NPASS drugs

Drug Information

Drug ID:	NPD6276
Drug Name:	viquidacin
Molecular Formula:	C25H29FN2O4S2
Canonical SMILES:	COc1ccc2c(c1)c([C@H](CC[C@@H]1CCN(C[C@@H]1C(=O)O)CCSc1cccs1)O)c(cn2)F
Standard InCHI:	InChI=1S/C25H29FN2O4S2/c1-32-17-5-6-21-18(13-17)24(20(26)14-27-21)22(29)7-4-16-8-9-28(15-19(16)25(30)31)10-12-34-23-3-2-11-33-23/h2-3,5-6,11,13-14,16,19,22,29H,4,7-10,12,15H2,1H3,(H,30,31)/t16-,19+,22+/m1/s1
Standard InCHIKey:	USGHRRVFKSLEJT-WVBUVRCRSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6276

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	299
0.1-0.2	1659
0.2-0.3	8583
0.3-0.4	5259
0.4-0.5	11572
0.5-0.6	2313
0.6-0.7	1136
0.7-0.8	69
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	0.7848	NPC274291
Intermediate Similarity	0.7848	NPC47059
Intermediate Similarity	0.7848	NPC118832
Intermediate Similarity	0.7848	NPC264166
Intermediate Similarity	0.7848	NPC165349
Intermediate Similarity	0.7848	NPC329708
Intermediate Similarity	0.7699	NPC193238
Intermediate Similarity	0.7686	NPC472098
Intermediate Similarity	0.7657	NPC474192
Intermediate Similarity	0.7657	NPC475720
Intermediate Similarity	0.7577	NPC472111
Intermediate Similarity	0.7469	NPC475816
Intermediate Similarity	0.7458	NPC472099
Intermediate Similarity	0.7407	NPC473105
Intermediate Similarity	0.7353	NPC60621
Intermediate Similarity	0.73	NPC96321
Intermediate Similarity	0.7269	NPC74360
Intermediate Similarity	0.7261	NPC21638
Intermediate Similarity	0.7243	NPC311906
Intermediate Similarity	0.7241	NPC88008
Intermediate Similarity	0.7215	NPC152768
Intermediate Similarity	0.7215	NPC148183
Intermediate Similarity	0.721	NPC82548
Intermediate Similarity	0.7206	NPC477549
Intermediate Similarity	0.7198	NPC238457
Intermediate Similarity	0.7181	NPC251090
Intermediate Similarity	0.7168	NPC307963
Intermediate Similarity	0.7149	NPC471304
Intermediate Similarity	0.7148	NPC329982
Intermediate Similarity	0.7143	NPC469928
Intermediate Similarity	0.713	NPC315491
Intermediate Similarity	0.713	NPC45459
Intermediate Similarity	0.7121	NPC478080
Intermediate Similarity	0.7118	NPC102008
Intermediate Similarity	0.7112	NPC475774
Intermediate Similarity	0.7094	NPC53344
Intermediate Similarity	0.7089	NPC202605
Intermediate Similarity	0.7089	NPC112206
Intermediate Similarity	0.7089	NPC264176
Intermediate Similarity	0.708	NPC92111
Intermediate Similarity	0.7074	NPC156704
Intermediate Similarity	0.7059	NPC266931
Intermediate Similarity	0.7056	NPC213308
Intermediate Similarity	0.7056	NPC176538
Intermediate Similarity	0.7051	NPC474145
Intermediate Similarity	0.7051	NPC475841
Intermediate Similarity	0.704	NPC15801
Intermediate Similarity	0.7035	NPC76748
Intermediate Similarity	0.7034	NPC469589
Intermediate Similarity	0.7034	NPC314056
Intermediate Similarity	0.7024	NPC99891
Intermediate Similarity	0.7024	NPC477066
Intermediate Similarity	0.7021	NPC313189
Intermediate Similarity	0.702	NPC153467
Intermediate Similarity	0.702	NPC319232
Intermediate Similarity	0.702	NPC24370
Intermediate Similarity	0.7017	NPC296482
Intermediate Similarity	0.7017	NPC53069
Intermediate Similarity	0.7017	NPC202768
Intermediate Similarity	0.7013	NPC280714
Intermediate Similarity	0.7013	NPC476582
Intermediate Similarity	0.7013	NPC476578
Intermediate Similarity	0.7013	NPC4071
Intermediate Similarity	0.7009	NPC16452
Intermediate Similarity	0.7009	NPC36229
Intermediate Similarity	0.7009	NPC476581
Intermediate Similarity	0.7004	NPC5145
Intermediate Similarity	0.7	NPC90229
Intermediate Similarity	0.7	NPC295228
Remote Similarity	0.6996	NPC478081
Remote Similarity	0.6996	NPC477067
Remote Similarity	0.6996	NPC478082
Remote Similarity	0.6996	NPC474077
Remote Similarity	0.6992	NPC110151
Remote Similarity	0.6991	NPC296527
Remote Similarity	0.6988	NPC472435
Remote Similarity	0.6987	NPC221100
Remote Similarity	0.6987	NPC234078
Remote Similarity	0.6983	NPC213530
Remote Similarity	0.6983	NPC193267
Remote Similarity	0.6982	NPC168486
Remote Similarity	0.6982	NPC222592
Remote Similarity	0.6978	NPC478011
Remote Similarity	0.6978	NPC478012
Remote Similarity	0.6975	NPC208284
Remote Similarity	0.6958	NPC328928
Remote Similarity	0.6957	NPC148889
Remote Similarity	0.6955	NPC478013
Remote Similarity	0.6953	NPC17437
Remote Similarity	0.6952	NPC314176
Remote Similarity	0.6948	NPC469554
Remote Similarity	0.6946	NPC26679
Remote Similarity	0.6944	NPC474183
Remote Similarity	0.6942	NPC314270
Remote Similarity	0.6942	NPC469594
Remote Similarity	0.6942	NPC473041
Remote Similarity	0.694	NPC287437
Remote Similarity	0.6939	NPC322482
Remote Similarity	0.6933	NPC309845
Remote Similarity	0.6933	NPC470020
Remote Similarity	0.6932	NPC152620
Remote Similarity	0.6929	NPC8022
Remote Similarity	0.6929	NPC470799
Remote Similarity	0.6926	NPC272483
Remote Similarity	0.6926	NPC310118
Remote Similarity	0.6923	NPC478078
Remote Similarity	0.6923	NPC211813
Remote Similarity	0.6917	NPC317752
Remote Similarity	0.691	NPC329793
Remote Similarity	0.691	NPC249040
Remote Similarity	0.691	NPC234197
Remote Similarity	0.6908	NPC472436
Remote Similarity	0.69	NPC133140
Remote Similarity	0.69	NPC195268
Remote Similarity	0.6892	NPC24802
Remote Similarity	0.6892	NPC327769
Remote Similarity	0.6892	NPC182222
Remote Similarity	0.6891	NPC174672
Remote Similarity	0.6891	NPC174758
Remote Similarity	0.6885	NPC54066
Remote Similarity	0.688	NPC31930
Remote Similarity	0.6878	NPC135549
Remote Similarity	0.6877	NPC470784
Remote Similarity	0.6875	NPC96405
Remote Similarity	0.6875	NPC318299
Remote Similarity	0.6875	NPC171409
Remote Similarity	0.6872	NPC206251
Remote Similarity	0.6872	NPC74382
Remote Similarity	0.6864	NPC475070
Remote Similarity	0.6864	NPC285558
Remote Similarity	0.6863	NPC473540
Remote Similarity	0.6858	NPC326930
Remote Similarity	0.6858	NPC475301
Remote Similarity	0.6853	NPC220852
Remote Similarity	0.6853	NPC323752
Remote Similarity	0.6849	NPC475910
Remote Similarity	0.6846	NPC471080
Remote Similarity	0.6846	NPC151781
Remote Similarity	0.6846	NPC153400
Remote Similarity	0.6846	NPC74562
Remote Similarity	0.6846	NPC469592
Remote Similarity	0.6846	NPC236668
Remote Similarity	0.6846	NPC316181
Remote Similarity	0.6844	NPC216369
Remote Similarity	0.6842	NPC473449
Remote Similarity	0.684	NPC260434
Remote Similarity	0.684	NPC276517
Remote Similarity	0.6838	NPC477019
Remote Similarity	0.6838	NPC285343
Remote Similarity	0.6835	NPC323345
Remote Similarity	0.6835	NPC317373
Remote Similarity	0.6835	NPC470164
Remote Similarity	0.6832	NPC53534
Remote Similarity	0.6832	NPC13603
Remote Similarity	0.6831	NPC469727
Remote Similarity	0.6828	NPC171171
Remote Similarity	0.6827	NPC33949
Remote Similarity	0.6826	NPC99666
Remote Similarity	0.6825	NPC196449
Remote Similarity	0.6825	NPC314222
Remote Similarity	0.6824	NPC210296
Remote Similarity	0.6822	NPC223427
Remote Similarity	0.6822	NPC476098
Remote Similarity	0.682	NPC185782
Remote Similarity	0.6818	NPC146976
Remote Similarity	0.6816	NPC276657
Remote Similarity	0.6816	NPC174049
Remote Similarity	0.6815	NPC473506
Remote Similarity	0.6813	NPC101543
Remote Similarity	0.6809	NPC472434
Remote Similarity	0.6808	NPC473800
Remote Similarity	0.6805	NPC316981
Remote Similarity	0.6802	NPC122436
Remote Similarity	0.6798	NPC472323
Remote Similarity	0.6797	NPC203972
Remote Similarity	0.6797	NPC289786
Remote Similarity	0.6797	NPC79293
Remote Similarity	0.6797	NPC279401
Remote Similarity	0.6794	NPC53255
Remote Similarity	0.6794	NPC85879
Remote Similarity	0.6793	NPC327592
Remote Similarity	0.6792	NPC123976
Remote Similarity	0.6792	NPC167860
Remote Similarity	0.6792	NPC290689
Remote Similarity	0.679	NPC330009
Remote Similarity	0.6789	NPC473317
Remote Similarity	0.6786	NPC96584
Remote Similarity	0.6786	NPC255800
Remote Similarity	0.6784	NPC314002
Remote Similarity	0.6781	NPC224928
Remote Similarity	0.6781	NPC267928
Remote Similarity	0.678	NPC328596
Remote Similarity	0.678	NPC328318
Remote Similarity	0.678	NPC284685
Remote Similarity	0.6778	NPC287208
Remote Similarity	0.6777	NPC476287
Remote Similarity	0.6776	NPC313804
Remote Similarity	0.6776	NPC315804
Remote Similarity	0.6774	NPC125597
Remote Similarity	0.6774	NPC475137

Drug Structure

NPD6276 OpenBabel08211709092D 36 39 0 0 1 0 0 0 0 0999 V2000 7.0327 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7648 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6308 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8988 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4968 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -0.0055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8988 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7648 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 0.9945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6308 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6308 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8988 -0.5055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7648 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6308 -1.5055 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.4968 0.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 0.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8988 -1.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 0.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 2.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 2.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 1.4945 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 -2.0055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 2.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 11 2 0 0 0 0 3 23 2 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 21 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 20 2 0 0 0 0 14 27 1 0 0 0 0 15 19 1 0 0 0 0 15 28 1 0 0 0 0 16 4 1 6 0 0 0 16 19 1 0 0 0 0 17 32 1 0 0 0 0 18 21 1 0 0 0 0 18 24 2 0 0 0 0 19 25 1 6 0 0 0 20 24 1 0 0 0 0 20 26 1 0 0 0 0 21 27 2 0 0 0 0 22 7 1 1 0 0 0 22 24 1 0 0 0 0 22 29 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 29 35 1 0 0 0 0 31 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008478
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	504.16
ALogP	0.147
MLogP	3.22
XLogP	3.919
HDA	5
HBD	2
Rotatable Bonds	14
TPSA	136.43
RO5 Violation	0