NPASS drugs

Drug Information

Drug ID:	NPD6871
Drug Name:
Molecular Formula:	C27H36F4N2O4S
Canonical SMILES:	COC[C@H](C(F)(F)F)Oc1cc(C[C@@H]2C[S@@](=O)C[C@@H]([C@H]2O)NCc2cccc(c2)C(C)(C)C)cc(c1N)F
Standard InCHI:	InChI=1S/C27H36F4N2O4S/c1-26(2,3)19-7-5-6-16(9-19)12-33-21-15-38(35)14-18(25(21)34)8-17-10-20(28)24(32)22(11-17)37-23(13-36-4)27(29,30)31/h5-7,9-11,18,21,23,25,33-34H,8,12-15,32H2,1-4H3/t18-,21+,23-,25+,38-/m1/s1
Standard InCHIKey:	FIUDDEQHPBHZBI-XPLIUGCLSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6871

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	217
0.1-0.2	1262
0.2-0.3	5188
0.3-0.4	7832
0.4-0.5	10166
0.5-0.6	5761
0.6-0.7	464
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	0.6816	NPC231163
Remote Similarity	0.6816	NPC318591
Remote Similarity	0.6684	NPC207824
Remote Similarity	0.6684	NPC60538
Remote Similarity	0.6667	NPC206372
Remote Similarity	0.6667	NPC203424
Remote Similarity	0.662	NPC246140
Remote Similarity	0.662	NPC195787
Remote Similarity	0.6616	NPC475215
Remote Similarity	0.6616	NPC108434
Remote Similarity	0.6614	NPC277669
Remote Similarity	0.6614	NPC76213
Remote Similarity	0.6564	NPC233650
Remote Similarity	0.6564	NPC475393
Remote Similarity	0.6545	NPC2295
Remote Similarity	0.6545	NPC477564
Remote Similarity	0.6531	NPC134858
Remote Similarity	0.6531	NPC284183
Remote Similarity	0.6531	NPC4138
Remote Similarity	0.6531	NPC169743
Remote Similarity	0.6531	NPC121275
Remote Similarity	0.6522	NPC475754
Remote Similarity	0.6522	NPC323204
Remote Similarity	0.6522	NPC204546
Remote Similarity	0.651	NPC80129
Remote Similarity	0.651	NPC187022
Remote Similarity	0.651	NPC150670
Remote Similarity	0.6497	NPC35627
Remote Similarity	0.6497	NPC81247
Remote Similarity	0.6497	NPC476573
Remote Similarity	0.6497	NPC195392
Remote Similarity	0.649	NPC78284
Remote Similarity	0.648	NPC293871
Remote Similarity	0.648	NPC124433
Remote Similarity	0.6477	NPC29647
Remote Similarity	0.6477	NPC203784
Remote Similarity	0.6477	NPC136112
Remote Similarity	0.6477	NPC126519
Remote Similarity	0.6477	NPC141739
Remote Similarity	0.6477	NPC170503
Remote Similarity	0.6477	NPC320242
Remote Similarity	0.6471	NPC476575
Remote Similarity	0.6467	NPC83289
Remote Similarity	0.6467	NPC189724
Remote Similarity	0.6467	NPC212850
Remote Similarity	0.6465	NPC150879
Remote Similarity	0.6465	NPC210140
Remote Similarity	0.6457	NPC328267
Remote Similarity	0.6456	NPC217294
Remote Similarity	0.6453	NPC267408
Remote Similarity	0.6444	NPC97870
Remote Similarity	0.6444	NPC247018
Remote Similarity	0.6444	NPC307123
Remote Similarity	0.6443	NPC79328
Remote Similarity	0.6436	NPC245974
Remote Similarity	0.6419	NPC473422
Remote Similarity	0.6418	NPC66341
Remote Similarity	0.6418	NPC192135
Remote Similarity	0.6418	NPC477020
Remote Similarity	0.6417	NPC247298
Remote Similarity	0.6411	NPC117717
Remote Similarity	0.6404	NPC116096
Remote Similarity	0.64	NPC109925
Remote Similarity	0.64	NPC26240
Remote Similarity	0.64	NPC477562
Remote Similarity	0.64	NPC69712
Remote Similarity	0.6398	NPC161804
Remote Similarity	0.6392	NPC37205
Remote Similarity	0.6392	NPC160931
Remote Similarity	0.639	NPC313886
Remote Similarity	0.6386	NPC329969
Remote Similarity	0.6383	NPC185838
Remote Similarity	0.6368	NPC24233
Remote Similarity	0.6368	NPC147390
Remote Similarity	0.6368	NPC473432
Remote Similarity	0.6368	NPC476571
Remote Similarity	0.6368	NPC246587
Remote Similarity	0.6368	NPC428
Remote Similarity	0.6368	NPC135538
Remote Similarity	0.6364	NPC209377
Remote Similarity	0.6359	NPC156576
Remote Similarity	0.6344	NPC328750
Remote Similarity	0.6344	NPC188163
Remote Similarity	0.6344	NPC474915
Remote Similarity	0.6344	NPC213206
Remote Similarity	0.6332	NPC42549
Remote Similarity	0.6332	NPC193853
Remote Similarity	0.6332	NPC56887
Remote Similarity	0.6332	NPC240841
Remote Similarity	0.6332	NPC223077
Remote Similarity	0.6332	NPC317272
Remote Similarity	0.6332	NPC268503
Remote Similarity	0.6332	NPC250846
Remote Similarity	0.6332	NPC256012
Remote Similarity	0.6321	NPC26601
Remote Similarity	0.6321	NPC314948
Remote Similarity	0.6316	NPC476151
Remote Similarity	0.6316	NPC191376
Remote Similarity	0.6316	NPC321505
Remote Similarity	0.6316	NPC179825
Remote Similarity	0.6311	NPC275132
Remote Similarity	0.6311	NPC248642
Remote Similarity	0.6308	NPC247639
Remote Similarity	0.6308	NPC25084
Remote Similarity	0.6308	NPC147091
Remote Similarity	0.6303	NPC256124
Remote Similarity	0.6301	NPC477160
Remote Similarity	0.6293	NPC98197
Remote Similarity	0.6293	NPC474507
Remote Similarity	0.6293	NPC126284
Remote Similarity	0.629	NPC314682
Remote Similarity	0.6289	NPC315257
Remote Similarity	0.6284	NPC478075
Remote Similarity	0.6281	NPC33507
Remote Similarity	0.628	NPC33902
Remote Similarity	0.628	NPC262725
Remote Similarity	0.628	NPC276674
Remote Similarity	0.6279	NPC472330
Remote Similarity	0.6279	NPC472329
Remote Similarity	0.6276	NPC129603
Remote Similarity	0.627	NPC253429
Remote Similarity	0.6269	NPC290759
Remote Similarity	0.6269	NPC158148
Remote Similarity	0.6269	NPC82533
Remote Similarity	0.6269	NPC266176
Remote Similarity	0.6268	NPC474059
Remote Similarity	0.6262	NPC212163
Remote Similarity	0.6257	NPC470925
Remote Similarity	0.6256	NPC285941
Remote Similarity	0.6255	NPC301501
Remote Similarity	0.625	NPC103379
Remote Similarity	0.625	NPC304659
Remote Similarity	0.625	NPC477565
Remote Similarity	0.625	NPC124657
Remote Similarity	0.625	NPC1464
Remote Similarity	0.625	NPC86144
Remote Similarity	0.6244	NPC7393
Remote Similarity	0.6244	NPC92191
Remote Similarity	0.6244	NPC478049
Remote Similarity	0.6244	NPC59028
Remote Similarity	0.6243	NPC294249
Remote Similarity	0.6238	NPC274661
Remote Similarity	0.6238	NPC11296
Remote Similarity	0.6238	NPC82457
Remote Similarity	0.6238	NPC48490
Remote Similarity	0.6238	NPC152212
Remote Similarity	0.6238	NPC175890
Remote Similarity	0.623	NPC90844
Remote Similarity	0.623	NPC325568
Remote Similarity	0.623	NPC253883
Remote Similarity	0.623	NPC95075
Remote Similarity	0.623	NPC144863
Remote Similarity	0.6224	NPC180756
Remote Similarity	0.6224	NPC323443
Remote Similarity	0.622	NPC320088
Remote Similarity	0.6219	NPC204947
Remote Similarity	0.6218	NPC151895
Remote Similarity	0.6218	NPC274026
Remote Similarity	0.6218	NPC220858
Remote Similarity	0.6218	NPC192768
Remote Similarity	0.6218	NPC97221
Remote Similarity	0.6218	NPC88249
Remote Similarity	0.6216	NPC42793
Remote Similarity	0.6216	NPC167944
Remote Similarity	0.6216	NPC231884
Remote Similarity	0.6214	NPC475479
Remote Similarity	0.6214	NPC220961
Remote Similarity	0.6214	NPC243454
Remote Similarity	0.6212	NPC158900
Remote Similarity	0.6212	NPC166014
Remote Similarity	0.6212	NPC27410
Remote Similarity	0.6212	NPC205167
Remote Similarity	0.6209	NPC191132
Remote Similarity	0.6209	NPC60295
Remote Similarity	0.6207	NPC477640
Remote Similarity	0.6207	NPC470739
Remote Similarity	0.6207	NPC225597
Remote Similarity	0.6204	NPC295676
Remote Similarity	0.6204	NPC214368
Remote Similarity	0.6202	NPC135772
Remote Similarity	0.62	NPC39103
Remote Similarity	0.62	NPC2770
Remote Similarity	0.6198	NPC7467
Remote Similarity	0.6195	NPC173416
Remote Similarity	0.6195	NPC474470
Remote Similarity	0.6195	NPC148709
Remote Similarity	0.6195	NPC222046
Remote Similarity	0.6195	NPC476577
Remote Similarity	0.6193	NPC315707
Remote Similarity	0.6193	NPC470484
Remote Similarity	0.6193	NPC65490
Remote Similarity	0.6193	NPC40389
Remote Similarity	0.6193	NPC78359
Remote Similarity	0.6193	NPC148014
Remote Similarity	0.619	NPC476567
Remote Similarity	0.619	NPC136860
Remote Similarity	0.619	NPC474904
Remote Similarity	0.619	NPC128019
Remote Similarity	0.6188	NPC475686
Remote Similarity	0.6188	NPC471306

Drug Structure

NPD6871 OpenBabel08211710072D 42 44 0 0 1 0 0 0 0 0999 V2000 -6.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7942 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2942 6.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 4.0000 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 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7942 4.5000 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 -5.1962 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7942 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 -0.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 -0.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 S 0 0 2 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 0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 16 1 0 0 0 0 7 19 2 0 0 0 0 8 17 1 0 0 0 0 9 16 2 0 0 0 0 9 19 1 0 0 0 0 10 17 2 0 0 0 0 10 20 1 0 0 0 0 11 17 1 0 0 0 0 11 22 2 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 15 21 1 0 0 0 0 15 38 1 0 0 0 0 18 8 1 6 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 24 2 0 0 0 0 20 28 1 0 0 0 0 21 25 1 0 0 0 0 21 33 1 6 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 13 1 6 0 0 0 23 27 1 0 0 0 0 23 37 1 0 0 0 0 24 32 1 0 0 0 0 25 34 1 1 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 32 39 1 0 0 0 0 32 40 1 0 0 0 0 33 41 1 0 0 0 0 34 42 1 0 0 0 0 38 35 2 1 0 0 0 M END $$$$

External Identifiers

TTD	DIB018011
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	51003469
ChEBI
CAS Number

Drug Properties

Molecular Weight	560.23
ALogP	0.6866
MLogP	3.22
XLogP	5.886
HDA	5
HBD	3
Rotatable Bonds	21
TPSA	113.02
RO5 Violation	2