NPASS drugs

Drug Information

Drug ID:	NPD7167
Drug Name:	Ro-25-4835
Molecular Formula:	C29H26F2N6O9S
Canonical SMILES:	N#CCC(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=N[C@H]1CCN(C1)c1c(F)cc2c(c1F)n(cc(c2=O)C(=O)O)C1CC1)O)O
Standard InCHI:	InChI=1S/C29H26F2N6O9S/c30-17-7-15-22(36(14-1-2-14)9-16(24(15)39)27(41)42)19(31)23(17)35-6-4-13(8-35)33-29(45)46-10-12-11-47-26-20(34-18(38)3-5-32)25(40)37(26)21(12)28(43)44/h7,9,13-14,20,26H,1-4,6,8,10-11H2,(H,33,45)(H,34,38)(H,41,42)(H,43,44)/t13-,20+,26+/m0/s1
Standard InCHIKey:	UTMBXIHIDJLCKA-JCKKSSKCSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7167

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	253
0.1-0.2	1817
0.2-0.3	9046
0.3-0.4	14335
0.4-0.5	3832
0.5-0.6	1541
0.6-0.7	63
0.7-0.8	3
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	0.725	NPC292265
Intermediate Similarity	0.7079	NPC318183
Intermediate Similarity	0.7067	NPC316141
Remote Similarity	0.6816	NPC330683
Remote Similarity	0.6816	NPC329567
Remote Similarity	0.6528	NPC473815
Remote Similarity	0.6482	NPC13470
Remote Similarity	0.6416	NPC295548
Remote Similarity	0.6383	NPC475609
Remote Similarity	0.6368	NPC471199
Remote Similarity	0.6368	NPC15384
Remote Similarity	0.6368	NPC244425
Remote Similarity	0.636	NPC225400
Remote Similarity	0.6355	NPC131450
Remote Similarity	0.6355	NPC147298
Remote Similarity	0.6355	NPC182057
Remote Similarity	0.6332	NPC472538
Remote Similarity	0.6332	NPC471155
Remote Similarity	0.6332	NPC470786
Remote Similarity	0.6308	NPC14849
Remote Similarity	0.6304	NPC270241
Remote Similarity	0.6298	NPC471197
Remote Similarity	0.6291	NPC328611
Remote Similarity	0.6281	NPC471680
Remote Similarity	0.6271	NPC471198
Remote Similarity	0.6268	NPC328270
Remote Similarity	0.6268	NPC189116
Remote Similarity	0.6262	NPC475607
Remote Similarity	0.6256	NPC315388
Remote Similarity	0.6239	NPC302235
Remote Similarity	0.6239	NPC106118
Remote Similarity	0.6233	NPC474081
Remote Similarity	0.622	NPC293458
Remote Similarity	0.6215	NPC248862
Remote Similarity	0.6215	NPC475594
Remote Similarity	0.6204	NPC475761
Remote Similarity	0.6204	NPC474041
Remote Similarity	0.6203	NPC248601
Remote Similarity	0.6202	NPC154478
Remote Similarity	0.6181	NPC468984
Remote Similarity	0.6178	NPC472540
Remote Similarity	0.6178	NPC472539
Remote Similarity	0.6178	NPC470787
Remote Similarity	0.6175	NPC475685
Remote Similarity	0.6164	NPC285192
Remote Similarity	0.6164	NPC97584
Remote Similarity	0.615	NPC472542
Remote Similarity	0.615	NPC472541
Remote Similarity	0.6133	NPC202812
Remote Similarity	0.6111	NPC122553
Remote Similarity	0.6106	NPC84317
Remote Similarity	0.6099	NPC471196
Remote Similarity	0.6099	NPC471195
Remote Similarity	0.6089	NPC314186
Remote Similarity	0.6077	NPC123241
Remote Similarity	0.6047	NPC355
Remote Similarity	0.6043	NPC98864
Remote Similarity	0.6043	NPC471944
Remote Similarity	0.6038	NPC113056
Remote Similarity	0.6038	NPC138293
Remote Similarity	0.6034	NPC471741
Remote Similarity	0.6029	NPC478039
Remote Similarity	0.6025	NPC477416
Remote Similarity	0.6019	NPC27904
Remote Similarity	0.6019	NPC474058
Remote Similarity	0.6	NPC472118
Remote Similarity	0.5991	NPC470548
Remote Similarity	0.5982	NPC475094
Remote Similarity	0.5981	NPC472115
Remote Similarity	0.5981	NPC472114
Remote Similarity	0.5967	NPC478141
Remote Similarity	0.5966	NPC473239
Remote Similarity	0.5965	NPC472116
Remote Similarity	0.5964	NPC150308
Remote Similarity	0.5962	NPC285381
Remote Similarity	0.5962	NPC122106
Remote Similarity	0.5961	NPC322878
Remote Similarity	0.5955	NPC166169
Remote Similarity	0.5953	NPC167724
Remote Similarity	0.5953	NPC224970
Remote Similarity	0.5953	NPC223595
Remote Similarity	0.5951	NPC324445
Remote Similarity	0.5941	NPC471164
Remote Similarity	0.5938	NPC14994
Remote Similarity	0.5936	NPC186669
Remote Similarity	0.5935	NPC470069
Remote Similarity	0.5935	NPC471130
Remote Similarity	0.5935	NPC52059
Remote Similarity	0.5924	NPC61013
Remote Similarity	0.5923	NPC476252
Remote Similarity	0.5922	NPC283783
Remote Similarity	0.5915	NPC472117
Remote Similarity	0.5915	NPC476231
Remote Similarity	0.5915	NPC88970
Remote Similarity	0.5913	NPC248782
Remote Similarity	0.5911	NPC314388
Remote Similarity	0.5911	NPC315283
Remote Similarity	0.5909	NPC99043
Remote Similarity	0.5909	NPC6974
Remote Similarity	0.5909	NPC218594
Remote Similarity	0.5897	NPC329833
Remote Similarity	0.5897	NPC469563
Remote Similarity	0.5896	NPC36495
Remote Similarity	0.5896	NPC193410
Remote Similarity	0.5887	NPC192674
Remote Similarity	0.5882	NPC313867
Remote Similarity	0.5882	NPC316008
Remote Similarity	0.5874	NPC105717
Remote Similarity	0.5872	NPC471191
Remote Similarity	0.5869	NPC248117
Remote Similarity	0.5862	NPC470301
Remote Similarity	0.5862	NPC471574
Remote Similarity	0.5861	NPC472789
Remote Similarity	0.5859	NPC129909
Remote Similarity	0.5858	NPC471193
Remote Similarity	0.5858	NPC471194
Remote Similarity	0.5856	NPC270301
Remote Similarity	0.5854	NPC470822
Remote Similarity	0.5854	NPC314358
Remote Similarity	0.5854	NPC122886
Remote Similarity	0.5851	NPC471192
Remote Similarity	0.5849	NPC104345
Remote Similarity	0.5845	NPC317725
Remote Similarity	0.5845	NPC326407
Remote Similarity	0.5844	NPC218733
Remote Similarity	0.5844	NPC138615
Remote Similarity	0.5844	NPC132874
Remote Similarity	0.5844	NPC265642
Remote Similarity	0.5837	NPC314223
Remote Similarity	0.583	NPC159963
Remote Similarity	0.5822	NPC263709
Remote Similarity	0.5822	NPC97380
Remote Similarity	0.5822	NPC310403
Remote Similarity	0.5822	NPC243673
Remote Similarity	0.5822	NPC63210
Remote Similarity	0.5822	NPC148468
Remote Similarity	0.5817	NPC300596
Remote Similarity	0.5817	NPC237649
Remote Similarity	0.5816	NPC72956
Remote Similarity	0.5815	NPC5630
Remote Similarity	0.5813	NPC207554
Remote Similarity	0.5808	NPC315893
Remote Similarity	0.5808	NPC313587
Remote Similarity	0.5808	NPC316110
Remote Similarity	0.5805	NPC478040
Remote Similarity	0.58	NPC248283
Remote Similarity	0.5799	NPC293255
Remote Similarity	0.5799	NPC181138
Remote Similarity	0.5799	NPC21752
Remote Similarity	0.5799	NPC251212
Remote Similarity	0.5799	NPC139085
Remote Similarity	0.5799	NPC210415
Remote Similarity	0.5799	NPC276993
Remote Similarity	0.5799	NPC298851
Remote Similarity	0.5799	NPC214626
Remote Similarity	0.5796	NPC329731
Remote Similarity	0.5792	NPC153980
Remote Similarity	0.5792	NPC6865
Remote Similarity	0.5789	NPC203628
Remote Similarity	0.5787	NPC143325
Remote Similarity	0.5783	NPC198401
Remote Similarity	0.5783	NPC19692
Remote Similarity	0.5783	NPC220151
Remote Similarity	0.5783	NPC184933
Remote Similarity	0.5783	NPC59827
Remote Similarity	0.5781	NPC478075
Remote Similarity	0.5777	NPC136002
Remote Similarity	0.5775	NPC153694
Remote Similarity	0.5775	NPC211525
Remote Similarity	0.5774	NPC220594
Remote Similarity	0.5774	NPC469562
Remote Similarity	0.5773	NPC329338
Remote Similarity	0.5773	NPC317362
Remote Similarity	0.5773	NPC469726
Remote Similarity	0.5773	NPC318930
Remote Similarity	0.5769	NPC232600
Remote Similarity	0.5767	NPC253667
Remote Similarity	0.5767	NPC35510
Remote Similarity	0.5762	NPC243756
Remote Similarity	0.5762	NPC286551
Remote Similarity	0.5762	NPC154602
Remote Similarity	0.576	NPC214960
Remote Similarity	0.576	NPC279527
Remote Similarity	0.5758	NPC97100
Remote Similarity	0.5758	NPC473375
Remote Similarity	0.5758	NPC303214
Remote Similarity	0.5758	NPC300315
Remote Similarity	0.5756	NPC470491
Remote Similarity	0.5756	NPC143075
Remote Similarity	0.5756	NPC469578
Remote Similarity	0.5747	NPC264482
Remote Similarity	0.5747	NPC203202
Remote Similarity	0.5738	NPC246303
Remote Similarity	0.5733	NPC470003
Remote Similarity	0.5728	NPC209509
Remote Similarity	0.5727	NPC96901
Remote Similarity	0.5727	NPC4910
Remote Similarity	0.5726	NPC115588
Remote Similarity	0.5725	NPC151171
Remote Similarity	0.5721	NPC14325

Drug Structure

NPD7167 OpenBabel08211711362D 51 56 0 0 1 0 0 0 0 0999 V2000 -4.2842 -7.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3887 -8.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 -2.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5211 -3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3461 -1.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 -4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0002 -5.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1391 -3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7800 -8.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3301 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1977 -7.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5935 -6.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7745 -8.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4124 -4.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0112 -5.7614 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 -1.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5990 -6.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4179 -4.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1813 -7.2749 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 2 0 0 0 0 0 0 0 0 0 -8.3623 -8.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8192 -3.8298 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0167 -5.8659 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3120 -1.6378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 -1.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8301 -4.0388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1922 -7.4840 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 1.9319 -0.4824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1758 -7.1704 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 -9.3568 -8.8929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9556 -9.9110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8978 -0.2235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5434 -10.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 5 32 3 0 0 0 0 6 35 1 0 0 0 0 7 15 2 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 35 1 0 0 0 0 9 16 2 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 12 21 2 0 0 0 0 13 33 1 1 0 0 0 14 36 1 0 0 0 0 15 22 1 0 0 0 0 15 24 1 0 0 0 0 16 24 1 0 0 0 0 16 27 1 0 0 0 0 17 23 2 0 0 0 0 17 30 1 0 0 0 0 18 34 2 3 0 0 0 18 38 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 19 31 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 34 1 1 0 0 0 21 28 1 0 0 0 0 21 37 1 0 0 0 0 22 36 1 0 0 0 0 23 35 1 0 0 0 0 24 39 2 0 0 0 0 25 37 1 0 0 0 0 25 40 2 0 0 0 0 26 37 1 0 0 0 0 26 47 1 1 0 0 0 27 41 2 0 0 0 0 27 42 1 0 0 0 0 28 43 2 0 0 0 0 28 44 1 0 0 0 0 29 33 2 3 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 38 48 1 0 0 0 0 42 49 1 0 0 0 0 44 50 1 0 0 0 0 45 51 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015524
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	672.15
ALogP	-0.8235
MLogP	2.67
XLogP	0.911
HDA	15
HBD	4
Rotatable Bonds	16
TPSA	241.96
RO5 Violation	1