC233650
Remote Similarity	0.6311	NPC313886
Remote Similarity	0.6311	NPC476202
Remote Similarity	0.6303	NPC85381
Remote Similarity	0.6301	NPC469589
Remote Similarity	0.63	NPC298979
Remote Similarity	0.629	NPC189724
Remote Similarity	0.629	NPC83289
Remote Similarity	0.629	NPC212850
Remote Similarity	0.629	NPC314113
Remote Similarity	0.6284	NPC193777
Remote Similarity	0.6281	NPC209377
Remote Similarity	0.6281	NPC169743
Remote Similarity	0.6281	NPC134858
Remote Similarity	0.6279	NPC295676
Remote Similarity	0.6276	NPC476572
Remote Similarity	0.6275	NPC222592
Remote Similarity	0.6275	NPC168486
Remote Similarity	0.6271	NPC477066
Remote Similarity	0.6269	NPC52475
Remote Similarity	0.6269	NPC476568
Remote Similarity	0.6267	NPC36229
Remote Similarity	0.6267	NPC164374
Remote Similarity	0.6267	NPC476581
Remote Similarity	0.6267	NPC137929
Remote Similarity	0.6267	NPC473422
Remote Similarity	0.6267	NPC16452
Remote Similarity	0.6262	NPC195538
Remote Similarity	0.6256	NPC204828
Remote Similarity	0.6256	NPC184026
Remote Similarity	0.6256	NPC99659
Remote Similarity	0.6256	NPC172765
Remote Similarity	0.6256	NPC189266
Remote Similarity	0.6256	NPC249797
Remote Similarity	0.6256	NPC2413
Remote Similarity	0.6256	NPC295691
Remote Similarity	0.6256	NPC302001
Remote Similarity	0.6256	NPC110416
Remote Similarity	0.6256	NPC39701
Remote Similarity	0.6256	NPC469817
Remote Similarity	0.6256	NPC276588
Remote Similarity	0.6256	NPC127674
Remote Similarity	0.6256	NPC54379
Remote Similarity	0.6256	NPC278799
Remote Similarity	0.6256	NPC207757
Remote Similarity	0.6256	NPC5238
Remote Similarity	0.6256	NPC193949
Remote Similarity	0.6256	NPC325871
Remote Similarity	0.6256	NPC122463
Remote Similarity	0.6255	NPC478080
Remote Similarity	0.625	NPC42549
Remote Similarity	0.625	NPC317272
Remote Similarity	0.625	NPC477565
Remote Similarity	0.625	NPC103379
Remote Similarity	0.625	NPC249996
Remote Similarity	0.625	NPC256012
Remote Similarity	0.625	NPC223077
Remote Similarity	0.625	NPC35627
Remote Similarity	0.625	NPC268503
Remote Similarity	0.625	NPC195392
Remote Similarity	0.625	NPC477888
Remote Similarity	0.625	NPC56887
Remote Similarity	0.625	NPC250846
Remote Similarity	0.625	NPC476573
Remote Similarity	0.625	NPC240841
Remote Similarity	0.625	NPC81247
Remote Similarity	0.625	NPC193853
Remote Similarity	0.6245	NPC478081
Remote Similarity	0.6244	NPC315498
Remote Similarity	0.6244	NPC230942
Remote Similarity	0.6238	NPC312872
Remote Similarity	0.6234	NPC209174
Remote Similarity	0.6233	NPC329793
Remote Similarity	0.6233	NPC11017
Remote Similarity	0.623	NPC90844

Drug Structure

NPD7686 OpenBabel08211712032D 47 51 0 0 0 0 0 0 0 0999 V2000 -0.8660 2.5000 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 4.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6340 11.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 12.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 8.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 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 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 11.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 8.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3660 6.5622 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.5000 7.0622 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 5.1962 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 3.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 9.5263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 10.3923 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 10.5000 6.0622 0.0000 O 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 8.5000 2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 9.5263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 19 1 0 0 0 0 3 11 1 0 0 0 0 3 22 2 0 0 0 0 4 12 2 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 2 0 0 0 0 6 8 2 0 0 0 0 6 23 1 0 0 0 0 7 24 2 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 10 25 1 0 0 0 0 11 26 2 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 39 1 0 0 0 0 19 45 1 0 0 0 0 20 27 2 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 23 28 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 26 36 1 0 0 0 0 27 37 1 0 0 0 0 28 29 2 0 0 0 0 29 44 1 0 0 0 0 30 36 2 3 0 0 0 30 40 1 0 0 0 0 31 37 2 3 0 0 0 31 41 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 44 1 0 0 0 0 39 45 1 0 0 0 0 40 46 1 0 0 0 0 41 47 1 0 0 0 0 42 45 2 0 0 0 0 43 45 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009143
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	57339445
ChEBI
CAS Number

Drug Properties

Molecular Weight	644.23
ALogP	1.1974
MLogP	3.55
XLogP	7.47
HDA	8
HBD	2
Rotatable Bonds	18
TPSA	123.41
RO5 Violation	2