NPASS drugs

Drug Information

Drug ID:	NPD6260
Drug Name:	Ro-23-7777
Molecular Formula:	C25H28FN5O6S
Canonical SMILES:	CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)/C=N/[C@@H]1C(=O)N3[C@@H]1SC([C@@H]3C(=O)O)(C)C)c(c2)F
Standard InCHI:	InChI=1S/C25H28FN5O6S/c1-4-29-11-14(23(34)35)19(32)13-9-15(26)17(10-16(13)29)30-7-5-28(6-8-30)12-27-18-21(33)31-20(24(36)37)25(2,3)38-22(18)31/h9-12,18,20,22H,4-8H2,1-3H3,(H,34,35)(H,36,37)/b27-12+/t18-,20+,22-/m1/s1
Standard InCHIKey:	UOFXCEAFNKACFF-KSPHSFFSSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6260

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	250
0.1-0.2	1870
0.2-0.3	10958
0.3-0.4	13081
0.4-0.5	3011
0.5-0.6	1574
0.6-0.7	137
0.7-0.8	9
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	0.7778	NPC318183
Intermediate Similarity	0.7778	NPC292265
Intermediate Similarity	0.7233	NPC472540
Intermediate Similarity	0.7233	NPC470787
Intermediate Similarity	0.7233	NPC472539
Intermediate Similarity	0.7214	NPC316141
Intermediate Similarity	0.7198	NPC472541
Intermediate Similarity	0.7198	NPC472542
Intermediate Similarity	0.7059	NPC473815
Remote Similarity	0.6974	NPC113056
Remote Similarity	0.6974	NPC138293
Remote Similarity	0.695	NPC475607
Remote Similarity	0.6915	NPC474081
Remote Similarity	0.69	NPC475594
Remote Similarity	0.6866	NPC330683
Remote Similarity	0.6866	NPC329567
Remote Similarity	0.6837	NPC295548
Remote Similarity	0.6832	NPC14849
Remote Similarity	0.6802	NPC328270
Remote Similarity	0.6798	NPC475761
Remote Similarity	0.6798	NPC474041
Remote Similarity	0.6792	NPC471199
Remote Similarity	0.6789	NPC285192
Remote Similarity	0.6774	NPC225400
Remote Similarity	0.6743	NPC472538
Remote Similarity	0.6743	NPC471155
Remote Similarity	0.6743	NPC470786
Remote Similarity	0.6735	NPC154478
Remote Similarity	0.6733	NPC328611
Remote Similarity	0.6729	NPC106118
Remote Similarity	0.6716	NPC182057
Remote Similarity	0.6716	NPC131450
Remote Similarity	0.6716	NPC147298
Remote Similarity	0.6712	NPC270241
Remote Similarity	0.6683	NPC475685
Remote Similarity	0.6633	NPC84317
Remote Similarity	0.6569	NPC248862
Remote Similarity	0.6569	NPC470548
Remote Similarity	0.6549	NPC15384
Remote Similarity	0.6549	NPC244425
Remote Similarity	0.6528	NPC13470
Remote Similarity	0.6524	NPC150308
Remote Similarity	0.6517	NPC471130
Remote Similarity	0.6509	NPC471195
Remote Similarity	0.6509	NPC471196
Remote Similarity	0.6508	NPC207554
Remote Similarity	0.6507	NPC302235
Remote Similarity	0.6502	NPC472118
Remote Similarity	0.6482	NPC36495
Remote Similarity	0.6476	NPC471197
Remote Similarity	0.6468	NPC189116
Remote Similarity	0.6447	NPC471198
Remote Similarity	0.6429	NPC285923
Remote Similarity	0.6418	NPC88970
Remote Similarity	0.6418	NPC472117
Remote Similarity	0.6404	NPC472115
Remote Similarity	0.6404	NPC472114
Remote Similarity	0.6392	NPC324445
Remote Similarity	0.639	NPC355
Remote Similarity	0.6387	NPC470301
Remote Similarity	0.6387	NPC471164
Remote Similarity	0.6376	NPC248601
Remote Similarity	0.6348	NPC475609
Remote Similarity	0.6345	NPC154602
Remote Similarity	0.6344	NPC471741
Remote Similarity	0.6337	NPC293458
Remote Similarity	0.6316	NPC122553
Remote Similarity	0.6313	NPC202812
Remote Similarity	0.6308	NPC478039
Remote Similarity	0.6302	NPC468984
Remote Similarity	0.63	NPC6865
Remote Similarity	0.63	NPC153980
Remote Similarity	0.63	NPC471194
Remote Similarity	0.63	NPC471193
Remote Similarity	0.6293	NPC315388
Remote Similarity	0.629	NPC98864
Remote Similarity	0.6289	NPC470822
Remote Similarity	0.6287	NPC27904
Remote Similarity	0.6256	NPC72956
Remote Similarity	0.625	NPC471191
Remote Similarity	0.6238	NPC475094
Remote Similarity	0.6237	NPC471680
Remote Similarity	0.6231	NPC285381
Remote Similarity	0.6223	NPC207428
Remote Similarity	0.6214	NPC167724
Remote Similarity	0.6214	NPC223595
Remote Similarity	0.6214	NPC224970
Remote Similarity	0.6211	NPC300299
Remote Similarity	0.621	NPC472116
Remote Similarity	0.6209	NPC166169
Remote Similarity	0.6207	NPC474058
Remote Similarity	0.6205	NPC314186
Remote Similarity	0.62	NPC295021
Remote Similarity	0.6198	NPC83214
Remote Similarity	0.6197	NPC97584
Remote Similarity	0.6195	NPC470491
Remote Similarity	0.6188	NPC61013
Remote Similarity	0.6188	NPC123241
Remote Similarity	0.6165	NPC279527
Remote Similarity	0.6165	NPC214960
Remote Similarity	0.6158	NPC193410
Remote Similarity	0.6154	NPC248782
Remote Similarity	0.615	NPC470317
Remote Similarity	0.6147	NPC147983
Remote Similarity	0.6147	NPC177996
Remote Similarity	0.6147	NPC471192
Remote Similarity	0.6143	NPC471944
Remote Similarity	0.6128	NPC478141
Remote Similarity	0.6127	NPC248117
Remote Similarity	0.6127	NPC225319
Remote Similarity	0.6117	NPC471124
Remote Similarity	0.6108	NPC113946
Remote Similarity	0.6101	NPC92803
Remote Similarity	0.6098	NPC476231
Remote Similarity	0.6089	NPC143325
Remote Similarity	0.6085	NPC218594
Remote Similarity	0.6085	NPC314098
Remote Similarity	0.6085	NPC99043
Remote Similarity	0.6071	NPC478040
Remote Similarity	0.6055	NPC313293
Remote Similarity	0.6051	NPC471574
Remote Similarity	0.6051	NPC43477
Remote Similarity	0.6039	NPC52059
Remote Similarity	0.6039	NPC470069
Remote Similarity	0.6037	NPC14994
Remote Similarity	0.6032	NPC194562
Remote Similarity	0.6029	NPC211525
Remote Similarity	0.6029	NPC104345
Remote Similarity	0.6029	NPC153694
Remote Similarity	0.602	NPC243756
Remote Similarity	0.6019	NPC472120
Remote Similarity	0.6019	NPC329338
Remote Similarity	0.6019	NPC472101
Remote Similarity	0.6019	NPC469726
Remote Similarity	0.6018	NPC476252
Remote Similarity	0.6018	NPC198401
Remote Similarity	0.6018	NPC221687
Remote Similarity	0.6009	NPC18890
Remote Similarity	0.6009	NPC284706
Remote Similarity	0.6008	NPC122886
Remote Similarity	0.6	NPC300596
Remote Similarity	0.6	NPC316746
Remote Similarity	0.6	NPC475359
Remote Similarity	0.6	NPC191817
Remote Similarity	0.6	NPC237649
Remote Similarity	0.6	NPC471122
Remote Similarity	0.5991	NPC473239
Remote Similarity	0.5991	NPC473375
Remote Similarity	0.5991	NPC97100
Remote Similarity	0.5991	NPC476441
Remote Similarity	0.5991	NPC329833
Remote Similarity	0.599	NPC316104
Remote Similarity	0.599	NPC162417
Remote Similarity	0.5989	NPC472244
Remote Similarity	0.5989	NPC470343
Remote Similarity	0.5983	NPC477416
Remote Similarity	0.5973	NPC57398
Remote Similarity	0.5972	NPC177261
Remote Similarity	0.5971	NPC309531
Remote Similarity	0.5971	NPC472102
Remote Similarity	0.5971	NPC68650
Remote Similarity	0.597	NPC144691
Remote Similarity	0.5969	NPC2823
Remote Similarity	0.5962	NPC186669
Remote Similarity	0.5962	NPC472106
Remote Similarity	0.5961	NPC478076
Remote Similarity	0.596	NPC136002
Remote Similarity	0.5955	NPC117244
Remote Similarity	0.5955	NPC473763
Remote Similarity	0.5947	NPC477432
Remote Similarity	0.5947	NPC477179
Remote Similarity	0.5943	NPC469529
Remote Similarity	0.5939	NPC478075
Remote Similarity	0.5938	NPC218733
Remote Similarity	0.5938	NPC265642
Remote Similarity	0.5938	NPC132874
Remote Similarity	0.5938	NPC138615
Remote Similarity	0.5935	NPC6974
Remote Similarity	0.5933	NPC182131
Remote Similarity	0.5926	NPC159963
Remote Similarity	0.5924	NPC291962
Remote Similarity	0.5924	NPC177684
Remote Similarity	0.5922	NPC63210
Remote Similarity	0.5922	NPC97380
Remote Similarity	0.5922	NPC243673
Remote Similarity	0.5922	NPC148468
Remote Similarity	0.5922	NPC310403
Remote Similarity	0.5922	NPC263709
Remote Similarity	0.5921	NPC477178
Remote Similarity	0.5921	NPC477181
Remote Similarity	0.5921	NPC254850
Remote Similarity	0.5921	NPC477180
Remote Similarity	0.5918	NPC472243
Remote Similarity	0.5918	NPC315051
Remote Similarity	0.5918	NPC242933
Remote Similarity	0.5915	NPC264482
Remote Similarity	0.5915	NPC203202
Remote Similarity	0.5913	NPC204867
Remote Similarity	0.5911	NPC122106
Remote Similarity	0.5911	NPC117032

Drug Structure

NPD6260 OpenBabel08211709092D 40 44 0 0 1 0 0 0 0 0999 V2000 4.4662 -7.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 -6.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3461 -0.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 -2.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0532 -1.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8284 -2.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1745 -3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2426 -4.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3980 -6.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9157 -4.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3640 -6.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4674 -3.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9497 -4.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5015 -3.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6228 -5.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 1.9511 0.0000 C 0 0 1 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 2 0 0 0 0 0 0 0 0 0 8.0711 -7.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7262 -2.0520 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 -0.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 -1.1554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6909 -5.9157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7944 -2.5696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5887 -5.1392 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 7.8122 -8.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0370 -6.8122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4680 3.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0032 1.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 1.9511 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.7441 -7.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 0.6128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 29 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 7 30 1 0 0 0 0 8 30 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 29 1 0 0 0 0 12 27 2 0 0 0 0 12 28 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 19 1 0 0 0 0 14 23 1 0 0 0 0 15 17 2 0 0 0 0 15 26 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 27 1 6 0 0 0 19 32 2 0 0 0 0 20 24 1 1 0 0 0 20 25 1 0 0 0 0 20 31 1 0 0 0 0 21 31 1 0 0 0 0 21 33 2 0 0 0 0 22 31 1 0 0 0 0 22 38 1 6 0 0 0 23 34 2 0 0 0 0 23 35 1 0 0 0 0 24 36 2 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 35 39 1 0 0 0 0 37 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016759
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	545.17
ALogP	-0.2646
MLogP	2.78
XLogP	2.257
HDA	11
HBD	2
Rotatable Bonds	12
TPSA	159.36
RO5 Violation	1