NPASS drugs

Drug Information

Drug ID:	NPD6518
Drug Name:	Ro-25-1132
Molecular Formula:	C26H27F3N4O7S
Canonical SMILES:	FCCn1cc(C(=O)OCC2=C(C(=O)O)N3[C@@H](S2)[C@@H](C3=O)[C@@H](O)C)c(=O)c2c1c(F)c(N1CCN(CC1)C)c(c2)F
Standard InCHI:	InChI=1S/C26H27F3N4O7S/c1-12(34)17-23(36)33-21(25(37)38)16(41-24(17)33)11-40-26(39)14-10-32(4-3-27)19-13(22(14)35)9-15(28)20(18(19)29)31-7-5-30(2)6-8-31/h9-10,12,17,24,34H,3-8,11H2,1-2H3,(H,37,38)/t12-,17+,24-/m0/s1
Standard InCHIKey:	MQURHDDZDFMBHR-FPWDIPAHSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6518

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	196
0.1-0.2	1227
0.2-0.3	5727
0.3-0.4	14137
0.4-0.5	7850
0.5-0.6	1600
0.6-0.7	149
0.7-0.8	4
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	0.7644	NPC318183
Intermediate Similarity	0.7461	NPC292265
Intermediate Similarity	0.7311	NPC330683
Intermediate Similarity	0.7311	NPC329567
Remote Similarity	0.6927	NPC316141
Remote Similarity	0.6906	NPC475609
Remote Similarity	0.6768	NPC328270
Remote Similarity	0.6715	NPC302235
Remote Similarity	0.6583	NPC474058
Remote Similarity	0.6476	NPC97584
Remote Similarity	0.6471	NPC472118
Remote Similarity	0.6468	NPC472117
Remote Similarity	0.6462	NPC473815
Remote Similarity	0.6442	NPC99043
Remote Similarity	0.6442	NPC475094
Remote Similarity	0.6442	NPC218594
Remote Similarity	0.6411	NPC166169
Remote Similarity	0.6396	NPC329833
Remote Similarity	0.6376	NPC15384
Remote Similarity	0.6376	NPC244425
Remote Similarity	0.6376	NPC472542
Remote Similarity	0.6376	NPC472541
Remote Similarity	0.6373	NPC472115
Remote Similarity	0.6373	NPC472114
Remote Similarity	0.6355	NPC138293
Remote Similarity	0.6355	NPC113056
Remote Similarity	0.6354	NPC470301
Remote Similarity	0.633	NPC472539
Remote Similarity	0.633	NPC470787
Remote Similarity	0.633	NPC472540
Remote Similarity	0.6327	NPC13470
Remote Similarity	0.6313	NPC314223
Remote Similarity	0.6308	NPC14994
Remote Similarity	0.6305	NPC293458
Remote Similarity	0.6304	NPC471197
Remote Similarity	0.6298	NPC470548
Remote Similarity	0.6277	NPC471198
Remote Similarity	0.6275	NPC189116
Remote Similarity	0.6262	NPC223595
Remote Similarity	0.6262	NPC167724
Remote Similarity	0.6262	NPC224970
Remote Similarity	0.6256	NPC314186
Remote Similarity	0.6255	NPC122886
Remote Similarity	0.625	NPC139085
Remote Similarity	0.625	NPC96901
Remote Similarity	0.625	NPC214626
Remote Similarity	0.625	NPC251212
Remote Similarity	0.6239	NPC285192
Remote Similarity	0.6238	NPC474081
Remote Similarity	0.6238	NPC186669
Remote Similarity	0.6209	NPC6974
Remote Similarity	0.6207	NPC193410
Remote Similarity	0.6207	NPC36495
Remote Similarity	0.6205	NPC471680
Remote Similarity	0.6204	NPC284706
Remote Similarity	0.6197	NPC159963
Remote Similarity	0.6195	NPC478075
Remote Similarity	0.619	NPC475607
Remote Similarity	0.619	NPC264482
Remote Similarity	0.619	NPC203202
Remote Similarity	0.6176	NPC248117
Remote Similarity	0.6167	NPC470491
Remote Similarity	0.6165	NPC52059
Remote Similarity	0.6165	NPC472106
Remote Similarity	0.6165	NPC470069
Remote Similarity	0.6161	NPC14849
Remote Similarity	0.6161	NPC1464
Remote Similarity	0.6158	NPC61013
Remote Similarity	0.6158	NPC123241
Remote Similarity	0.6158	NPC113946
Remote Similarity	0.615	NPC154602
Remote Similarity	0.615	NPC243756
Remote Similarity	0.6146	NPC472120
Remote Similarity	0.6146	NPC472101
Remote Similarity	0.6143	NPC475594
Remote Similarity	0.614	NPC322621
Remote Similarity	0.6135	NPC279527
Remote Similarity	0.6135	NPC182131
Remote Similarity	0.6135	NPC214960
Remote Similarity	0.6132	NPC475761
Remote Similarity	0.6132	NPC147298
Remote Similarity	0.6132	NPC131450
Remote Similarity	0.6132	NPC182057
Remote Similarity	0.6129	NPC316405
Remote Similarity	0.6126	NPC132874
Remote Similarity	0.6126	NPC265642
Remote Similarity	0.6126	NPC138615
Remote Similarity	0.6126	NPC218733
Remote Similarity	0.6121	NPC470317
Remote Similarity	0.6114	NPC476441
Remote Similarity	0.6107	NPC151171
Remote Similarity	0.6106	NPC315388
Remote Similarity	0.6104	NPC471741
Remote Similarity	0.6103	NPC471164
Remote Similarity	0.6103	NPC475685
Remote Similarity	0.6101	NPC471196
Remote Similarity	0.6101	NPC471195
Remote Similarity	0.6101	NPC22689
Remote Similarity	0.6101	NPC105055
Remote Similarity	0.6098	NPC27904
Remote Similarity	0.6095	NPC276993
Remote Similarity	0.6095	NPC298851
Remote Similarity	0.6095	NPC293255
Remote Similarity	0.6095	NPC21752
Remote Similarity	0.6095	NPC181138
Remote Similarity	0.6095	NPC210415
Remote Similarity	0.6094	NPC477416
Remote Similarity	0.6085	NPC260075
Remote Similarity	0.6081	NPC162440
Remote Similarity	0.6077	NPC469915
Remote Similarity	0.6073	NPC25401
Remote Similarity	0.6066	NPC329338
Remote Similarity	0.6066	NPC469726
Remote Similarity	0.6066	NPC328611
Remote Similarity	0.6065	NPC52262
Remote Similarity	0.6063	NPC221687
Remote Similarity	0.6062	NPC295548
Remote Similarity	0.6056	NPC474041
Remote Similarity	0.6053	NPC472538
Remote Similarity	0.6049	NPC310403
Remote Similarity	0.6049	NPC263709
Remote Similarity	0.6049	NPC148468
Remote Similarity	0.6049	NPC63210
Remote Similarity	0.6049	NPC243673
Remote Similarity	0.6049	NPC97380
Remote Similarity	0.6044	NPC469732
Remote Similarity	0.6044	NPC98864
Remote Similarity	0.604	NPC122106
Remote Similarity	0.604	NPC285381
Remote Similarity	0.6036	NPC97100
Remote Similarity	0.6036	NPC473375
Remote Similarity	0.6035	NPC473239
Remote Similarity	0.6034	NPC478141
Remote Similarity	0.603	NPC478039
Remote Similarity	0.6027	NPC313293
Remote Similarity	0.602	NPC43477
Remote Similarity	0.6019	NPC476425
Remote Similarity	0.6019	NPC309531
Remote Similarity	0.6019	NPC472102
Remote Similarity	0.6019	NPC177261
Remote Similarity	0.6019	NPC225319
Remote Similarity	0.601	NPC470822
Remote Similarity	0.6009	NPC313345
Remote Similarity	0.6009	NPC315638
Remote Similarity	0.6009	NPC313796
Remote Similarity	0.6009	NPC314855
Remote Similarity	0.6009	NPC195787
Remote Similarity	0.6009	NPC246140
Remote Similarity	0.6009	NPC225400
Remote Similarity	0.6	NPC283783
Remote Similarity	0.6	NPC248601
Remote Similarity	0.6	NPC153694
Remote Similarity	0.6	NPC211525
Remote Similarity	0.599	NPC253667
Remote Similarity	0.599	NPC35510
Remote Similarity	0.5983	NPC470786
Remote Similarity	0.5983	NPC115588
Remote Similarity	0.5983	NPC471155
Remote Similarity	0.5983	NPC315545
Remote Similarity	0.5983	NPC314297
Remote Similarity	0.5974	NPC475359
Remote Similarity	0.5974	NPC191817
Remote Similarity	0.5971	NPC154478
Remote Similarity	0.597	NPC242000
Remote Similarity	0.5969	NPC314098
Remote Similarity	0.5965	NPC469563
Remote Similarity	0.5965	NPC314648
Remote Similarity	0.5962	NPC129624
Remote Similarity	0.596	NPC308197
Remote Similarity	0.5957	NPC472244
Remote Similarity	0.5957	NPC270241
Remote Similarity	0.5957	NPC470343
Remote Similarity	0.5955	NPC45389
Remote Similarity	0.5952	NPC470971
Remote Similarity	0.5951	NPC469536
Remote Similarity	0.5951	NPC29285
Remote Similarity	0.595	NPC105717
Remote Similarity	0.5949	NPC281104
Remote Similarity	0.5945	NPC471742
Remote Similarity	0.5936	NPC329731
Remote Similarity	0.5928	NPC203628
Remote Similarity	0.5928	NPC477526
Remote Similarity	0.5926	NPC476428
Remote Similarity	0.5921	NPC477179
Remote Similarity	0.5921	NPC41216
Remote Similarity	0.5918	NPC319645
Remote Similarity	0.5916	NPC194562
Remote Similarity	0.5915	NPC317725
Remote Similarity	0.5915	NPC317362
Remote Similarity	0.5915	NPC326407
Remote Similarity	0.5915	NPC318930
Remote Similarity	0.5915	NPC248862
Remote Similarity	0.5913	NPC476231
Remote Similarity	0.5911	NPC248782
Remote Similarity	0.5911	NPC112937
Remote Similarity	0.5907	NPC321211
Remote Similarity	0.5905	NPC314834
Remote Similarity	0.5903	NPC471512
Remote Similarity	0.5903	NPC232600
Remote Similarity	0.5902	NPC161827

Drug Structure

NPD6518 OpenBabel08211710072D 43 47 0 0 1 0 0 0 0 0999 V2000 1.6730 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0388 5.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5388 2.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0388 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5388 4.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0388 3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0388 3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5388 2.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0388 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0388 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 -1.7071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0388 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5388 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0388 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5388 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0388 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5388 -0.5000 0.0000 C 0 0 0 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 -1.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2601 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0388 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0388 3.8301 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.5388 1.2321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.5388 2.9641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.5388 4.6962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5388 2.9641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5388 1.2321 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 0.4483 -2.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0388 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2382 1.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5909 2.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5388 -2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0388 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9511 -1.3090 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5176 -2.9319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6128 1.7953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 27 1 0 0 0 0 4 32 1 0 0 0 0 5 7 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 31 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 14 2 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 40 1 0 0 0 0 12 1 1 6 0 0 0 12 34 1 0 0 0 0 13 19 1 0 0 0 0 13 22 1 0 0 0 0 14 22 1 0 0 0 0 14 26 1 0 0 0 0 15 20 2 0 0 0 0 15 28 1 0 0 0 0 16 21 2 0 0 0 0 16 41 1 0 0 0 0 17 12 1 1 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 29 1 0 0 0 0 19 32 1 0 0 0 0 20 31 1 0 0 0 0 21 25 1 0 0 0 0 21 33 1 0 0 0 0 22 35 2 0 0 0 0 23 33 1 0 0 0 0 23 36 2 0 0 0 0 24 33 1 0 0 0 0 24 41 1 6 0 0 0 25 37 2 0 0 0 0 25 38 1 0 0 0 0 26 39 2 0 0 0 0 26 40 1 0 0 0 0 34 42 1 0 0 0 0 38 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007597
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	596.16
ALogP	-0.1232
MLogP	2.67
XLogP	1.312
HDA	11
HBD	2
Rotatable Bonds	16
TPSA	156.23
RO5 Violation	1