NPASS drugs

Drug Information

Drug ID:	NPD7119
Drug Name:	OZ-439
Molecular Formula:	C28H39NO5
Canonical SMILES:	O1CCN(CC1)CCOc1ccc(cc1)[C@@H]1CC[C@@]2(CC1)OO[C@@]1(O2)[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3
Standard InCHI:	InChI=1S/C28H39NO5/c1-3-26(31-14-11-29-9-12-30-13-10-29)4-2-22(1)23-5-7-27(8-6-23)32-28(34-33-27)24-16-20-15-21(18-24)19-25(28)17-20/h1-4,20-21,23-25H,5-19H2/t20-,21+,23-,24-,25+,27+,28-
Standard InCHIKey:	XLCNVWUKICLURR-SSWNHEOBSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7119

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	171
0.1-0.2	1134
0.2-0.3	2517
0.3-0.4	8863
0.4-0.5	4789
0.5-0.6	9023
0.6-0.7	4252
0.7-0.8	141
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	0.7941	NPC255253
Intermediate Similarity	0.7676	NPC473048
Intermediate Similarity	0.7448	NPC325568
Intermediate Similarity	0.7391	NPC321133
Intermediate Similarity	0.7385	NPC326801
Intermediate Similarity	0.7379	NPC474200
Intermediate Similarity	0.7376	NPC294156
Intermediate Similarity	0.7376	NPC256015
Intermediate Similarity	0.7333	NPC473049
Intermediate Similarity	0.7333	NPC472794
Intermediate Similarity	0.7297	NPC469808
Intermediate Similarity	0.7286	NPC475839
Intermediate Similarity	0.7285	NPC472792
Intermediate Similarity	0.7285	NPC472791
Intermediate Similarity	0.7279	NPC211352
Intermediate Similarity	0.726	NPC153019
Intermediate Similarity	0.7248	NPC471522
Intermediate Similarity	0.7234	NPC150026
Intermediate Similarity	0.7203	NPC17348
Intermediate Similarity	0.72	NPC470307
Intermediate Similarity	0.72	NPC470308
Intermediate Similarity	0.719	NPC247298
Intermediate Similarity	0.7181	NPC125579
Intermediate Similarity	0.7172	NPC47288
Intermediate Similarity	0.7172	NPC283079
Intermediate Similarity	0.7171	NPC5155
Intermediate Similarity	0.7164	NPC95977
Intermediate Similarity	0.7152	NPC212850
Intermediate Similarity	0.7152	NPC83289
Intermediate Similarity	0.7152	NPC189724
Intermediate Similarity	0.7143	NPC280653
Intermediate Similarity	0.7143	NPC236014
Intermediate Similarity	0.7143	NPC129106
Intermediate Similarity	0.7143	NPC300875
Intermediate Similarity	0.7143	NPC268917
Intermediate Similarity	0.7143	NPC473575
Intermediate Similarity	0.7143	NPC271945
Intermediate Similarity	0.7143	NPC12875
Intermediate Similarity	0.7143	NPC164574
Intermediate Similarity	0.7143	NPC118114
Intermediate Similarity	0.7143	NPC207892
Intermediate Similarity	0.7143	NPC129784
Intermediate Similarity	0.7143	NPC344161
Intermediate Similarity	0.7143	NPC206224
Intermediate Similarity	0.7143	NPC145304
Intermediate Similarity	0.7143	NPC196765
Intermediate Similarity	0.7143	NPC17343
Intermediate Similarity	0.7143	NPC181497
Intermediate Similarity	0.7143	NPC228369
Intermediate Similarity	0.7143	NPC150011
Intermediate Similarity	0.7143	NPC476166
Intermediate Similarity	0.7125	NPC25084
Intermediate Similarity	0.7125	NPC146288
Intermediate Similarity	0.7125	NPC247639
Intermediate Similarity	0.7125	NPC323443
Intermediate Similarity	0.7125	NPC180756
Intermediate Similarity	0.7123	NPC93962
Intermediate Similarity	0.7115	NPC475959
Intermediate Similarity	0.7114	NPC296915
Intermediate Similarity	0.7114	NPC223008
Intermediate Similarity	0.7114	NPC476615
Intermediate Similarity	0.7114	NPC97834
Intermediate Similarity	0.7114	NPC115335
Intermediate Similarity	0.7114	NPC476616
Intermediate Similarity	0.7114	NPC90083
Intermediate Similarity	0.7114	NPC198154
Intermediate Similarity	0.7114	NPC170779
Intermediate Similarity	0.7114	NPC476617
Intermediate Similarity	0.7114	NPC225696
Intermediate Similarity	0.7107	NPC59692
Intermediate Similarity	0.7103	NPC98745
Intermediate Similarity	0.7103	NPC177167
Intermediate Similarity	0.7097	NPC245974
Intermediate Similarity	0.7095	NPC13005
Intermediate Similarity	0.7095	NPC27578
Intermediate Similarity	0.7095	NPC289624
Intermediate Similarity	0.7083	NPC81641
Intermediate Similarity	0.7083	NPC133407
Intermediate Similarity	0.7083	NPC28476
Intermediate Similarity	0.7075	NPC470225
Intermediate Similarity	0.7075	NPC27187
Intermediate Similarity	0.7071	NPC172253
Intermediate Similarity	0.7071	NPC59561
Intermediate Similarity	0.707	NPC211296
Intermediate Similarity	0.7067	NPC11727
Intermediate Similarity	0.7067	NPC15109
Intermediate Similarity	0.7063	NPC216459
Intermediate Similarity	0.7063	NPC41178
Intermediate Similarity	0.7063	NPC76079
Intermediate Similarity	0.7063	NPC138487
Intermediate Similarity	0.7059	NPC108674
Intermediate Similarity	0.7055	NPC47283
Intermediate Similarity	0.7055	NPC53986
Intermediate Similarity	0.7055	NPC223912
Intermediate Similarity	0.7055	NPC39064
Intermediate Similarity	0.7055	NPC38664
Intermediate Similarity	0.7051	NPC95075
Intermediate Similarity	0.7051	NPC253883
Intermediate Similarity	0.7051	NPC14468
Intermediate Similarity	0.7051	NPC102280
Intermediate Similarity	0.7051	NPC248053
Intermediate Similarity	0.7051	NPC155564
Intermediate Similarity	0.7051	NPC90844
Intermediate Similarity	0.7047	NPC77196
Intermediate Similarity	0.7047	NPC138940
Intermediate Similarity	0.7044	NPC471403
Intermediate Similarity	0.7042	NPC80241
Intermediate Similarity	0.7042	NPC301641
Intermediate Similarity	0.7039	NPC265335
Intermediate Similarity	0.7034	NPC26879
Intermediate Similarity	0.7034	NPC230479
Intermediate Similarity	0.7034	NPC471215
Intermediate Similarity	0.7034	NPC128321
Intermediate Similarity	0.7034	NPC283049
Intermediate Similarity	0.7034	NPC262573
Intermediate Similarity	0.7034	NPC50315
Intermediate Similarity	0.7032	NPC217635
Intermediate Similarity	0.7032	NPC79429
Intermediate Similarity	0.7032	NPC471667
Intermediate Similarity	0.7027	NPC164804
Intermediate Similarity	0.7027	NPC118419
Intermediate Similarity	0.7027	NPC284232
Intermediate Similarity	0.7027	NPC118683
Intermediate Similarity	0.7027	NPC68205
Intermediate Similarity	0.7027	NPC211413
Intermediate Similarity	0.7027	NPC274732
Intermediate Similarity	0.7027	NPC244888
Intermediate Similarity	0.7027	NPC293203
Intermediate Similarity	0.7021	NPC263835
Intermediate Similarity	0.702	NPC220923
Intermediate Similarity	0.702	NPC141717
Intermediate Similarity	0.702	NPC252107
Intermediate Similarity	0.7019	NPC234392
Intermediate Similarity	0.7019	NPC31311
Intermediate Similarity	0.7006	NPC133209
Intermediate Similarity	0.7006	NPC112819
Intermediate Similarity	0.7006	NPC6702
Intermediate Similarity	0.7006	NPC111134
Intermediate Similarity	0.7	NPC233467
Intermediate Similarity	0.7	NPC184269
Intermediate Similarity	0.7	NPC11147
Remote Similarity	0.6994	NPC160298
Remote Similarity	0.6994	NPC266753
Remote Similarity	0.6994	NPC477559
Remote Similarity	0.6994	NPC232924
Remote Similarity	0.6994	NPC306902
Remote Similarity	0.6993	NPC255026
Remote Similarity	0.6993	NPC470925
Remote Similarity	0.6993	NPC174977
Remote Similarity	0.6987	NPC476301
Remote Similarity	0.6987	NPC43508
Remote Similarity	0.6987	NPC149633
Remote Similarity	0.6986	NPC158737
Remote Similarity	0.6978	NPC33900
Remote Similarity	0.6978	NPC9341
Remote Similarity	0.6978	NPC81067
Remote Similarity	0.6977	NPC73492
Remote Similarity	0.6977	NPC299990
Remote Similarity	0.6977	NPC95755
Remote Similarity	0.6977	NPC313918
Remote Similarity	0.6974	NPC306365
Remote Similarity	0.6966	NPC320242
Remote Similarity	0.6962	NPC219162
Remote Similarity	0.6959	NPC249425
Remote Similarity	0.6957	NPC93593
Remote Similarity	0.6954	NPC42793
Remote Similarity	0.6954	NPC167944
Remote Similarity	0.6954	NPC99078
Remote Similarity	0.6954	NPC231884
Remote Similarity	0.6954	NPC79957
Remote Similarity	0.695	NPC256369
Remote Similarity	0.6948	NPC100482
Remote Similarity	0.6948	NPC277331
Remote Similarity	0.6947	NPC300166
Remote Similarity	0.6944	NPC328267
Remote Similarity	0.6943	NPC144863
Remote Similarity	0.6943	NPC93610
Remote Similarity	0.6943	NPC241846
Remote Similarity	0.6939	NPC158471
Remote Similarity	0.6939	NPC57119
Remote Similarity	0.6939	NPC246974
Remote Similarity	0.6939	NPC165128
Remote Similarity	0.6939	NPC226862
Remote Similarity	0.6939	NPC147247
Remote Similarity	0.6937	NPC210148
Remote Similarity	0.6937	NPC259707
Remote Similarity	0.6937	NPC233029
Remote Similarity	0.6933	NPC477080
Remote Similarity	0.6933	NPC215037
Remote Similarity	0.6933	NPC85435
Remote Similarity	0.6929	NPC25648
Remote Similarity	0.6928	NPC476432
Remote Similarity	0.6928	NPC260842
Remote Similarity	0.6928	NPC475836
Remote Similarity	0.6928	NPC24264
Remote Similarity	0.6923	NPC312713
Remote Similarity	0.6923	NPC54972
Remote Similarity	0.6923	NPC216929
Remote Similarity	0.6923	NPC65933
Remote Similarity	0.6923	NPC193364

Drug Structure

NPD7119 OpenBabel08211711362D 34 40 0 0 1 0 0 0 0 0999 V2000 4.5547 -2.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6871 -3.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4222 -2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5547 -4.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9521 -2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8196 -1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0846 -2.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9521 -0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8923 -2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7598 -4.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0248 -4.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7598 -2.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6273 -3.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1572 -3.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5937 -0.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1095 -0.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9643 -2.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1396 0.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8313 -0.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7592 -1.3771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5693 0.0240 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6871 -2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8196 -2.2063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0531 -0.1821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0047 -1.6640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4222 -3.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0846 -1.2045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5009 -0.8675 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8923 -3.7089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6273 -2.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2897 -4.2097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1694 -1.6120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9798 -0.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 22 2 0 0 0 0 2 4 2 0 0 0 0 2 22 1 0 0 0 0 3 26 2 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 16 20 1 0 0 0 0 16 24 1 0 0 0 0 17 20 1 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 20 15 1 1 0 0 0 21 15 1 6 0 0 0 23 22 1 1 0 0 0 24 28 1 1 0 0 0 25 28 1 6 0 0 0 26 31 1 0 0 0 0 27 7 1 1 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 28 32 1 1 0 0 0 28 34 1 0 0 0 0 33 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015640
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	469.28
ALogP	-0.7898
MLogP	3.88
XLogP	5.963
HDA	5
HBD	0
Rotatable Bonds	5
TPSA	49.39
RO5 Violation	1