NPASS drugs

Drug Information

Drug ID:	NPD6756
Drug Name:	Gsk-461364
Molecular Formula:	C27H28F3N5O2S
Canonical SMILES:	CN1CCN(CC1)Cc1ccc2c(c1)n(cn2)c1cc(c(s1)C(=O)N)O[C@@H](c1ccccc1C(F)(F)F)C
Standard InCHI:	InChI=1S/C27H28F3N5O2S/c1-17(19-5-3-4-6-20(19)27(28,29)30)37-23-14-24(38-25(23)26(31)36)35-16-32-21-8-7-18(13-22(21)35)15-34-11-9-33(2)10-12-34/h3-8,13-14,16-17H,9-12,15H2,1-2H3,(H2,31,36)/t17-/m1/s1
Standard InCHIKey:	ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6756

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	538
0.1-0.2	4096
0.2-0.3	9162
0.3-0.4	11895
0.4-0.5	3308
0.5-0.6	1746
0.6-0.7	145
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	0.6834	NPC187145
Remote Similarity	0.6729	NPC30540
Remote Similarity	0.6654	NPC39092
Remote Similarity	0.6549	NPC242923
Remote Similarity	0.6507	NPC316756
Remote Similarity	0.6442	NPC160666
Remote Similarity	0.6441	NPC41982
Remote Similarity	0.6431	NPC287208
Remote Similarity	0.6429	NPC315411
Remote Similarity	0.6421	NPC101350
Remote Similarity	0.6412	NPC323969
Remote Similarity	0.6406	NPC174672
Remote Similarity	0.6406	NPC174758
Remote Similarity	0.6404	NPC115595
Remote Similarity	0.6397	NPC471614
Remote Similarity	0.6394	NPC141053
Remote Similarity	0.6385	NPC315061
Remote Similarity	0.6384	NPC235685
Remote Similarity	0.6374	NPC308906
Remote Similarity	0.6367	NPC471762
Remote Similarity	0.6367	NPC315822
Remote Similarity	0.6354	NPC91868
Remote Similarity	0.6354	NPC63971
Remote Similarity	0.6316	NPC471615
Remote Similarity	0.6306	NPC66777
Remote Similarity	0.6304	NPC82548
Remote Similarity	0.6292	NPC153467
Remote Similarity	0.629	NPC472436
Remote Similarity	0.629	NPC150447
Remote Similarity	0.6278	NPC122436
Remote Similarity	0.6269	NPC157931
Remote Similarity	0.6265	NPC243850
Remote Similarity	0.626	NPC274982
Remote Similarity	0.6241	NPC472435
Remote Similarity	0.624	NPC198673
Remote Similarity	0.6219	NPC53534
Remote Similarity	0.6215	NPC280638
Remote Similarity	0.6214	NPC26543
Remote Similarity	0.6208	NPC257851
Remote Similarity	0.6207	NPC264176
Remote Similarity	0.6207	NPC471603
Remote Similarity	0.6206	NPC168911
Remote Similarity	0.6204	NPC472061
Remote Similarity	0.6203	NPC198503
Remote Similarity	0.6202	NPC152620
Remote Similarity	0.6189	NPC168209
Remote Similarity	0.6187	NPC472434
Remote Similarity	0.6185	NPC134079
Remote Similarity	0.6185	NPC314954
Remote Similarity	0.6176	NPC473186
Remote Similarity	0.6171	NPC470018
Remote Similarity	0.6169	NPC74382
Remote Similarity	0.6169	NPC206251
Remote Similarity	0.616	NPC50511
Remote Similarity	0.6157	NPC472067
Remote Similarity	0.6157	NPC472031
Remote Similarity	0.6157	NPC472066
Remote Similarity	0.6154	NPC329631
Remote Similarity	0.6145	NPC472098
Remote Similarity	0.6143	NPC107836
Remote Similarity	0.6143	NPC478011
Remote Similarity	0.6143	NPC478012
Remote Similarity	0.6143	NPC472068
Remote Similarity	0.6142	NPC239954
Remote Similarity	0.614	NPC258048
Remote Similarity	0.614	NPC260434
Remote Similarity	0.614	NPC63109
Remote Similarity	0.6137	NPC99891
Remote Similarity	0.6133	NPC469308
Remote Similarity	0.6131	NPC39370
Remote Similarity	0.613	NPC269367
Remote Similarity	0.613	NPC167860
Remote Similarity	0.613	NPC123976
Remote Similarity	0.6124	NPC257511
Remote Similarity	0.6122	NPC314176
Remote Similarity	0.6122	NPC168486
Remote Similarity	0.6122	NPC222592
Remote Similarity	0.6119	NPC243633
Remote Similarity	0.6119	NPC74619
Remote Similarity	0.6119	NPC175150
Remote Similarity	0.6117	NPC469554
Remote Similarity	0.6115	NPC470900
Remote Similarity	0.6115	NPC295452
Remote Similarity	0.6115	NPC171393
Remote Similarity	0.6113	NPC305984
Remote Similarity	0.6111	NPC227908
Remote Similarity	0.6107	NPC208284
Remote Similarity	0.6105	NPC472099
Remote Similarity	0.6102	NPC267928
Remote Similarity	0.6098	NPC477979
Remote Similarity	0.6097	NPC322482
Remote Similarity	0.6095	NPC63279
Remote Similarity	0.6094	NPC19872
Remote Similarity	0.6093	NPC75179
Remote Similarity	0.6089	NPC74575
Remote Similarity	0.6087	NPC6786
Remote Similarity	0.6082	NPC60621
Remote Similarity	0.6082	NPC280799
Remote Similarity	0.6081	NPC279589
Remote Similarity	0.608	NPC224327
Remote Similarity	0.6078	NPC474916
Remote Similarity	0.6073	NPC253675
Remote Similarity	0.6073	NPC158055
Remote Similarity	0.6073	NPC297642
Remote Similarity	0.607	NPC232727
Remote Similarity	0.6069	NPC470020
Remote Similarity	0.6069	NPC314056
Remote Similarity	0.6067	NPC250178
Remote Similarity	0.6061	NPC45048
Remote Similarity	0.6061	NPC282247
Remote Similarity	0.6058	NPC49547
Remote Similarity	0.6058	NPC196718
Remote Similarity	0.6056	NPC216507
Remote Similarity	0.6038	NPC16066
Remote Similarity	0.6038	NPC50562
Remote Similarity	0.6038	NPC314855
Remote Similarity	0.6038	NPC313796
Remote Similarity	0.6038	NPC313345
Remote Similarity	0.6038	NPC315638
Remote Similarity	0.6037	NPC115282
Remote Similarity	0.6023	NPC310211
Remote Similarity	0.6023	NPC308137
Remote Similarity	0.6022	NPC17305
Remote Similarity	0.6021	NPC56271
Remote Similarity	0.6015	NPC152768
Remote Similarity	0.6015	NPC315545
Remote Similarity	0.6015	NPC67658
Remote Similarity	0.6015	NPC314297
Remote Similarity	0.6015	NPC148183
Remote Similarity	0.6014	NPC303374
Remote Similarity	0.6013	NPC179896
Remote Similarity	0.6013	NPC477633
Remote Similarity	0.6008	NPC123839
Remote Similarity	0.6007	NPC193267
Remote Similarity	0.6007	NPC478013
Remote Similarity	0.6007	NPC17565
Remote Similarity	0.6007	NPC194740
Remote Similarity	0.6007	NPC213530
Remote Similarity	0.6	NPC477516
Remote Similarity	0.6	NPC101543
Remote Similarity	0.6	NPC132329
Remote Similarity	0.6	NPC285558
Remote Similarity	0.6	NPC476287
Remote Similarity	0.6	NPC102593
Remote Similarity	0.6	NPC216612
Remote Similarity	0.5993	NPC473187
Remote Similarity	0.5992	NPC116555
Remote Similarity	0.5985	NPC150239
Remote Similarity	0.5985	NPC295898
Remote Similarity	0.5985	NPC128115
Remote Similarity	0.5979	NPC477805
Remote Similarity	0.5979	NPC477796
Remote Similarity	0.5979	NPC477795
Remote Similarity	0.5979	NPC477806
Remote Similarity	0.5973	NPC478009
Remote Similarity	0.5973	NPC478010
Remote Similarity	0.5971	NPC184680
Remote Similarity	0.5969	NPC176538
Remote Similarity	0.5969	NPC315957
Remote Similarity	0.5964	NPC474688
Remote Similarity	0.5962	NPC118940
Remote Similarity	0.5962	NPC26679
Remote Similarity	0.5957	NPC470901
Remote Similarity	0.5955	NPC322064
Remote Similarity	0.5955	NPC62995
Remote Similarity	0.5954	NPC249583
Remote Similarity	0.5953	NPC212213
Remote Similarity	0.595	NPC470784
Remote Similarity	0.595	NPC470785
Remote Similarity	0.595	NPC474183
Remote Similarity	0.5948	NPC298436
Remote Similarity	0.5947	NPC314834
Remote Similarity	0.5946	NPC54537
Remote Similarity	0.5946	NPC470586
Remote Similarity	0.5945	NPC75609
Remote Similarity	0.5945	NPC140284
Remote Similarity	0.5941	NPC478141
Remote Similarity	0.5939	NPC315467
Remote Similarity	0.5936	NPC477420
Remote Similarity	0.5936	NPC477418
Remote Similarity	0.5933	NPC12100
Remote Similarity	0.5933	NPC169402
Remote Similarity	0.5933	NPC27041
Remote Similarity	0.5932	NPC266249
Remote Similarity	0.593	NPC478030
Remote Similarity	0.593	NPC51854
Remote Similarity	0.5929	NPC472207
Remote Similarity	0.5927	NPC477176
Remote Similarity	0.5927	NPC116622
Remote Similarity	0.5927	NPC470729
Remote Similarity	0.5927	NPC477175
Remote Similarity	0.5927	NPC470730
Remote Similarity	0.5926	NPC477533
Remote Similarity	0.5926	NPC86078
Remote Similarity	0.5926	NPC225279
Remote Similarity	0.5925	NPC146418
Remote Similarity	0.5922	NPC142385
Remote Similarity	0.5919	NPC130570
Remote Similarity	0.5919	NPC65277
Remote Similarity	0.5918	NPC116238

Drug Structure

NPD6756 OpenBabel08211710072D 40 44 0 0 1 0 0 0 0 0999 V2000 2.5472 -3.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2733 3.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2675 -0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2456 -0.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -0.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5546 -1.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9432 2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0772 3.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4073 1.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5413 3.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5413 1.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0772 1.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8092 1.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6723 2.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2382 -2.4680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9432 1.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9074 -1.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8855 -1.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2111 2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2111 1.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 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 -0.8090 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1945 -2.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9377 -3.5529 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1456 -2.5748 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5254 -3.6270 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7226 -1.1810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 2.8781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4073 2.5691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 1.5691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 1.2601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7045 -2.5823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 -2.2601 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 -1.8271 -0.1865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5316 -1.7688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 33 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 8 2 0 0 0 0 7 18 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 34 1 0 0 0 0 13 18 2 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 2 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 16 32 2 0 0 0 0 16 35 1 0 0 0 0 17 1 1 1 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 19 20 1 0 0 0 0 20 27 1 0 0 0 0 21 22 2 0 0 0 0 21 32 1 0 0 0 0 22 35 1 0 0 0 0 23 25 2 0 0 0 0 23 37 1 0 0 0 0 24 35 1 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 25 38 1 0 0 0 0 26 31 1 0 0 0 0 26 36 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 31 39 1 0 0 0 0 31 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000123
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	15983966
ChEBI
CAS Number

Drug Properties

Molecular Weight	543.19
ALogP	1.1006
MLogP	3.22
XLogP	5.108
HDA	6
HBD	1
Rotatable Bonds	14
TPSA	104.34
RO5 Violation	1