NPASS drugs

Drug Information

Drug ID:	NPD8100
Drug Name:	Fiboflapon Sodium
Molecular Formula:	C38H43N3O4S.Na
Canonical SMILES:	CCOc1ccc(cn1)c1ccc(cc1)Cn1c(CC(C(=O)[O-])(C)C)c(c2c1ccc(c2)OCc1ccc(cn1)C)SC(C)(C)C.[Na+]
Standard InCHI:	InChI=1S/C38H43N3O4S.Na/c1-8-44-34-18-14-28(22-40-34)27-12-10-26(11-13-27)23-41-32-17-16-30(45-24-29-15-9-25(2)21-39-29)19-31(32)35(46-37(3,4)5)33(41)20-38(6,7)36(42)43;/h9-19,21-22H,8,20,23-24H2,1-7H3,(H,42,43);/q;+1/p-1
Standard InCHIKey:	NOJNFULGOQGBKB-UHFFFAOYSA-M
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8100

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	393
0.1-0.2	1995
0.2-0.3	9445
0.3-0.4	5427
0.4-0.5	10235
0.5-0.6	2158
0.6-0.7	1102
0.7-0.8	135
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	0.7876	NPC472098
Intermediate Similarity	0.7639	NPC472099
Intermediate Similarity	0.7555	NPC290689
Intermediate Similarity	0.7522	NPC475774
Intermediate Similarity	0.7467	NPC82548
Intermediate Similarity	0.746	NPC17437
Intermediate Similarity	0.7457	NPC476287
Intermediate Similarity	0.7446	NPC208284
Intermediate Similarity	0.7438	NPC329631
Intermediate Similarity	0.7404	NPC96321
Intermediate Similarity	0.7398	NPC477066
Intermediate Similarity	0.7368	NPC478081
Intermediate Similarity	0.7368	NPC478082
Intermediate Similarity	0.7368	NPC477067
Intermediate Similarity	0.7352	NPC478080
Intermediate Similarity	0.7348	NPC313189
Intermediate Similarity	0.7347	NPC15801
Intermediate Similarity	0.7345	NPC476582
Intermediate Similarity	0.7345	NPC476578
Intermediate Similarity	0.7345	NPC4071
Intermediate Similarity	0.7336	NPC329708
Intermediate Similarity	0.7336	NPC118832
Intermediate Similarity	0.7336	NPC47059
Intermediate Similarity	0.7336	NPC165349
Intermediate Similarity	0.7336	NPC24802
Intermediate Similarity	0.7336	NPC264166
Intermediate Similarity	0.7336	NPC274291
Intermediate Similarity	0.7328	NPC470020
Intermediate Similarity	0.7325	NPC469554
Intermediate Similarity	0.7304	NPC472111
Intermediate Similarity	0.7298	NPC473540
Intermediate Similarity	0.7284	NPC476999
Intermediate Similarity	0.728	NPC216612
Intermediate Similarity	0.7273	NPC193238
Intermediate Similarity	0.7273	NPC311906
Intermediate Similarity	0.7273	NPC314954
Intermediate Similarity	0.7265	NPC53069
Intermediate Similarity	0.7265	NPC202768
Intermediate Similarity	0.7265	NPC264176
Intermediate Similarity	0.7265	NPC296482
Intermediate Similarity	0.7261	NPC36229
Intermediate Similarity	0.7261	NPC16452
Intermediate Similarity	0.7261	NPC476581
Intermediate Similarity	0.7253	NPC471304
Intermediate Similarity	0.725	NPC322482
Intermediate Similarity	0.7238	NPC60621
Intermediate Similarity	0.7237	NPC176538
Intermediate Similarity	0.7234	NPC271215
Intermediate Similarity	0.7234	NPC149471
Intermediate Similarity	0.7198	NPC135549
Intermediate Similarity	0.719	NPC470018
Intermediate Similarity	0.7188	NPC53534
Intermediate Similarity	0.7188	NPC92111
Intermediate Similarity	0.7186	NPC285558
Intermediate Similarity	0.7184	NPC475720
Intermediate Similarity	0.7184	NPC101543
Intermediate Similarity	0.7184	NPC474192
Intermediate Similarity	0.7184	NPC49547
Intermediate Similarity	0.7179	NPC167860
Intermediate Similarity	0.7179	NPC123976
Intermediate Similarity	0.7173	NPC148183
Intermediate Similarity	0.7173	NPC152768
Intermediate Similarity	0.7167	NPC287208
Intermediate Similarity	0.716	NPC74575
Intermediate Similarity	0.7154	NPC152620
Intermediate Similarity	0.7143	NPC260434
Intermediate Similarity	0.7143	NPC245816
Intermediate Similarity	0.7143	NPC76748
Intermediate Similarity	0.7143	NPC476138
Intermediate Similarity	0.713	NPC31930
Intermediate Similarity	0.7126	NPC39370
Intermediate Similarity	0.7124	NPC307963
Intermediate Similarity	0.7119	NPC96405
Intermediate Similarity	0.7119	NPC171409
Intermediate Similarity	0.7119	NPC26679
Intermediate Similarity	0.7119	NPC94157
Intermediate Similarity	0.7119	NPC318299
Intermediate Similarity	0.7118	NPC287437
Intermediate Similarity	0.7114	NPC473186
Intermediate Similarity	0.7113	NPC100079
Intermediate Similarity	0.7113	NPC23614
Intermediate Similarity	0.7109	NPC329982
Intermediate Similarity	0.7108	NPC41679
Intermediate Similarity	0.7106	NPC188420
Intermediate Similarity	0.7105	NPC267928
Intermediate Similarity	0.7103	NPC81939
Intermediate Similarity	0.7098	NPC296527
Intermediate Similarity	0.7097	NPC295228
Intermediate Similarity	0.7092	NPC72905
Intermediate Similarity	0.7089	NPC317752
Intermediate Similarity	0.7087	NPC234197
Intermediate Similarity	0.7087	NPC477019
Intermediate Similarity	0.7085	NPC141053
Intermediate Similarity	0.7083	NPC193267
Intermediate Similarity	0.7083	NPC213530
Intermediate Similarity	0.7082	NPC472435
Intermediate Similarity	0.708	NPC133140
Intermediate Similarity	0.708	NPC195268
Intermediate Similarity	0.7075	NPC475666
Intermediate Similarity	0.7066	NPC472436
Intermediate Similarity	0.7064	NPC174758
Intermediate Similarity	0.7064	NPC174672
Intermediate Similarity	0.7061	NPC251090
Intermediate Similarity	0.7059	NPC26543
Intermediate Similarity	0.7054	NPC478083
Intermediate Similarity	0.7052	NPC148889
Intermediate Similarity	0.705	NPC328928
Intermediate Similarity	0.7049	NPC24370
Intermediate Similarity	0.7049	NPC319232
Intermediate Similarity	0.7047	NPC161801
Intermediate Similarity	0.7046	NPC112206
Intermediate Similarity	0.7046	NPC202605
Intermediate Similarity	0.7046	NPC251160
Intermediate Similarity	0.7042	NPC473041
Intermediate Similarity	0.7036	NPC208522
Intermediate Similarity	0.7034	NPC5145
Intermediate Similarity	0.7031	NPC137353
Intermediate Similarity	0.7028	NPC470017
Intermediate Similarity	0.7017	NPC236668
Intermediate Similarity	0.7016	NPC255800
Intermediate Similarity	0.7016	NPC180504
Intermediate Similarity	0.7016	NPC96584
Intermediate Similarity	0.7013	NPC329793
Intermediate Similarity	0.7012	NPC46451
Intermediate Similarity	0.7012	NPC475816
Intermediate Similarity	0.7009	NPC238457
Intermediate Similarity	0.7009	NPC470164
Intermediate Similarity	0.7009	NPC323345
Intermediate Similarity	0.7008	NPC21638
Intermediate Similarity	0.7004	NPC475253
Intermediate Similarity	0.7004	NPC478012
Intermediate Similarity	0.7004	NPC478011
Intermediate Similarity	0.7	NPC476995
Intermediate Similarity	0.7	NPC285343
Intermediate Similarity	0.7	NPC470022
Remote Similarity	0.6996	NPC142385
Remote Similarity	0.6996	NPC314056
Remote Similarity	0.6992	NPC469589
Remote Similarity	0.6992	NPC185782
Remote Similarity	0.6988	NPC253675
Remote Similarity	0.6987	NPC235076
Remote Similarity	0.6987	NPC146976
Remote Similarity	0.6983	NPC132642
Remote Similarity	0.698	NPC214980
Remote Similarity	0.6978	NPC314176
Remote Similarity	0.6976	NPC471004
Remote Similarity	0.6972	NPC101350
Remote Similarity	0.6971	NPC314270
Remote Similarity	0.6958	NPC36405
Remote Similarity	0.6958	NPC469928
Remote Similarity	0.6957	NPC473312
Remote Similarity	0.6955	NPC280799
Remote Similarity	0.6951	NPC186351
Remote Similarity	0.6951	NPC478078
Remote Similarity	0.6948	NPC323752
Remote Similarity	0.6948	NPC220852
Remote Similarity	0.6946	NPC266931
Remote Similarity	0.694	NPC213308
Remote Similarity	0.694	NPC19872
Remote Similarity	0.694	NPC315491
Remote Similarity	0.694	NPC45459
Remote Similarity	0.6936	NPC300156
Remote Similarity	0.6936	NPC474145
Remote Similarity	0.6936	NPC475841
Remote Similarity	0.6932	NPC235685
Remote Similarity	0.6929	NPC75179
Remote Similarity	0.6917	NPC99891
Remote Similarity	0.6917	NPC478013
Remote Similarity	0.6911	NPC132631
Remote Similarity	0.6911	NPC103687
Remote Similarity	0.6907	NPC53344
Remote Similarity	0.6907	NPC88008
Remote Similarity	0.6904	NPC118940
Remote Similarity	0.6902	NPC472434
Remote Similarity	0.6901	NPC204446
Remote Similarity	0.69	NPC475190
Remote Similarity	0.69	NPC198673
Remote Similarity	0.6894	NPC475070
Remote Similarity	0.6894	NPC289086
Remote Similarity	0.6888	NPC274982
Remote Similarity	0.6887	NPC270515
Remote Similarity	0.6883	NPC157931
Remote Similarity	0.6883	NPC156704
Remote Similarity	0.688	NPC473105
Remote Similarity	0.688	NPC211813
Remote Similarity	0.688	NPC22481
Remote Similarity	0.6877	NPC471303
Remote Similarity	0.687	NPC478006
Remote Similarity	0.6867	NPC201508
Remote Similarity	0.6861	NPC222592
Remote Similarity	0.6861	NPC168486
Remote Similarity	0.686	NPC476041
Remote Similarity	0.686	NPC304926
Remote Similarity	0.6858	NPC318068
Remote Similarity	0.6857	NPC210434
Remote Similarity	0.6855	NPC476997
Remote Similarity	0.6853	NPC168911
Remote Similarity	0.6851	NPC223427
Remote Similarity	0.685	NPC81175
Remote Similarity	0.6848	NPC471891

Drug Structure

NPD8100 OpenBabel08211713002D 47 50 0 0 0 0 0 0 0 0999 V2000 13.2973 -2.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4700 -7.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6779 -6.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7301 -7.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8690 -6.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0029 -5.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6064 -1.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3774 -1.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7375 -3.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3555 -1.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7156 -2.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3118 -0.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2900 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3690 -4.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6719 -2.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0902 -2.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0683 -2.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0246 -1.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0028 -1.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3690 -4.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9591 -1.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7812 -5.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8690 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4211 -6.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8690 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.2507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6501 -2.1942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7812 -3.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3690 -4.2507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3690 -5.9827 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.9372 -1.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.2507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0902 -6.0108 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2623 1.6957 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 1 8 1 0 0 0 0 2 25 1 0 0 0 0 3 37 1 0 0 0 0 4 37 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 44 1 0 0 0 0 9 15 2 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 2 0 0 0 0 11 13 2 0 0 0 0 11 26 1 0 0 0 0 12 27 2 0 0 0 0 13 27 1 0 0 0 0 14 18 2 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 17 2 0 0 0 0 16 30 1 0 0 0 0 17 32 1 0 0 0 0 18 34 1 0 0 0 0 19 30 2 0 0 0 0 19 31 1 0 0 0 0 20 33 1 0 0 0 0 20 38 1 0 0 0 0 21 25 2 0 0 0 0 21 39 1 0 0 0 0 22 28 2 0 0 0 0 22 40 1 0 0 0 0 23 26 1 0 0 0 0 23 41 1 0 0 0 0 24 29 1 0 0 0 0 24 45 1 0 0 0 0 27 28 1 0 0 0 0 29 39 2 0 0 0 0 30 45 1 0 0 0 0 31 32 2 0 0 0 0 31 35 1 0 0 0 0 32 41 1 0 0 0 0 33 35 2 0 0 0 0 33 41 1 0 0 0 0 34 40 2 0 0 0 0 34 44 1 0 0 0 0 35 46 1 0 0 0 0 36 38 1 0 0 0 0 36 42 2 0 0 0 0 36 43 1 0 0 0 0 37 46 1 0 0 0 0 M CHG 2 43 -1 47 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	636.29
ALogP	2.6649
MLogP	4.76
XLogP	8.556
HDA	5
HBD	0
Rotatable Bonds	21
TPSA	114.6
RO5 Violation	2