NPASS drugs

Drug Information

Drug ID:	NPD7552
Drug Name:	Ro-24-8138
Molecular Formula:	C31H31FN8O8S2
Canonical SMILES:	CO/N=C(/c1csc(=N)[nH]1)C(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O)O
Standard InCHI:	InChI=1S/C31H31FN8O8S2/c1-48-36-22(19-13-50-31(33)34-19)26(42)35-23-27(43)40-24(30(46)47)14(12-49-28(23)40)10-37-4-6-38(7-5-37)21-9-20-16(8-18(21)32)25(41)17(29(44)45)11-39(20)15-2-3-15/h8-9,11,13,15,23,28H,2-7,10,12H2,1H3,(H2,33,34)(H,35,42)(H,44,45)(H,46,47)/b36-22-/t23-,28-/m1/s1
Standard InCHIKey:	HJHDMCHDATUQKJ-DZBKVFFFSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7552

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	289
0.1-0.2	2318
0.2-0.3	11910
0.3-0.4	12091
0.4-0.5	2715
0.5-0.6	1478
0.6-0.7	87
0.7-0.8	2
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	0.7379	NPC292265
Intermediate Similarity	0.7048	NPC318183
Remote Similarity	0.6759	NPC14849
Remote Similarity	0.6753	NPC470786
Remote Similarity	0.6753	NPC471155
Remote Similarity	0.6728	NPC147298
Remote Similarity	0.6728	NPC182057
Remote Similarity	0.6728	NPC131450
Remote Similarity	0.6724	NPC270241
Remote Similarity	0.671	NPC225400
Remote Similarity	0.6681	NPC472538
Remote Similarity	0.6667	NPC473815
Remote Similarity	0.6667	NPC328611
Remote Similarity	0.6652	NPC316141
Remote Similarity	0.6607	NPC471195
Remote Similarity	0.6607	NPC471196
Remote Similarity	0.659	NPC248862
Remote Similarity	0.6552	NPC295548
Remote Similarity	0.6535	NPC470787
Remote Similarity	0.6535	NPC472539
Remote Similarity	0.6535	NPC472540
Remote Similarity	0.6511	NPC330683
Remote Similarity	0.6511	NPC329567
Remote Similarity	0.6509	NPC154478
Remote Similarity	0.6507	NPC472541
Remote Similarity	0.6507	NPC472542
Remote Similarity	0.6484	NPC475607
Remote Similarity	0.6455	NPC474081
Remote Similarity	0.645	NPC106118
Remote Similarity	0.6444	NPC471741
Remote Similarity	0.6438	NPC475594
Remote Similarity	0.6434	NPC478141
Remote Similarity	0.6425	NPC474041
Remote Similarity	0.6419	NPC138293
Remote Similarity	0.6419	NPC113056
Remote Similarity	0.6415	NPC84317
Remote Similarity	0.6405	NPC248601
Remote Similarity	0.6395	NPC98864
Remote Similarity	0.6364	NPC471197
Remote Similarity	0.6364	NPC15384
Remote Similarity	0.6364	NPC244425
Remote Similarity	0.6351	NPC475761
Remote Similarity	0.6343	NPC328270
Remote Similarity	0.6343	NPC189116
Remote Similarity	0.6337	NPC471198
Remote Similarity	0.6316	NPC13470
Remote Similarity	0.6308	NPC316110
Remote Similarity	0.6308	NPC315893
Remote Similarity	0.6308	NPC313587
Remote Similarity	0.6303	NPC285192
Remote Similarity	0.6295	NPC477516
Remote Similarity	0.6293	NPC471199
Remote Similarity	0.6266	NPC248782
Remote Similarity	0.625	NPC475685
Remote Similarity	0.6239	NPC471130
Remote Similarity	0.623	NPC477416
Remote Similarity	0.6176	NPC473239
Remote Similarity	0.6175	NPC27904
Remote Similarity	0.6151	NPC471191
Remote Similarity	0.6147	NPC88970
Remote Similarity	0.6132	NPC471193
Remote Similarity	0.6132	NPC6865
Remote Similarity	0.6132	NPC471194
Remote Similarity	0.6132	NPC153980
Remote Similarity	0.6122	NPC471192
Remote Similarity	0.6122	NPC147983
Remote Similarity	0.6122	NPC177996
Remote Similarity	0.6118	NPC471944
Remote Similarity	0.6109	NPC469563
Remote Similarity	0.6109	NPC315388
Remote Similarity	0.61	NPC470491
Remote Similarity	0.6096	NPC302235
Remote Similarity	0.6091	NPC72956
Remote Similarity	0.6081	NPC472118
Remote Similarity	0.6068	NPC202812
Remote Similarity	0.6067	NPC476252
Remote Similarity	0.6053	NPC470317
Remote Similarity	0.6049	NPC469562
Remote Similarity	0.6049	NPC220594
Remote Similarity	0.6048	NPC475609
Remote Similarity	0.6047	NPC117032
Remote Similarity	0.6043	NPC472789
Remote Similarity	0.6043	NPC150308
Remote Similarity	0.6033	NPC469578
Remote Similarity	0.6026	NPC285923
Remote Similarity	0.6026	NPC471742
Remote Similarity	0.6024	NPC478007
Remote Similarity	0.6	NPC470548
Remote Similarity	0.6	NPC476231
Remote Similarity	0.5991	NPC472114
Remote Similarity	0.5991	NPC472115
Remote Similarity	0.5982	NPC36495
Remote Similarity	0.5981	NPC237649
Remote Similarity	0.5981	NPC300596
Remote Similarity	0.5976	NPC478008
Remote Similarity	0.5973	NPC471743
Remote Similarity	0.5966	NPC313293
Remote Similarity	0.5957	NPC97584
Remote Similarity	0.5952	NPC471164
Remote Similarity	0.5943	NPC470822
Remote Similarity	0.5934	NPC143325
Remote Similarity	0.5933	NPC185172
Remote Similarity	0.5929	NPC115588
Remote Similarity	0.5928	NPC293458
Remote Similarity	0.5926	NPC475410
Remote Similarity	0.5926	NPC469577
Remote Similarity	0.5924	NPC476143
Remote Similarity	0.5918	NPC191817
Remote Similarity	0.5918	NPC475359
Remote Similarity	0.5907	NPC472116
Remote Similarity	0.59	NPC192674
Remote Similarity	0.5899	NPC478012
Remote Similarity	0.5899	NPC478011
Remote Similarity	0.5896	NPC471680
Remote Similarity	0.5891	NPC63279
Remote Similarity	0.5888	NPC478039
Remote Similarity	0.5888	NPC324445
Remote Similarity	0.5878	NPC314176
Remote Similarity	0.5877	NPC468984
Remote Similarity	0.5877	NPC43477
Remote Similarity	0.5876	NPC314056
Remote Similarity	0.5872	NPC295021
Remote Similarity	0.5872	NPC92803
Remote Similarity	0.5869	NPC136002
Remote Similarity	0.5869	NPC314186
Remote Similarity	0.5869	NPC297642
Remote Similarity	0.5862	NPC151171
Remote Similarity	0.5855	NPC284706
Remote Similarity	0.5852	NPC475094
Remote Similarity	0.585	NPC220851
Remote Similarity	0.5848	NPC182131
Remote Similarity	0.5841	NPC472242
Remote Similarity	0.5826	NPC166169
Remote Similarity	0.5826	NPC153554
Remote Similarity	0.5826	NPC285381
Remote Similarity	0.5822	NPC223595
Remote Similarity	0.5822	NPC224970
Remote Similarity	0.5822	NPC167724
Remote Similarity	0.582	NPC470490
Remote Similarity	0.5816	NPC469736
Remote Similarity	0.5812	NPC478013
Remote Similarity	0.5812	NPC14994
Remote Similarity	0.5804	NPC52059
Remote Similarity	0.5804	NPC470069
Remote Similarity	0.5804	NPC122886
Remote Similarity	0.5802	NPC470301
Remote Similarity	0.5802	NPC477179
Remote Similarity	0.5796	NPC470488
Remote Similarity	0.5792	NPC123241
Remote Similarity	0.5792	NPC211525
Remote Similarity	0.5792	NPC61013
Remote Similarity	0.5792	NPC89987
Remote Similarity	0.5792	NPC153694
Remote Similarity	0.5789	NPC469726
Remote Similarity	0.5789	NPC329338
Remote Similarity	0.5787	NPC18890
Remote Similarity	0.5785	NPC472117
Remote Similarity	0.5784	NPC478030
Remote Similarity	0.5783	NPC99043
Remote Similarity	0.5783	NPC218594
Remote Similarity	0.578	NPC154602
Remote Similarity	0.5779	NPC477181
Remote Similarity	0.5779	NPC477178
Remote Similarity	0.5779	NPC477180
Remote Similarity	0.5779	NPC254850
Remote Similarity	0.5778	NPC279527
Remote Similarity	0.5778	NPC214960
Remote Similarity	0.5778	NPC278887
Remote Similarity	0.5772	NPC478005
Remote Similarity	0.5772	NPC475259
Remote Similarity	0.5771	NPC355
Remote Similarity	0.5766	NPC193410
Remote Similarity	0.5765	NPC64216
Remote Similarity	0.5765	NPC229893
Remote Similarity	0.576	NPC477979
Remote Similarity	0.5755	NPC472243
Remote Similarity	0.5755	NPC477174
Remote Similarity	0.5755	NPC207554
Remote Similarity	0.5755	NPC477173
Remote Similarity	0.5751	NPC470003
Remote Similarity	0.575	NPC316282
Remote Similarity	0.574	NPC248117
Remote Similarity	0.5739	NPC186669
Remote Similarity	0.5738	NPC129909
Remote Similarity	0.5738	NPC165599
Remote Similarity	0.5732	NPC478075
Remote Similarity	0.5731	NPC165743
Remote Similarity	0.5728	NPC471574
Remote Similarity	0.5728	NPC2823
Remote Similarity	0.572	NPC469732
Remote Similarity	0.5714	NPC472121
Remote Similarity	0.5714	NPC79386
Remote Similarity	0.5714	NPC314648
Remote Similarity	0.5714	NPC470489
Remote Similarity	0.5709	NPC471950
Remote Similarity	0.5709	NPC471945
Remote Similarity	0.5708	NPC472293
Remote Similarity	0.5708	NPC159963
Remote Similarity	0.5704	NPC14812
Remote Similarity	0.5703	NPC476817

Drug Structure

NPD7552 OpenBabel08211712022D 55 61 0 0 1 0 0 0 0 0999 V2000 -2.8978 -1.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1603 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1603 0.8660 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 -5.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9282 -1.0000 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 -10.5263 -1.5000 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 -0.1471 -4.6749 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 -9.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7765 -3.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5176 -2.9319 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 -9.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 -2.6730 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 -11.3923 -3.0000 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 -1.6577 -5.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1962 -3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4348 -5.8841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7100 -4.2561 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 -1.2247 -2.2247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6603 -1.0000 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 -9.6603 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 -3.3801 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 -12.2583 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3923 -4.0000 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 -1.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1907 -2.4836 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 -0.6918 -5.5136 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2784 -6.8718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5487 -3.7115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1213 -3.1213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2583 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 48 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 37 1 0 0 0 0 5 7 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 38 1 0 0 0 0 8 16 2 0 0 0 0 8 18 1 0 0 0 0 9 20 2 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 11 17 2 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 49 1 0 0 0 0 13 19 2 0 0 0 0 13 50 1 0 0 0 0 14 24 2 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 25 1 0 0 0 0 17 25 1 0 0 0 0 17 29 1 0 0 0 0 18 21 2 0 0 0 0 18 32 1 0 0 0 0 19 22 1 0 0 0 0 19 34 1 0 0 0 0 20 39 1 0 0 0 0 21 38 1 0 0 0 0 22 26 1 0 0 0 0 22 36 2 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 35 1 1 0 0 0 24 30 1 0 0 0 0 24 40 1 0 0 0 0 25 41 2 0 0 0 0 26 35 2 3 0 0 0 26 42 1 0 0 0 0 27 40 1 0 0 0 0 27 43 2 0 0 0 0 28 40 1 0 0 0 0 28 49 1 1 0 0 0 29 44 2 0 0 0 0 29 45 1 0 0 0 0 30 46 2 0 0 0 0 30 47 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 31 50 1 0 0 0 0 33 51 1 0 0 0 0 34 52 1 0 0 0 0 36 48 1 0 0 0 0 42 53 1 0 0 0 0 45 54 1 0 0 0 0 47 55 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007652
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	726.17
ALogP	-1.38
MLogP	2.78
XLogP	2.776
HDA	14
HBD	5
Rotatable Bonds	15
TPSA	262.36
RO5 Violation	1