NPASS Natural Product

Natural Product: NPC177830

Natural Product ID:	NPC177830
Common Name:	Rel-Saurulignan E
IUPAC Name:	2-[(2S,3R)-4-(6-hydroxy-1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-5-methoxycyclohexa-2,5-diene-1,4-dione
Synonyms:
Molecular Formula:	C20H22O6
Standard InCHIKey:	GCVRPBKVJNWDBK-NWDGAFQWSA-N
Standard InCHI:	InChI=1S/C20H22O6/c1-11(4-13-6-17(23)18(24-3)8-15(13)21)12(2)5-14-7-19-20(9-16(14)22)26-10-25-19/h6-9,11-12,22H,4-5,10H2,1-3H3/t11-,12+/m0/s1
Canonical SMILES:	C[C@H]([C@@H](Cc1cc2OCOc2cc1O)C)CC1=CC(=O)C(=CC1=O)OC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO20323	Saururus chinensis	Species	Saururaceae	Eukaryota	Aerial parts			PMID[24387347]

Biological Activity

Activity Type	# Activity
IC50	3
Others	3

Activity Type	# Activity
Others	6

Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	Inhibition	=	98.7	%	16499318
NPT2	Others	Unspecified	IC50	=	61700	nM	21036050
NPT2	Others	Unspecified	Inhibition	=	90.4	%	Open TG-GATES in vivo data: Hematology
NPT2	Others	Unspecified	Inhibition	=	92	%	Open TG-GATES in vivo data: Hematology
NPT2	Others	Unspecified	IC50	=	9800	nM	16562846
NPT2	Others	Unspecified	IC50	=	14000	nM	16562846

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 NPC177830 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	263
0.1-0.2	1147
0.2-0.3	2194
0.3-0.4	5217
0.4-0.5	7927
0.5-0.6	2763
0.6-0.7	4285
0.7-0.8	6542
0.8-0.85	520
0.85-0.9	29
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9048	High Similarity	NPC472560
0.902	High Similarity	NPC474990
0.8819	High Similarity	NPC197166
0.8808	High Similarity	NPC475170
0.88	High Similarity	NPC304821
0.8699	High Similarity	NPC6369
0.8699	High Similarity	NPC30951
0.8699	High Similarity	NPC9068
0.8654	High Similarity	NPC167595
0.8654	High Similarity	NPC220462
0.8639	High Similarity	NPC284464
0.8627	High Similarity	NPC234152
0.8609	High Similarity	NPC25496
0.8609	High Similarity	NPC88345
0.86	High Similarity	NPC232883
0.8599	High Similarity	NPC62518
0.8599	High Similarity	NPC215375
0.8591	High Similarity	NPC474966
0.8553	High Similarity	NPC469512
0.8553	High Similarity	NPC469575
0.8544	High Similarity	NPC269906
0.8533	High Similarity	NPC50696
0.8533	High Similarity	NPC16353
0.8526	High Similarity	NPC476363
0.8526	High Similarity	NPC188962
0.8526	High Similarity	NPC42871
0.8526	High Similarity	NPC202249
0.8506	High Similarity	NPC477700
0.8506	High Similarity	NPC32079
0.85	High Similarity	NPC469475
0.85	High Similarity	NPC469518
0.8491	Intermediate Similarity	NPC295009
0.8491	Intermediate Similarity	NPC260640
0.8487	Intermediate Similarity	NPC30720
0.8477	Intermediate Similarity	NPC476843
0.8477	Intermediate Similarity	NPC474982
0.8477	Intermediate Similarity	NPC476841
0.8467	Intermediate Similarity	NPC474808
0.8457	Intermediate Similarity	NPC76482
0.8452	Intermediate Similarity	NPC220577
0.8438	Intermediate Similarity	NPC476244
0.8428	Intermediate Similarity	NPC285973
0.8428	Intermediate Similarity	NPC225624
0.8414	Intermediate Similarity	NPC239302
0.8408	Intermediate Similarity	NPC18954
0.84	Intermediate Similarity	NPC472332
0.84	Intermediate Similarity	NPC472335
0.8397	Intermediate Similarity	NPC35544
0.8397	Intermediate Similarity	NPC104728
0.8395	Intermediate Similarity	NPC476277
0.8389	Intermediate Similarity	NPC322021
0.8385	Intermediate Similarity	NPC475865
0.8377	Intermediate Similarity	NPC216223
0.8377	Intermediate Similarity	NPC668
0.8377	Intermediate Similarity	NPC477695
0.8377	Intermediate Similarity	NPC293757
0.8377	Intermediate Similarity	NPC174512
0.8377	Intermediate Similarity	NPC145569
0.8377	Intermediate Similarity	NPC474965
0.8366	Intermediate Similarity	NPC165389
0.8365	Intermediate Similarity	NPC472565
0.8365	Intermediate Similarity	NPC195832
0.8355	Intermediate Similarity	NPC307466
0.8355	Intermediate Similarity	NPC474158
0.8344	Intermediate Similarity	NPC478213
0.8344	Intermediate Similarity	NPC57211
0.8333	Intermediate Similarity	NPC28398
0.8333	Intermediate Similarity	NPC288316
0.8333	Intermediate Similarity	NPC477699
0.8333	Intermediate Similarity	NPC19158
0.8333	Intermediate Similarity	NPC51681
0.8333	Intermediate Similarity	NPC279061
0.8323	Intermediate Similarity	NPC12854
0.8313	Intermediate Similarity	NPC474770
0.8312	Intermediate Similarity	NPC93034
0.8312	Intermediate Similarity	NPC119660
0.8303	Intermediate Similarity	NPC475825
0.8303	Intermediate Similarity	NPC223375
0.8301	Intermediate Similarity	NPC474799
0.8301	Intermediate Similarity	NPC296575
0.8301	Intermediate Similarity	NPC33832
0.8301	Intermediate Similarity	NPC87295
0.8299	Intermediate Similarity	NPC145769
0.8293	Intermediate Similarity	NPC211309
0.8291	Intermediate Similarity	NPC284353
0.8291	Intermediate Similarity	NPC476065
0.8291	Intermediate Similarity	NPC267242
0.8291	Intermediate Similarity	NPC117154
0.8291	Intermediate Similarity	NPC478238
0.8291	Intermediate Similarity	NPC238834
0.8289	Intermediate Similarity	NPC15743
0.8289	Intermediate Similarity	NPC475000
0.8282	Intermediate Similarity	NPC113093
0.828	Intermediate Similarity	NPC20337
0.828	Intermediate Similarity	NPC24562
0.828	Intermediate Similarity	NPC153008
0.828	Intermediate Similarity	NPC245948
0.828	Intermediate Similarity	NPC148497
0.828	Intermediate Similarity	NPC52623
0.8278	Intermediate Similarity	NPC184641
0.8278	Intermediate Similarity	NPC133934
0.8278	Intermediate Similarity	NPC184684
0.8276	Intermediate Similarity	NPC192687
0.8276	Intermediate Similarity	NPC477694
0.8276	Intermediate Similarity	NPC184814
0.8276	Intermediate Similarity	NPC172673
0.8276	Intermediate Similarity	NPC224157
0.8276	Intermediate Similarity	NPC477705
0.8276	Intermediate Similarity	NPC63574
0.8269	Intermediate Similarity	NPC239363
0.8269	Intermediate Similarity	NPC103509
0.8267	Intermediate Similarity	NPC470855
0.8267	Intermediate Similarity	NPC278076
0.8263	Intermediate Similarity	NPC156635
0.8261	Intermediate Similarity	NPC162668
0.8261	Intermediate Similarity	NPC94155
0.8258	Intermediate Similarity	NPC472567
0.8258	Intermediate Similarity	NPC477698
0.8255	Intermediate Similarity	NPC474039
0.8255	Intermediate Similarity	NPC166184
0.825	Intermediate Similarity	NPC257914
0.825	Intermediate Similarity	NPC238405
0.825	Intermediate Similarity	NPC104459
0.8247	Intermediate Similarity	NPC116019
0.8239	Intermediate Similarity	NPC164244
0.8239	Intermediate Similarity	NPC477380
0.8235	Intermediate Similarity	NPC207732
0.8232	Intermediate Similarity	NPC42230
0.8232	Intermediate Similarity	NPC42892
0.8232	Intermediate Similarity	NPC311912
0.8232	Intermediate Similarity	NPC474948
0.8231	Intermediate Similarity	NPC196937
0.8231	Intermediate Similarity	NPC471390
0.8231	Intermediate Similarity	NPC471391
0.8228	Intermediate Similarity	NPC312763
0.8228	Intermediate Similarity	NPC136757
0.8228	Intermediate Similarity	NPC178195
0.8228	Intermediate Similarity	NPC246204
0.8228	Intermediate Similarity	NPC471981
0.8228	Intermediate Similarity	NPC60084
0.8228	Intermediate Similarity	NPC279930
0.8228	Intermediate Similarity	NPC348849
0.8225	Intermediate Similarity	NPC6709
0.8224	Intermediate Similarity	NPC474288
0.8224	Intermediate Similarity	NPC470811
0.8224	Intermediate Similarity	NPC477696
0.8224	Intermediate Similarity	NPC273657
0.8224	Intermediate Similarity	NPC477697
0.8224	Intermediate Similarity	NPC106920
0.8221	Intermediate Similarity	NPC45449
0.8221	Intermediate Similarity	NPC475738
0.8221	Intermediate Similarity	NPC36320
0.8221	Intermediate Similarity	NPC187923
0.8219	Intermediate Similarity	NPC477706
0.8217	Intermediate Similarity	NPC262623
0.8217	Intermediate Similarity	NPC28724
0.8217	Intermediate Similarity	NPC476434
0.8217	Intermediate Similarity	NPC151425
0.8217	Intermediate Similarity	NPC56184
0.8217	Intermediate Similarity	NPC272566
0.821	Intermediate Similarity	NPC76687
0.8207	Intermediate Similarity	NPC190144
0.8205	Intermediate Similarity	NPC102003
0.8205	Intermediate Similarity	NPC92722
0.82	Intermediate Similarity	NPC53722
0.82	Intermediate Similarity	NPC201404
0.82	Intermediate Similarity	NPC290714
0.8199	Intermediate Similarity	NPC476337
0.8194	Intermediate Similarity	NPC139839
0.8194	Intermediate Similarity	NPC262804
0.8194	Intermediate Similarity	NPC64948
0.8194	Intermediate Similarity	NPC71726
0.8194	Intermediate Similarity	NPC40654
0.8194	Intermediate Similarity	NPC77598
0.8193	Intermediate Similarity	NPC469506
0.8187	Intermediate Similarity	NPC181168
0.8187	Intermediate Similarity	NPC115281
0.8187	Intermediate Similarity	NPC207584
0.8187	Intermediate Similarity	NPC181960
0.8187	Intermediate Similarity	NPC163527
0.8187	Intermediate Similarity	NPC477885
0.8187	Intermediate Similarity	NPC258644
0.8187	Intermediate Similarity	NPC475592
0.8187	Intermediate Similarity	NPC19947
0.8182	Intermediate Similarity	NPC474446
0.8182	Intermediate Similarity	NPC157133
0.8182	Intermediate Similarity	NPC193779
0.8182	Intermediate Similarity	NPC88557
0.8182	Intermediate Similarity	NPC224687
0.8182	Intermediate Similarity	NPC476362
0.8176	Intermediate Similarity	NPC32557
0.8176	Intermediate Similarity	NPC476642
0.8176	Intermediate Similarity	NPC189960
0.817	Intermediate Similarity	NPC121661
0.817	Intermediate Similarity	NPC73467
0.817	Intermediate Similarity	NPC46880
0.817	Intermediate Similarity	NPC119663
0.8165	Intermediate Similarity	NPC297271
0.8165	Intermediate Similarity	NPC327225
0.8165	Intermediate Similarity	NPC53669

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC177830 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	279
0.1-0.2	865
0.2-0.3	1657
0.3-0.4	2686
0.4-0.5	1964
0.5-0.6	1069
0.6-0.7	521
0.7-0.8	111
0.8-0.85	9
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.828	Intermediate Similarity	NPD37	Approved
0.8137	Intermediate Similarity	NPD6234	Discontinued
0.8125	Intermediate Similarity	NPD3882	Suspended
0.8125	Intermediate Similarity	NPD4965	Approved
0.8125	Intermediate Similarity	NPD4966	Approved
0.8125	Intermediate Similarity	NPD4967	Phase 2
0.8077	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.8049	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.8012	Intermediate Similarity	NPD3818	Discontinued
0.7888	Intermediate Similarity	NPD2801	Approved
0.7885	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7882	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7818	Intermediate Similarity	NPD7199	Phase 2
0.7799	Intermediate Similarity	NPD1653	Approved
0.7798	Intermediate Similarity	NPD7228	Approved
0.7778	Intermediate Similarity	NPD7808	Phase 3
0.7765	Intermediate Similarity	NPD6797	Phase 2
0.7758	Intermediate Similarity	NPD5494	Approved
0.7746	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.773	Intermediate Similarity	NPD3817	Phase 2
0.7719	Intermediate Similarity	NPD7251	Discontinued
0.7716	Intermediate Similarity	NPD1934	Approved
0.7706	Intermediate Similarity	NPD7074	Phase 3
0.7692	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7647	Intermediate Similarity	NPD7054	Approved
0.7633	Intermediate Similarity	NPD7473	Discontinued
0.7605	Intermediate Similarity	NPD1247	Approved
0.7602	Intermediate Similarity	NPD7472	Approved
0.76	Intermediate Similarity	NPD3027	Phase 3
0.7593	Intermediate Similarity	NPD7028	Phase 2
0.7576	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7574	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7574	Intermediate Similarity	NPD6166	Phase 2
0.7574	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7564	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7562	Intermediate Similarity	NPD1512	Approved
0.7561	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.756	Intermediate Similarity	NPD6232	Discontinued
0.7548	Intermediate Similarity	NPD2935	Discontinued
0.7544	Intermediate Similarity	NPD5844	Phase 1
0.7534	Intermediate Similarity	NPD3705	Approved
0.753	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7514	Intermediate Similarity	NPD6559	Discontinued
0.75	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD3751	Discontinued
0.7485	Intermediate Similarity	NPD919	Approved
0.7468	Intermediate Similarity	NPD3750	Approved
0.7468	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7451	Intermediate Similarity	NPD1240	Approved
0.7442	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7438	Intermediate Similarity	NPD1511	Approved
0.7438	Intermediate Similarity	NPD6799	Approved
0.7432	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7425	Intermediate Similarity	NPD7075	Discontinued
0.7414	Intermediate Similarity	NPD7240	Approved
0.7412	Intermediate Similarity	NPD3926	Phase 2
0.741	Intermediate Similarity	NPD5402	Approved
0.7403	Intermediate Similarity	NPD230	Phase 1
0.7391	Intermediate Similarity	NPD2533	Approved
0.7391	Intermediate Similarity	NPD2532	Approved
0.7391	Intermediate Similarity	NPD2534	Approved
0.7378	Intermediate Similarity	NPD6599	Discontinued
0.7372	Intermediate Similarity	NPD1510	Phase 2
0.7356	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD1607	Approved
0.7351	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7349	Intermediate Similarity	NPD1465	Phase 2
0.7349	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD5090	Approved
0.7333	Intermediate Similarity	NPD5089	Approved
0.7325	Intermediate Similarity	NPD6099	Approved
0.7325	Intermediate Similarity	NPD6100	Approved
0.7312	Intermediate Similarity	NPD6190	Approved
0.7303	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7296	Intermediate Similarity	NPD2800	Approved
0.729	Intermediate Similarity	NPD6355	Discontinued
0.7288	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD4380	Phase 2
0.7251	Intermediate Similarity	NPD3787	Discontinued
0.7238	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD1613	Approved
0.7226	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD4357	Discontinued
0.7208	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD4749	Approved
0.7192	Intermediate Similarity	NPD5536	Phase 2
0.7186	Intermediate Similarity	NPD6801	Discontinued
0.7179	Intermediate Similarity	NPD447	Suspended
0.7152	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD3748	Approved
0.7143	Intermediate Similarity	NPD7819	Suspended
0.7134	Intermediate Similarity	NPD6651	Approved
0.7125	Intermediate Similarity	NPD1549	Phase 2
0.7124	Intermediate Similarity	NPD3018	Phase 2
0.7119	Intermediate Similarity	NPD7685	Pre-registration
0.7115	Intermediate Similarity	NPD4060	Phase 1
0.7115	Intermediate Similarity	NPD943	Approved
0.7108	Intermediate Similarity	NPD7458	Discontinued
0.7095	Intermediate Similarity	NPD1357	Approved
0.7091	Intermediate Similarity	NPD5403	Approved
0.7078	Intermediate Similarity	NPD4908	Phase 1
0.7069	Intermediate Similarity	NPD2403	Approved
0.7067	Intermediate Similarity	NPD422	Phase 1
0.7063	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD7266	Discontinued
0.7059	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD2798	Approved
0.7051	Intermediate Similarity	NPD6233	Phase 2
0.7041	Intermediate Similarity	NPD4585	Approved
0.7037	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD4110	Phase 3
0.7034	Intermediate Similarity	NPD5283	Phase 1
0.7013	Intermediate Similarity	NPD9494	Approved
0.7013	Intermediate Similarity	NPD2861	Phase 2
0.7005	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD2796	Approved
0.7	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD5353	Approved
0.6994	Remote Similarity	NPD8127	Discontinued
0.6993	Remote Similarity	NPD2797	Approved
0.6987	Remote Similarity	NPD6798	Discontinued
0.6987	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6987	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6987	Remote Similarity	NPD3268	Approved
0.6983	Remote Similarity	NPD7549	Discontinued
0.6975	Remote Similarity	NPD6674	Discontinued
0.6974	Remote Similarity	NPD2983	Phase 2
0.6974	Remote Similarity	NPD2982	Phase 2
0.697	Remote Similarity	NPD5401	Approved
0.697	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6962	Remote Similarity	NPD1933	Approved
0.6959	Remote Similarity	NPD7768	Phase 2
0.6954	Remote Similarity	NPD1610	Phase 2
0.6933	Remote Similarity	NPD4628	Phase 3
0.6933	Remote Similarity	NPD8166	Discontinued
0.6923	Remote Similarity	NPD7411	Suspended
0.6919	Remote Similarity	NPD3749	Approved
0.6914	Remote Similarity	NPD5242	Approved
0.6908	Remote Similarity	NPD9269	Phase 2
0.6908	Remote Similarity	NPD2981	Phase 2
0.6897	Remote Similarity	NPD228	Approved
0.6897	Remote Similarity	NPD6959	Discontinued
0.6894	Remote Similarity	NPD1551	Phase 2
0.6885	Remote Similarity	NPD6842	Approved
0.6885	Remote Similarity	NPD6841	Approved
0.6885	Remote Similarity	NPD6843	Phase 3
0.6878	Remote Similarity	NPD6779	Approved
0.6878	Remote Similarity	NPD6781	Approved
0.6878	Remote Similarity	NPD6778	Approved
0.6878	Remote Similarity	NPD6776	Approved
0.6878	Remote Similarity	NPD6780	Approved
0.6878	Remote Similarity	NPD6782	Approved
0.6878	Remote Similarity	NPD6777	Approved
0.6875	Remote Similarity	NPD4750	Phase 3
0.6871	Remote Similarity	NPD1243	Approved
0.6871	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD9268	Approved
0.6859	Remote Similarity	NPD7435	Discontinued
0.6859	Remote Similarity	NPD7680	Approved
0.6857	Remote Similarity	NPD5711	Approved
0.6857	Remote Similarity	NPD7229	Phase 3
0.6857	Remote Similarity	NPD5710	Approved
0.6852	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6852	Remote Similarity	NPD6005	Phase 3
0.6852	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6852	Remote Similarity	NPD6002	Phase 3
0.6852	Remote Similarity	NPD6004	Phase 3
0.6851	Remote Similarity	NPD3534	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD1091	Approved
0.6832	Remote Similarity	NPD2799	Discontinued
0.6831	Remote Similarity	NPD8434	Phase 2
0.6826	Remote Similarity	NPD1940	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD4626	Approved
0.6815	Remote Similarity	NPD7095	Approved
0.6797	Remote Similarity	NPD1608	Approved
0.6788	Remote Similarity	NPD2219	Phase 1
0.6786	Remote Similarity	NPD920	Approved
0.678	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6776	Remote Similarity	NPD3496	Discontinued
0.6772	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6772	Remote Similarity	NPD1296	Phase 2
0.6772	Remote Similarity	NPD3764	Approved
0.6771	Remote Similarity	NPD7696	Phase 3
0.6771	Remote Similarity	NPD7697	Approved
0.6771	Remote Similarity	NPD7698	Approved
0.6768	Remote Similarity	NPD2654	Approved
0.6766	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6758	Remote Similarity	NPD8313	Approved
0.6758	Remote Similarity	NPD8312	Approved
0.675	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.675	Remote Similarity	NPD5124	Phase 1
0.6748	Remote Similarity	NPD2344	Approved
0.6748	Remote Similarity	NPD5762	Approved
0.6748	Remote Similarity	NPD5763	Approved
0.6744	Remote Similarity	NPD8455	Phase 2
0.6736	Remote Similarity	NPD7871	Phase 2
0.6736	Remote Similarity	NPD7870	Phase 2

Structure

NPC177830 OpenBabel07101718202D 26 28 0 0 1 0 0 0 0 0999 V2000 2.3902 4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 5.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9882 -0.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5241 2.9781 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 2.3902 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 4.1222 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 1.5241 3.9781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6581 4.4781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3902 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 3.2562 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 3.2562 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1222 1.4781 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 3.2562 3.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 2.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 -0.0219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9882 0.9781 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 24 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 13 2 0 0 0 0 6 17 1 0 0 0 0 7 14 2 0 0 0 0 7 19 1 0 0 0 0 8 15 1 0 0 0 0 8 18 2 0 0 0 0 9 16 2 0 0 0 0 9 20 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 1 1 1 0 0 0 11 12 1 0 0 0 0 12 2 1 1 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 21 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	73891061
ChEMBL	CHEMBL3104948
ZINC

Physicochemical Properties

Molecular Weight:	358.14
ALogP:	-0.3534
MLogP:	3
XLogP:	2.886
# Rotatable Bonds:	10
Polar Surface Area:	82.06
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	26

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