NPASS Natural Product

Natural Product: NPC88557

Natural Product ID:	NPC88557
Common Name:	Schisantherin A
IUPAC Name:
Synonyms:
Molecular Formula:	C29H30O9
Standard InCHIKey:	VJGNXZQPNWMFAQ-SSEZWIOCSA-N
Standard InCHI:	InChI=1S/C29H30O9/c1-15-11-17-12-20-24(37-14-36-20)23(30)21(17)22-18(13-19(33-3)25(34-4)26(22)35-5)27(29(15,2)32)38-28(31)16-9-7-6-8-10-16/h6-10,12-13,15,27,30,32H,11,14H2,1-5H3/t15-,27-,29-/m0/s1
Canonical SMILES:	COc1cc2c(c(c1OC)OC)c1c(cc3c(c1O)OCO3)C[C@@H]([C@]([C@H]2OC(=O)c1ccccc1)(C)O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO33401	schisandra sphenathera	Species	Schisandraceae	Eukaryota	Stems	PMID[23237974]
NPO25239	Kadsura peltigera	Species	Schisandraceae	Eukaryota		HerDing*
NPO25239	Kadsura peltigera	Species	Schisandraceae	Eukaryota		TCMID*
NPO8367	Fructus schiandrae	NA	NA	NA		TCMID*

Biological Activity

Activity Type	# Activity
IC50	10
Others	9

Activity Type	# Activity
Cell Line	3
Individual Protein	9
Organism	5
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT963	Organism	Hepatitis B virus	Hepatitis B virus	Inhibition	=	23.9	%	19640714
NPT963	Organism	Hepatitis B virus	Hepatitis B virus	Inhibition	=	0	%	19640714
NPT1594	Individual Protein	Multidrug resistance-associated protein 1	Homo sapiens	IC50	=	0.0004	ug/ml	17129588
NPT1594	Individual Protein	Multidrug resistance-associated protein 1	Homo sapiens	IC50	=	1.597	ug/ml	17129588
NPT1594	Individual Protein	Multidrug resistance-associated protein 1	Homo sapiens	IC50	=	0.0033	ug/ml	17129588
NPT1594	Individual Protein	Multidrug resistance-associated protein 1	Homo sapiens	IC50	=	0.058	ug/ml	17129588
NPT1594	Individual Protein	Multidrug resistance-associated protein 1	Homo sapiens	IC50	=	0.085	ug/ml	17129588
NPT1594	Individual Protein	Multidrug resistance-associated protein 1	Homo sapiens	IC50	=	0.855	ug/ml	17129588
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	5.31	%	23062825
NPT67	Individual Protein	Cholinesterase	Equus caballus	Inhibition	=	-0.32	%	23062825
NPT176	Organism	Artemia salina	Artemia salina	LC50	=	73.5	ug/ml	23237974
NPT4026	Individual Protein	DNA-binding protein inhibitor ID-1	Homo sapiens	Inhibition	=	41	%	23237974
NPT2	Others	Unspecified		IC50	>	100000	nM	23237974
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	>	100000	nM	23237974
NPT2	Others	Unspecified		IC50	=	100000	nM	23237974
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	74300	nM	23237974
NPT71	Cell Line	HEK293	Homo sapiens	Inhibition	=	10.9	%	24018191

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 NPC88557 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	292
0.1-0.2	1129
0.2-0.3	2196
0.3-0.4	4951
0.4-0.5	7303
0.5-0.6	3444
0.6-0.7	3620
0.7-0.8	6295
0.8-0.85	1393
0.85-0.9	222
0.9-0.95	37
0.95-1	7

Similarity Score	Similarity Level	Natural Product ID
0.9937	High Similarity	NPC311912
0.9748	High Similarity	NPC320471
0.9748	High Similarity	NPC83049
0.9748	High Similarity	NPC118162
0.9688	High Similarity	NPC79322
0.956	High Similarity	NPC42797
0.95	High Similarity	NPC291977
0.9437	High Similarity	NPC280778
0.9437	High Similarity	NPC473445
0.939	High Similarity	NPC469506
0.9375	High Similarity	NPC258322
0.9375	High Similarity	NPC191352
0.9375	High Similarity	NPC319749
0.9371	High Similarity	NPC230531
0.9371	High Similarity	NPC215400
0.9333	High Similarity	NPC477881
0.9212	High Similarity	NPC477883
0.9202	High Similarity	NPC477884
0.9187	High Similarity	NPC475592
0.9182	High Similarity	NPC238834
0.9182	High Similarity	NPC476065
0.9167	High Similarity	NPC477880
0.9167	High Similarity	NPC477882
0.9152	High Similarity	NPC117911
0.908	High Similarity	NPC249070
0.9057	High Similarity	NPC126405
0.9057	High Similarity	NPC77237
0.9057	High Similarity	NPC217708
0.9057	High Similarity	NPC474606
0.9057	High Similarity	NPC308739
0.9057	High Similarity	NPC16791
0.9057	High Similarity	NPC297271
0.9057	High Similarity	NPC53669
0.9051	High Similarity	NPC475756
0.9042	High Similarity	NPC178737
0.9042	High Similarity	NPC471181
0.903	High Similarity	NPC474042
0.903	High Similarity	NPC174734
0.9024	High Similarity	NPC469518
0.9024	High Similarity	NPC469475
0.9012	High Similarity	NPC325122
0.9012	High Similarity	NPC328122
0.9	High Similarity	NPC473736
0.9	High Similarity	NPC198461
0.8994	High Similarity	NPC476434
0.8994	High Similarity	NPC196771
0.8994	High Similarity	NPC471154
0.8963	High Similarity	NPC469512
0.8938	High Similarity	NPC477377
0.8938	High Similarity	NPC24562
0.8938	High Similarity	NPC475141
0.8931	High Similarity	NPC224472
0.8909	High Similarity	NPC475865
0.8889	High Similarity	NPC477380
0.8882	High Similarity	NPC473713
0.8882	High Similarity	NPC472723
0.8882	High Similarity	NPC178195
0.8882	High Similarity	NPC348849
0.8882	High Similarity	NPC312763
0.8875	High Similarity	NPC477378
0.8875	High Similarity	NPC475229
0.8875	High Similarity	NPC267091
0.8868	High Similarity	NPC470916
0.8862	High Similarity	NPC471180
0.8848	High Similarity	NPC22130
0.8848	High Similarity	NPC116838
0.8841	High Similarity	NPC474770
0.8841	High Similarity	NPC91634
0.8841	High Similarity	NPC268718
0.8841	High Similarity	NPC150943
0.8837	High Similarity	NPC53680
0.8837	High Similarity	NPC208797
0.8834	High Similarity	NPC143328
0.8834	High Similarity	NPC477885
0.8834	High Similarity	NPC115281
0.8834	High Similarity	NPC181168
0.8834	High Similarity	NPC163527
0.8812	High Similarity	NPC243891
0.8805	High Similarity	NPC474393
0.8805	High Similarity	NPC474347
0.8795	High Similarity	NPC121290
0.8773	High Similarity	NPC473323
0.8772	High Similarity	NPC79736
0.8772	High Similarity	NPC67629
0.8772	High Similarity	NPC297574
0.8757	High Similarity	NPC180768
0.875	High Similarity	NPC24425
0.875	High Similarity	NPC316989
0.8742	High Similarity	NPC325720
0.8742	High Similarity	NPC198129
0.8742	High Similarity	NPC477375
0.8742	High Similarity	NPC316676
0.8742	High Similarity	NPC327352
0.8742	High Similarity	NPC252281
0.8735	High Similarity	NPC14030
0.8735	High Similarity	NPC291957
0.8727	High Similarity	NPC24627
0.8727	High Similarity	NPC53889
0.8721	High Similarity	NPC267549
0.872	High Similarity	NPC472860
0.872	High Similarity	NPC19947
0.872	High Similarity	NPC207584
0.8713	High Similarity	NPC469354
0.8713	High Similarity	NPC193377
0.8704	High Similarity	NPC178574
0.8704	High Similarity	NPC245948
0.8704	High Similarity	NPC65591
0.8704	High Similarity	NPC474656
0.8696	High Similarity	NPC303519
0.8696	High Similarity	NPC477700
0.8696	High Similarity	NPC32079
0.8688	High Similarity	NPC477374
0.8688	High Similarity	NPC322426
0.8688	High Similarity	NPC477376
0.8688	High Similarity	NPC85141
0.8683	High Similarity	NPC14294
0.8683	High Similarity	NPC116759
0.8683	High Similarity	NPC470898
0.8679	High Similarity	NPC295297
0.8675	High Similarity	NPC288149
0.8675	High Similarity	NPC216916
0.8675	High Similarity	NPC469889
0.8671	High Similarity	NPC80956
0.8667	High Similarity	NPC474043
0.8667	High Similarity	NPC125713
0.8667	High Similarity	NPC87317
0.8659	High Similarity	NPC227062
0.8659	High Similarity	NPC237946
0.8659	High Similarity	NPC32373
0.8659	High Similarity	NPC29727
0.8655	High Similarity	NPC219600
0.8655	High Similarity	NPC166674
0.8655	High Similarity	NPC34436
0.8655	High Similarity	NPC473550
0.8655	High Similarity	NPC263119
0.8655	High Similarity	NPC46640
0.8655	High Similarity	NPC316539
0.8655	High Similarity	NPC184624
0.865	High Similarity	NPC473425
0.865	High Similarity	NPC103197
0.865	High Similarity	NPC30009
0.8647	High Similarity	NPC212748
0.8642	High Similarity	NPC272566
0.8642	High Similarity	NPC220577
0.8639	High Similarity	NPC473818
0.8636	High Similarity	NPC475360
0.8634	High Similarity	NPC473989
0.8631	High Similarity	NPC475738
0.8625	High Similarity	NPC304821
0.8625	High Similarity	NPC252402
0.8625	High Similarity	NPC102934
0.8623	High Similarity	NPC22324
0.8623	High Similarity	NPC33298
0.8623	High Similarity	NPC76687
0.8623	High Similarity	NPC198796
0.8623	High Similarity	NPC61141
0.8623	High Similarity	NPC285108
0.8621	High Similarity	NPC8940
0.8621	High Similarity	NPC170203
0.8616	High Similarity	NPC321958
0.8616	High Similarity	NPC321696
0.8614	High Similarity	NPC203020
0.8614	High Similarity	NPC96593
0.8614	High Similarity	NPC239966
0.8608	High Similarity	NPC73467
0.8608	High Similarity	NPC87883
0.8608	High Similarity	NPC121661
0.8606	High Similarity	NPC68324
0.8606	High Similarity	NPC114179
0.8606	High Similarity	NPC160512
0.8606	High Similarity	NPC289322
0.8606	High Similarity	NPC156818
0.8606	High Similarity	NPC226759
0.8606	High Similarity	NPC38779
0.8598	High Similarity	NPC203757
0.8596	High Similarity	NPC38438
0.8596	High Similarity	NPC235575
0.8596	High Similarity	NPC129930
0.8596	High Similarity	NPC471922
0.8596	High Similarity	NPC20114
0.8596	High Similarity	NPC312006
0.8596	High Similarity	NPC474075
0.8596	High Similarity	NPC471921
0.8596	High Similarity	NPC292712
0.8596	High Similarity	NPC471920
0.8596	High Similarity	NPC114550
0.8589	High Similarity	NPC149735
0.8588	High Similarity	NPC476279
0.858	High Similarity	NPC43065
0.8571	High Similarity	NPC216223
0.8571	High Similarity	NPC668
0.8571	High Similarity	NPC45943
0.8571	High Similarity	NPC35924
0.8571	High Similarity	NPC199172
0.8571	High Similarity	NPC223006
0.8571	High Similarity	NPC145569
0.8571	High Similarity	NPC272750
0.8571	High Similarity	NPC174512
0.8571	High Similarity	NPC474965
0.8571	High Similarity	NPC477695

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC88557 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	307
0.1-0.2	842
0.2-0.3	1580
0.3-0.4	2532
0.4-0.5	2073
0.5-0.6	1133
0.6-0.7	515
0.7-0.8	149
0.8-0.85	20
0.85-0.9	10
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8896	High Similarity	NPD6234	Discontinued
0.8704	High Similarity	NPD37	Approved
0.8659	High Similarity	NPD4967	Phase 2
0.8659	High Similarity	NPD4965	Approved
0.8659	High Similarity	NPD4966	Approved
0.8563	High Similarity	NPD7199	Phase 2
0.8545	High Similarity	NPD4868	Clinical (unspecified phase)
0.8529	High Similarity	NPD7228	Approved
0.8529	High Similarity	NPD3818	Discontinued
0.8509	High Similarity	NPD6980	Clinical (unspecified phase)
0.8462	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.8402	Intermediate Similarity	NPD6232	Discontinued
0.8372	Intermediate Similarity	NPD5844	Phase 1
0.8363	Intermediate Similarity	NPD7473	Discontinued
0.8249	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.8229	Intermediate Similarity	NPD6559	Discontinued
0.8218	Intermediate Similarity	NPD7074	Phase 3
0.821	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.8204	Intermediate Similarity	NPD1465	Phase 2
0.8161	Intermediate Similarity	NPD7054	Approved
0.8144	Intermediate Similarity	NPD1934	Approved
0.8114	Intermediate Similarity	NPD7472	Approved
0.8111	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8092	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8092	Intermediate Similarity	NPD6166	Phase 2
0.8092	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8079	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8023	Intermediate Similarity	NPD7685	Pre-registration
0.8023	Intermediate Similarity	NPD7240	Approved
0.8	Intermediate Similarity	NPD3882	Suspended
0.7988	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7966	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7966	Intermediate Similarity	NPD6797	Phase 2
0.7953	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7941	Intermediate Similarity	NPD3817	Phase 2
0.7921	Intermediate Similarity	NPD7251	Discontinued
0.7904	Intermediate Similarity	NPD1653	Approved
0.7882	Intermediate Similarity	NPD2801	Approved
0.7877	Intermediate Similarity	NPD7808	Phase 3
0.7805	Intermediate Similarity	NPD3750	Approved
0.779	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD7819	Suspended
0.7759	Intermediate Similarity	NPD5494	Approved
0.7746	Intermediate Similarity	NPD7075	Discontinued
0.7746	Intermediate Similarity	NPD3749	Approved
0.7735	Intermediate Similarity	NPD8312	Approved
0.7735	Intermediate Similarity	NPD8313	Approved
0.773	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7706	Intermediate Similarity	NPD4380	Phase 2
0.7696	Intermediate Similarity	NPD7680	Approved
0.7688	Intermediate Similarity	NPD7768	Phase 2
0.7683	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7673	Intermediate Similarity	NPD3764	Approved
0.7672	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7665	Intermediate Similarity	NPD1511	Approved
0.7651	Intermediate Similarity	NPD6190	Approved
0.764	Intermediate Similarity	NPD230	Phase 1
0.7622	Intermediate Similarity	NPD7266	Discontinued
0.7619	Intermediate Similarity	NPD2534	Approved
0.7619	Intermediate Similarity	NPD2532	Approved
0.7619	Intermediate Similarity	NPD2533	Approved
0.7614	Intermediate Similarity	NPD6959	Discontinued
0.761	Intermediate Similarity	NPD3027	Phase 3
0.7574	Intermediate Similarity	NPD1512	Approved
0.7572	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7572	Intermediate Similarity	NPD8455	Phase 2
0.7558	Intermediate Similarity	NPD7411	Suspended
0.7556	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7544	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7529	Intermediate Similarity	NPD5402	Approved
0.7529	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7514	Intermediate Similarity	NPD6801	Discontinued
0.75	Intermediate Similarity	NPD8151	Discontinued
0.75	Intermediate Similarity	NPD3751	Discontinued
0.75	Intermediate Similarity	NPD3748	Approved
0.7486	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD4628	Phase 3
0.7472	Intermediate Similarity	NPD7229	Phase 3
0.7469	Intermediate Similarity	NPD1613	Approved
0.7469	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7456	Intermediate Similarity	NPD6799	Approved
0.7455	Intermediate Similarity	NPD2935	Discontinued
0.7442	Intermediate Similarity	NPD7458	Discontinued
0.743	Intermediate Similarity	NPD3926	Phase 2
0.7427	Intermediate Similarity	NPD5403	Approved
0.7425	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7419	Intermediate Similarity	NPD8434	Phase 2
0.7416	Intermediate Similarity	NPD8127	Discontinued
0.7412	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7412	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7401	Intermediate Similarity	NPD919	Approved
0.7399	Intermediate Similarity	NPD6599	Discontinued
0.7394	Intermediate Similarity	NPD1510	Phase 2
0.7381	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7381	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7381	Intermediate Similarity	NPD7003	Approved
0.7374	Intermediate Similarity	NPD3787	Discontinued
0.7365	Intermediate Similarity	NPD1549	Phase 2
0.7333	Intermediate Similarity	NPD7435	Discontinued
0.7329	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7317	Intermediate Similarity	NPD1933	Approved
0.731	Intermediate Similarity	NPD5401	Approved
0.731	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.731	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7282	Intermediate Similarity	NPD5006	Approved
0.7282	Intermediate Similarity	NPD5005	Approved
0.7268	Intermediate Similarity	NPD6776	Approved
0.7268	Intermediate Similarity	NPD6777	Approved
0.7268	Intermediate Similarity	NPD6779	Approved
0.7268	Intermediate Similarity	NPD6781	Approved
0.7268	Intermediate Similarity	NPD6780	Approved
0.7268	Intermediate Similarity	NPD6778	Approved
0.7268	Intermediate Similarity	NPD6782	Approved
0.7267	Intermediate Similarity	NPD6273	Approved
0.7267	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD1240	Approved
0.725	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD7783	Phase 2
0.7246	Intermediate Similarity	NPD2796	Approved
0.7246	Intermediate Similarity	NPD1551	Phase 2
0.7241	Intermediate Similarity	NPD3226	Approved
0.7239	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7239	Intermediate Similarity	NPD6798	Discontinued
0.7238	Intermediate Similarity	NPD5242	Approved
0.7222	Intermediate Similarity	NPD4908	Phase 1
0.7219	Intermediate Similarity	NPD6674	Discontinued
0.7215	Intermediate Similarity	NPD3705	Approved
0.7212	Intermediate Similarity	NPD447	Suspended
0.7212	Intermediate Similarity	NPD6355	Discontinued
0.7204	Intermediate Similarity	NPD7549	Discontinued
0.72	Intermediate Similarity	NPD7028	Phase 2
0.7194	Intermediate Similarity	NPD6823	Phase 2
0.7176	Intermediate Similarity	NPD8166	Discontinued
0.7169	Intermediate Similarity	NPD1607	Approved
0.7165	Intermediate Similarity	NPD4420	Approved
0.7152	Intermediate Similarity	NPD943	Approved
0.7152	Intermediate Similarity	NPD4060	Phase 1
0.7143	Intermediate Similarity	NPD5406	Approved
0.7143	Intermediate Similarity	NPD5408	Approved
0.7143	Intermediate Similarity	NPD7930	Approved
0.7143	Intermediate Similarity	NPD5405	Approved
0.7143	Intermediate Similarity	NPD2438	Suspended
0.7143	Intermediate Similarity	NPD5404	Approved
0.7143	Intermediate Similarity	NPD8150	Discontinued
0.7135	Intermediate Similarity	NPD5353	Approved
0.7134	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7127	Intermediate Similarity	NPD1247	Approved
0.7125	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7121	Intermediate Similarity	NPD7870	Phase 2
0.7121	Intermediate Similarity	NPD7871	Phase 2
0.7114	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD7874	Approved
0.7101	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7091	Intermediate Similarity	NPD6233	Phase 2
0.7088	Intermediate Similarity	NPD5710	Approved
0.7088	Intermediate Similarity	NPD5711	Approved
0.7076	Intermediate Similarity	NPD4110	Phase 3
0.7076	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7071	Intermediate Similarity	NPD7697	Approved
0.7071	Intermediate Similarity	NPD7698	Approved
0.7071	Intermediate Similarity	NPD7696	Phase 3
0.7059	Intermediate Similarity	NPD7038	Approved
0.7059	Intermediate Similarity	NPD7039	Approved
0.7055	Intermediate Similarity	NPD9494	Approved
0.7052	Intermediate Similarity	NPD7390	Discontinued
0.7041	Intermediate Similarity	NPD6099	Approved
0.7041	Intermediate Similarity	NPD6100	Approved
0.7039	Intermediate Similarity	NPD4288	Approved
0.7037	Intermediate Similarity	NPD2797	Approved
0.7035	Intermediate Similarity	NPD8320	Phase 1
0.7035	Intermediate Similarity	NPD8319	Approved
0.7029	Intermediate Similarity	NPD920	Approved
0.7015	Intermediate Similarity	NPD7701	Phase 2
0.701	Intermediate Similarity	NPD6534	Approved
0.701	Intermediate Similarity	NPD6535	Approved
0.7	Intermediate Similarity	NPD2346	Discontinued
0.6995	Remote Similarity	NPD7801	Approved
0.6994	Remote Similarity	NPD2798	Approved
0.6982	Remote Similarity	NPD4308	Phase 3
0.6982	Remote Similarity	NPD2799	Discontinued
0.6982	Remote Similarity	NPD651	Clinical (unspecified phase)
0.6978	Remote Similarity	NPD6746	Phase 2
0.6975	Remote Similarity	NPD1283	Approved
0.697	Remote Similarity	NPD4625	Phase 3
0.6966	Remote Similarity	NPD6386	Approved
0.6966	Remote Similarity	NPD6385	Approved
0.6966	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6961	Remote Similarity	NPD6971	Discontinued
0.6961	Remote Similarity	NPD7827	Phase 1
0.6957	Remote Similarity	NPD9269	Phase 2
0.6949	Remote Similarity	NPD3455	Phase 2
0.6946	Remote Similarity	NPD2979	Phase 3
0.6946	Remote Similarity	NPD3620	Phase 2
0.6946	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.6935	Remote Similarity	NPD7177	Discontinued
0.6931	Remote Similarity	NPD7585	Approved
0.6928	Remote Similarity	NPD3268	Approved

Structure

CID88557 OpenBabel06191715422D 38 42 0 0 1 0 0 0 0 0999 V2000 -0.3169 1.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9684 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6907 -5.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1325 -4.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5976 -3.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3845 -1.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6096 -2.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2570 -0.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7072 -2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3546 -0.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6674 0.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2023 -2.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5529 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6907 0.6907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5797 -1.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3581 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6907 -1.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6907 -3.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0498 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3581 -0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6674 -1.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 -1.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0498 -0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6674 -3.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1558 -2.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6773 -0.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2040 -2.4419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5498 0.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5946 0.7749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2023 -4.2051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1558 -4.2051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1093 -2.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9788 0.3018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9788 -1.2786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9024 -1.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 16 2 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 12 17 2 0 0 0 0 12 20 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 29 1 6 0 0 0 16 28 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 27 1 0 0 0 0 19 25 2 0 0 0 0 19 33 1 0 0 0 0 20 24 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 26 2 0 0 0 0 23 24 1 0 0 0 0 23 30 1 0 0 0 0 24 37 1 0 0 0 0 25 26 1 0 0 0 0 25 34 1 0 0 0 0 26 35 1 0 0 0 0 27 29 1 1 0 0 0 27 38 1 0 0 0 0 28 31 2 0 0 0 0 28 38 1 0 0 0 0 29 2 1 1 0 0 0 29 32 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	45484556
ChEMBL	CHEMBL565966
ZINC

Physicochemical Properties

Molecular Weight:	522.19
ALogP:	-0.911
MLogP:	3.66
XLogP:	4.244
# Rotatable Bonds:	13
Polar Surface Area:	112.91
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	38

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