NPASS Natural Product

Natural Product: NPC227002

Natural Product ID:	NPC227002
Common Name:	(+)-Isootobaphenol
IUPAC Name:	4-[(5S,6S,7R)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]-2-methoxyphenol
Synonyms:
Molecular Formula:	C20H22O4
Standard InCHIKey:	ZTNZPWXCSNAVLW-JGRMJRGVSA-N
Standard InCHI:	InChI=1S/C20H22O4/c1-11-6-14-8-18-19(24-10-23-18)9-15(14)20(12(11)2)13-4-5-16(21)17(7-13)22-3/h4-5,7-9,11-12,20-21H,6,10H2,1-3H3/t11-,12+,20+/m1/s1
Canonical SMILES:	COc1cc(ccc1O)[C@@H]1[C@@H](C)[C@H](C)Cc2c1cc1OCOc1c2
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO19928	Lachnoanaerobaculum saburreum	Species	Lachnospiraceae	Bacteria		UNPD*
NPO2665	Andinobates fulguritus	Species	Dendrobatidae	Eukaryota		UNPD*
NPO5241	Myristica fragrans	Species	Myristicaceae	Eukaryota	Seeds	PMID[17998162]
NPO19979	Schisandra glaucescens	Species	Schisandraceae	Eukaryota	fruit	PMID[24927000]
NPO5746	Pancratium trianthum	Species	Amaryllidaceae	Eukaryota		UNPD*
NPO4539	Ipomoea cristulata	Species	Convolvulaceae	Eukaryota		UNPD*
NPO5162	Comaster multifida	Species	Comatulidae	Eukaryota		UNPD*
NPO5334	Rhodotypos scandens	Species	Rosaceae	Eukaryota		UNPD*
NPO490	Lophozonia menziesii	Species	Nothofagaceae	Eukaryota		UNPD*
NPO7237	Xanthostemon oppositifolius	Species	Myrtaceae	Eukaryota		UNPD*
NPO7393	Esenbeckia nesiotica	Species	Rutaceae	Eukaryota		UNPD*
NPO28409	Lens phaseoloides	Species	Fabaceae	Eukaryota		UNPD*
NPO1382	Hyptis tomentosa	Species	Lamiaceae	Eukaryota		UNPD*
NPO5241	Myristica fragrans	Species	Myristicaceae	Eukaryota		UNPD*
NPO6113	Piper pedicellosum	Species	Piperaceae	Eukaryota		UNPD*
NPO17811	Cephalonoplos segetum	Species	Asteraceae	Eukaryota		UNPD*
NPO8532	Helipterum tenellum	Species	Asteraceae	Eukaryota		UNPD*
NPO8303	Catalpa bignonioides	Species	Bignoniaceae	Eukaryota		UNPD*

Biological Activity

Activity Type	# Activity
IC50	3
Others	5

Activity Type	# Activity
Individual Protein	4
Others	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Inhibition	=	40.9	%	17998162
NPT2	Others	Unspecified		IC50	=	7300	nM	17998162
NPT1	Others	Radical scavenging activity		IC50	=	181100	nM	24927000
NPT1	Others	Radical scavenging activity		IC50	=	359700	nM	24927000
NPT78	Individual Protein	Beta amyloid A4 protein	Homo sapiens	Activity	=	57.7	%	24927000
NPT78	Individual Protein	Beta amyloid A4 protein	Homo sapiens	Activity	=	59.9	%	24927000
NPT78	Individual Protein	Beta amyloid A4 protein	Homo sapiens	Activity	=	60.5	%	24927000

Similar Natural Products in NPASS

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

● The left chart: Distribution of similarity level between NPC227002 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	242
0.1-0.2	1176
0.2-0.3	2237
0.3-0.4	6205
0.4-0.5	7235
0.5-0.6	3074
0.6-0.7	7162
0.7-0.8	2824
0.8-0.85	586
0.85-0.9	128
0.9-0.95	19
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.952	High Similarity	NPC274356
0.944	High Similarity	NPC17348
0.944	High Similarity	NPC266705
0.944	High Similarity	NPC228771
0.944	High Similarity	NPC29008
0.9291	High Similarity	NPC177167
0.9286	High Similarity	NPC9067
0.928	High Similarity	NPC249788
0.9225	High Similarity	NPC275950
0.9219	High Similarity	NPC277458
0.9219	High Similarity	NPC307050
0.9185	High Similarity	NPC191231
0.9154	High Similarity	NPC476345
0.9091	High Similarity	NPC471942
0.9084	High Similarity	NPC106739
0.9084	High Similarity	NPC471505
0.9077	High Similarity	NPC173308
0.9077	High Similarity	NPC181079
0.9048	High Similarity	NPC30462
0.9015	High Similarity	NPC169973
0.8992	High Similarity	NPC100129
0.8976	High Similarity	NPC317769
0.8976	High Similarity	NPC31344
0.896	High Similarity	NPC232316
0.896	High Similarity	NPC117780
0.896	High Similarity	NPC242885
0.896	High Similarity	NPC56214
0.896	High Similarity	NPC227217
0.896	High Similarity	NPC165133
0.896	High Similarity	NPC344161
0.896	High Similarity	NPC95614
0.8913	High Similarity	NPC253015
0.8913	High Similarity	NPC471065
0.8881	High Similarity	NPC135777
0.8881	High Similarity	NPC142547
0.8881	High Similarity	NPC184938
0.8881	High Similarity	NPC101624
0.888	High Similarity	NPC310338
0.888	High Similarity	NPC281298
0.8849	High Similarity	NPC272619
0.8849	High Similarity	NPC286245
0.8832	High Similarity	NPC29599
0.8819	High Similarity	NPC160380
0.8819	High Similarity	NPC301641
0.8819	High Similarity	NPC80241
0.8819	High Similarity	NPC38996
0.8806	High Similarity	NPC311256
0.88	High Similarity	NPC470626
0.8797	High Similarity	NPC161958
0.8797	High Similarity	NPC14224
0.8797	High Similarity	NPC97316
0.8786	High Similarity	NPC33832
0.8769	High Similarity	NPC40352
0.8769	High Similarity	NPC213711
0.875	High Similarity	NPC85488
0.8741	High Similarity	NPC313081
0.872	High Similarity	NPC293619
0.8705	High Similarity	NPC265154
0.8696	High Similarity	NPC472711
0.8686	High Similarity	NPC123526
0.8686	High Similarity	NPC88640
0.8686	High Similarity	NPC193666
0.8682	High Similarity	NPC280704
0.8671	High Similarity	NPC24425
0.8657	High Similarity	NPC104077
0.8657	High Similarity	NPC219671
0.8657	High Similarity	NPC228843
0.8657	High Similarity	NPC321502
0.8657	High Similarity	NPC147616
0.8657	High Similarity	NPC259742
0.8647	High Similarity	NPC63574
0.8636	High Similarity	NPC129570
0.8636	High Similarity	NPC128208
0.8636	High Similarity	NPC184733
0.8636	High Similarity	NPC201069
0.8636	High Similarity	NPC282703
0.8636	High Similarity	NPC45774
0.8636	High Similarity	NPC11258
0.8636	High Similarity	NPC21867
0.8633	High Similarity	NPC133934
0.8633	High Similarity	NPC184641
0.8633	High Similarity	NPC184684
0.8623	High Similarity	NPC284464
0.8613	High Similarity	NPC196420
0.8613	High Similarity	NPC474039
0.8603	High Similarity	NPC158142
0.8603	High Similarity	NPC200557
0.8603	High Similarity	NPC10314
0.8603	High Similarity	NPC69029
0.8603	High Similarity	NPC108198
0.8603	High Similarity	NPC294884
0.8601	High Similarity	NPC44452
0.8594	High Similarity	NPC207613
0.8593	High Similarity	NPC471391
0.8593	High Similarity	NPC471390
0.8571	High Similarity	NPC470633
0.8571	High Similarity	NPC185307
0.8571	High Similarity	NPC228769
0.8571	High Similarity	NPC477898
0.8571	High Similarity	NPC470950
0.8571	High Similarity	NPC475875
0.8561	High Similarity	NPC106511
0.8561	High Similarity	NPC282291
0.8561	High Similarity	NPC166137
0.8551	High Similarity	NPC184613
0.8551	High Similarity	NPC30951
0.8551	High Similarity	NPC6369
0.855	High Similarity	NPC148627
0.854	High Similarity	NPC202846
0.854	High Similarity	NPC143139
0.8529	High Similarity	NPC209199
0.8529	High Similarity	NPC125649
0.8529	High Similarity	NPC141023
0.8527	High Similarity	NPC113865
0.8527	High Similarity	NPC184651
0.8527	High Similarity	NPC324571
0.8527	High Similarity	NPC470212
0.8527	High Similarity	NPC54872
0.8527	High Similarity	NPC343720
0.8527	High Similarity	NPC312675
0.8527	High Similarity	NPC473853
0.8527	High Similarity	NPC262156
0.8511	High Similarity	NPC84181
0.8511	High Similarity	NPC470235
0.8511	High Similarity	NPC73467
0.8511	High Similarity	NPC121661
0.8511	High Similarity	NPC129417
0.8511	High Similarity	NPC283995
0.8507	High Similarity	NPC242807
0.8507	High Similarity	NPC64201
0.8507	High Similarity	NPC187998
0.8507	High Similarity	NPC184814
0.8507	High Similarity	NPC153739
0.8507	High Similarity	NPC257582
0.8507	High Similarity	NPC145305
0.8507	High Similarity	NPC77040
0.8507	High Similarity	NPC42300
0.8507	High Similarity	NPC241522
0.8507	High Similarity	NPC174495
0.8507	High Similarity	NPC92164
0.8507	High Similarity	NPC134764
0.8507	High Similarity	NPC171550
0.8504	High Similarity	NPC474040
0.85	High Similarity	NPC476356
0.85	High Similarity	NPC302506
0.85	High Similarity	NPC253878
0.85	High Similarity	NPC48309
0.85	High Similarity	NPC52664
0.8489	Intermediate Similarity	NPC177868
0.8485	Intermediate Similarity	NPC304630
0.8485	Intermediate Similarity	NPC17837
0.8478	Intermediate Similarity	NPC242715
0.8478	Intermediate Similarity	NPC56329
0.8467	Intermediate Similarity	NPC252343
0.8467	Intermediate Similarity	NPC241241
0.8462	Intermediate Similarity	NPC114505
0.8462	Intermediate Similarity	NPC15956
0.8462	Intermediate Similarity	NPC193473
0.8462	Intermediate Similarity	NPC213074
0.8462	Intermediate Similarity	NPC224674
0.8462	Intermediate Similarity	NPC275284
0.8462	Intermediate Similarity	NPC31325
0.8456	Intermediate Similarity	NPC196937
0.8451	Intermediate Similarity	NPC22150
0.8451	Intermediate Similarity	NPC38041
0.8451	Intermediate Similarity	NPC197352
0.8451	Intermediate Similarity	NPC166506
0.8451	Intermediate Similarity	NPC110763
0.8451	Intermediate Similarity	NPC279298
0.8451	Intermediate Similarity	NPC189239
0.8444	Intermediate Similarity	NPC7171
0.8444	Intermediate Similarity	NPC161557
0.8444	Intermediate Similarity	NPC27843
0.8444	Intermediate Similarity	NPC115207
0.8444	Intermediate Similarity	NPC158079
0.8444	Intermediate Similarity	NPC277804
0.8444	Intermediate Similarity	NPC228346
0.8444	Intermediate Similarity	NPC40432
0.844	Intermediate Similarity	NPC255566
0.844	Intermediate Similarity	NPC46092
0.844	Intermediate Similarity	NPC298317
0.8435	Intermediate Similarity	NPC103197
0.8435	Intermediate Similarity	NPC30009
0.8429	Intermediate Similarity	NPC471414
0.8421	Intermediate Similarity	NPC127587
0.8421	Intermediate Similarity	NPC21563
0.8421	Intermediate Similarity	NPC158737
0.8421	Intermediate Similarity	NPC165045
0.8421	Intermediate Similarity	NPC5428
0.8421	Intermediate Similarity	NPC118533
0.8417	Intermediate Similarity	NPC212942
0.8417	Intermediate Similarity	NPC29868
0.8417	Intermediate Similarity	NPC275061
0.8417	Intermediate Similarity	NPC230124
0.8417	Intermediate Similarity	NPC79622
0.8417	Intermediate Similarity	NPC6300
0.8417	Intermediate Similarity	NPC132804
0.8417	Intermediate Similarity	NPC132723
0.8417	Intermediate Similarity	NPC76032
0.8417	Intermediate Similarity	NPC243996

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC227002 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	243
0.1-0.2	923
0.2-0.3	1275
0.3-0.4	2695
0.4-0.5	2065
0.5-0.6	1116
0.6-0.7	679
0.7-0.8	153
0.8-0.85	10
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8657	High Similarity	NPD3620	Phase 2
0.8657	High Similarity	NPD3619	Clinical (unspecified phase)
0.84	Intermediate Similarity	NPD5283	Phase 1
0.8244	Intermediate Similarity	NPD3705	Approved
0.824	Intermediate Similarity	NPD228	Approved
0.8212	Intermediate Similarity	NPD6234	Discontinued
0.8154	Intermediate Similarity	NPD1357	Approved
0.8121	Intermediate Similarity	NPD37	Approved
0.808	Intermediate Similarity	NPD3022	Approved
0.808	Intermediate Similarity	NPD3021	Approved
0.8042	Intermediate Similarity	NPD6674	Discontinued
0.8029	Intermediate Similarity	NPD3027	Phase 3
0.7986	Intermediate Similarity	NPD4060	Phase 1
0.7985	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7985	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7961	Intermediate Similarity	NPD4966	Approved
0.7961	Intermediate Similarity	NPD4967	Phase 2
0.7961	Intermediate Similarity	NPD4965	Approved
0.7945	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7931	Intermediate Similarity	NPD5084	Clinical (unspecified phase)
0.7867	Intermediate Similarity	NPD7028	Phase 2
0.7848	Intermediate Similarity	NPD7228	Approved
0.781	Intermediate Similarity	NPD4624	Approved
0.7801	Intermediate Similarity	NPD3657	Discovery
0.7676	Intermediate Similarity	NPD5735	Approved
0.7643	Intermediate Similarity	NPD7199	Phase 2
0.7639	Intermediate Similarity	NPD4108	Discontinued
0.7606	Intermediate Similarity	NPD4140	Approved
0.7591	Intermediate Similarity	NPD5327	Phase 3
0.7589	Intermediate Similarity	NPD5111	Phase 2
0.7589	Intermediate Similarity	NPD5110	Phase 2
0.7589	Intermediate Similarity	NPD5109	Approved
0.7574	Intermediate Similarity	NPD3092	Approved
0.7571	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7556	Intermediate Similarity	NPD4626	Approved
0.7547	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7537	Intermediate Similarity	NPD3091	Approved
0.7536	Intermediate Similarity	NPD1283	Approved
0.7518	Intermediate Similarity	NPD7095	Approved
0.7515	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD4097	Suspended
0.7484	Intermediate Similarity	NPD2978	Approved
0.7484	Intermediate Similarity	NPD2977	Approved
0.7483	Intermediate Similarity	NPD1613	Approved
0.7483	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD7037	Approved
0.7482	Intermediate Similarity	NPD3094	Phase 2
0.7463	Intermediate Similarity	NPD5536	Phase 2
0.7415	Intermediate Similarity	NPD7266	Discontinued
0.7383	Intermediate Similarity	NPD8166	Discontinued
0.7383	Intermediate Similarity	NPD4110	Phase 3
0.7383	Intermediate Similarity	NPD6331	Phase 2
0.7383	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7379	Intermediate Similarity	NPD6353	Approved
0.7379	Intermediate Similarity	NPD4579	Clinical (unspecified phase)
0.7376	Intermediate Similarity	NPD2861	Phase 2
0.7365	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.736	Intermediate Similarity	NPD3020	Approved
0.7353	Intermediate Similarity	NPD1651	Approved
0.7343	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7342	Intermediate Similarity	NPD7833	Phase 2
0.7342	Intermediate Similarity	NPD7831	Phase 2
0.7342	Intermediate Similarity	NPD7832	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD5241	Discontinued
0.7333	Intermediate Similarity	NPD7240	Approved
0.7324	Intermediate Similarity	NPD4908	Phase 1
0.732	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7319	Intermediate Similarity	NPD1281	Approved
0.7313	Intermediate Similarity	NPD7157	Approved
0.7313	Intermediate Similarity	NPD709	Approved
0.7308	Intermediate Similarity	NPD2684	Approved
0.7305	Intermediate Similarity	NPD6584	Phase 3
0.7299	Intermediate Similarity	NPD5125	Phase 3
0.7299	Intermediate Similarity	NPD4059	Approved
0.7299	Intermediate Similarity	NPD3019	Approved
0.7299	Intermediate Similarity	NPD5126	Approved
0.7299	Intermediate Similarity	NPD3095	Discontinued
0.7297	Intermediate Similarity	NPD5762	Approved
0.7297	Intermediate Similarity	NPD5763	Approved
0.7292	Intermediate Similarity	NPD2674	Phase 3
0.7285	Intermediate Similarity	NPD6783	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD4625	Phase 3
0.7261	Intermediate Similarity	NPD5563	Clinical (unspecified phase)
0.7254	Intermediate Similarity	NPD5736	Approved
0.7252	Intermediate Similarity	NPD5451	Approved
0.7241	Intermediate Similarity	NPD1558	Phase 1
0.7226	Intermediate Similarity	NPD7458	Discontinued
0.7226	Intermediate Similarity	NPD5691	Approved
0.7222	Intermediate Similarity	NPD3144	Approved
0.7222	Intermediate Similarity	NPD3145	Approved
0.7218	Intermediate Similarity	NPD7843	Approved
0.7218	Intermediate Similarity	NPD5535	Approved
0.7214	Intermediate Similarity	NPD2983	Phase 2
0.7214	Intermediate Similarity	NPD2982	Phase 2
0.7214	Intermediate Similarity	NPD1669	Approved
0.72	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7192	Intermediate Similarity	NPD6355	Discontinued
0.7178	Intermediate Similarity	NPD2489	Approved
0.7178	Intermediate Similarity	NPD27	Approved
0.7174	Intermediate Similarity	NPD6516	Phase 2
0.7174	Intermediate Similarity	NPD2932	Approved
0.7174	Intermediate Similarity	NPD5846	Approved
0.7172	Intermediate Similarity	NPD8032	Phase 2
0.7171	Intermediate Similarity	NPD5058	Phase 3
0.716	Intermediate Similarity	NPD6232	Discontinued
0.7143	Intermediate Similarity	NPD2232	Approved
0.7143	Intermediate Similarity	NPD2230	Approved
0.7143	Intermediate Similarity	NPD2233	Approved
0.7143	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD2981	Phase 2
0.7134	Intermediate Similarity	NPD7473	Discontinued
0.7133	Intermediate Similarity	NPD4664	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD3018	Phase 2
0.7124	Intermediate Similarity	NPD7040	Clinical (unspecified phase)
0.7124	Intermediate Similarity	NPD7041	Phase 2
0.7123	Intermediate Similarity	NPD2979	Phase 3
0.712	Intermediate Similarity	NPD2859	Approved
0.712	Intermediate Similarity	NPD2860	Approved
0.7114	Intermediate Similarity	NPD2438	Suspended
0.7103	Intermediate Similarity	NPD6798	Discontinued
0.7103	Intermediate Similarity	NPD6812	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD4093	Discontinued
0.7099	Intermediate Similarity	NPD2342	Discontinued
0.7095	Intermediate Similarity	NPD7097	Phase 1
0.7095	Intermediate Similarity	NPD6896	Approved
0.7095	Intermediate Similarity	NPD6895	Approved
0.7092	Intermediate Similarity	NPD6582	Phase 2
0.7092	Intermediate Similarity	NPD6583	Phase 3
0.7091	Intermediate Similarity	NPD3818	Discontinued
0.709	Intermediate Similarity	NPD1138	Approved
0.709	Intermediate Similarity	NPD7635	Approved
0.7089	Intermediate Similarity	NPD7945	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD3060	Approved
0.7078	Intermediate Similarity	NPD7446	Clinical (unspecified phase)
0.7071	Intermediate Similarity	NPD1610	Phase 2
0.7067	Intermediate Similarity	NPD1375	Discontinued
0.7067	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD6387	Discontinued
0.7059	Intermediate Similarity	NPD6671	Approved
0.7055	Intermediate Similarity	NPD554	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD3051	Approved
0.7055	Intermediate Similarity	NPD6663	Approved
0.7051	Intermediate Similarity	NPD1653	Approved
0.705	Intermediate Similarity	NPD2668	Approved
0.705	Intermediate Similarity	NPD2667	Approved
0.7047	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.7047	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.7042	Intermediate Similarity	NPD6696	Suspended
0.704	Intermediate Similarity	NPD2934	Approved
0.704	Intermediate Similarity	NPD9296	Approved
0.704	Intermediate Similarity	NPD2933	Approved
0.7039	Intermediate Similarity	NPD7003	Approved
0.7039	Intermediate Similarity	NPD6658	Clinical (unspecified phase)
0.7035	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD6273	Approved
0.7015	Intermediate Similarity	NPD1137	Approved
0.7015	Intermediate Similarity	NPD1139	Approved
0.7014	Intermediate Similarity	NPD9494	Approved
0.7012	Intermediate Similarity	NPD2970	Approved
0.7012	Intermediate Similarity	NPD2969	Approved
0.7007	Intermediate Similarity	NPD5837	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD2161	Phase 2
0.7	Intermediate Similarity	NPD3847	Discontinued
0.6994	Remote Similarity	NPD8127	Discontinued
0.6993	Remote Similarity	NPD4339	Clinical (unspecified phase)
0.6987	Remote Similarity	NPD4727	Phase 1
0.6986	Remote Similarity	NPD5718	Phase 2
0.6974	Remote Similarity	NPD4236	Phase 3
0.6974	Remote Similarity	NPD4237	Approved
0.6974	Remote Similarity	NPD5177	Phase 3
0.6972	Remote Similarity	NPD4749	Approved
0.6968	Remote Similarity	NPD4160	Clinical (unspecified phase)
0.6966	Remote Similarity	NPD5752	Clinical (unspecified phase)
0.695	Remote Similarity	NPD1091	Approved
0.695	Remote Similarity	NPD1611	Approved
0.6944	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD7680	Approved
0.6939	Remote Similarity	NPD6233	Phase 2
0.6939	Remote Similarity	NPD1726	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD5929	Approved
0.6933	Remote Similarity	NPD5588	Approved
0.6929	Remote Similarity	NPD2286	Discontinued
0.6923	Remote Similarity	NPD8651	Approved
0.6923	Remote Similarity	NPD2922	Phase 1
0.6923	Remote Similarity	NPD7685	Pre-registration
0.6918	Remote Similarity	NPD2669	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD5604	Discontinued
0.6913	Remote Similarity	NPD2492	Phase 1
0.6913	Remote Similarity	NPD2157	Approved
0.6908	Remote Similarity	NPD2808	Discontinued
0.6905	Remote Similarity	NPD7074	Phase 3
0.6901	Remote Similarity	NPD1840	Phase 2
0.6899	Remote Similarity	NPD4005	Discontinued
0.6894	Remote Similarity	NPD2358	Clinical (unspecified phase)
0.6894	Remote Similarity	NPD968	Approved
0.6892	Remote Similarity	NPD3109	Approved
0.6892	Remote Similarity	NPD3110	Approved

Structure

CID227002 OpenBabel06191716022D 24 27 0 0 1 0 0 0 0 0999 V2000 -1.0739 -5.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 -4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5380 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -4.4781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9400 -3.9781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8060 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5380 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 -2.9781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4041 -0.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 0.0219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.8090 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 3 22 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 16 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 13 2 0 0 0 0 7 17 1 0 0 0 0 8 14 2 0 0 0 0 8 18 1 0 0 0 0 9 15 2 0 0 0 0 9 19 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 1 1 1 0 0 0 11 12 1 0 0 0 0 12 2 1 6 0 0 0 12 20 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 13 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	44447181
ChEMBL	CHEMBL428239
ZINC

Physicochemical Properties

Molecular Weight:	326.15
ALogP:	-0.2283
MLogP:	3.22
XLogP:	5.037
# Rotatable Bonds:	6
Polar Surface Area:	47.92
# H-Bond Aceptor:	0
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	24

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