NPASS Natural Product

Natural Product: NPC94499

Natural Product ID:	NPC94499
Common Name:	8-Demethoxy-10-O-Methylhostasine
IUPAC Name:	(3R,5'S,6'R,7'aR)-5',6'-dihydroxy-5,6-dimethoxy-1'-methylspiro[2-benzofuran-3,7'-3,5,6,7a-tetrahydro-2H-indole]-1-one
Synonyms:
Molecular Formula:	C18H21NO6
Standard InCHIKey:	NDQRWOMGPUUCEK-LMWIJYBJSA-N
Standard InCHI:	InChI=1S/C18H21NO6/c1-19-5-4-9-6-12(20)16(21)18(15(9)19)11-8-14(24-3)13(23-2)7-10(11)17(22)25-18/h6-8,12,15-16,20-21H,4-5H2,1-3H3/t12-,15+,16+,18+/m0/s1
Canonical SMILES:	COc1cc2c(cc1OC)C(=O)O[C@@]12[C@H](O)[C@@H](O)C=C2[C@H]1N(C)CC2
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
NPO22974	Hosta plantaginea	Species	Asparagaceae	Eukaryota				PMID[17822295]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT204	Individual Protein	Acetylcholinesterase	Homo sapiens	IC50	=	2320	nM	23747804

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 NPC94499 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	203
0.1-0.2	901
0.2-0.3	2275
0.3-0.4	6060
0.4-0.5	7021
0.5-0.6	5332
0.6-0.7	8528
0.7-0.8	536
0.8-0.85	27
0.85-0.9	2
0.9-0.95	4
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9444	High Similarity	NPC286135
0.9326	High Similarity	NPC33256
0.9205	High Similarity	NPC162694
0.9023	High Similarity	NPC35680
0.8877	High Similarity	NPC80472
0.8833	High Similarity	NPC141440
0.837	Intermediate Similarity	NPC230098
0.8352	Intermediate Similarity	NPC35345
0.8297	Intermediate Similarity	NPC474745
0.8261	Intermediate Similarity	NPC474746
0.8261	Intermediate Similarity	NPC475981
0.8251	Intermediate Similarity	NPC473562
0.8242	Intermediate Similarity	NPC474325
0.8211	Intermediate Similarity	NPC73020
0.8211	Intermediate Similarity	NPC14622
0.8211	Intermediate Similarity	NPC46744
0.8211	Intermediate Similarity	NPC124302
0.8211	Intermediate Similarity	NPC215098
0.8211	Intermediate Similarity	NPC70290
0.8187	Intermediate Similarity	NPC237044
0.8135	Intermediate Similarity	NPC202771
0.8135	Intermediate Similarity	NPC119818
0.8135	Intermediate Similarity	NPC328700
0.8135	Intermediate Similarity	NPC2173
0.8132	Intermediate Similarity	NPC304675
0.8125	Intermediate Similarity	NPC226652
0.8125	Intermediate Similarity	NPC72788
0.8125	Intermediate Similarity	NPC120671
0.8125	Intermediate Similarity	NPC314100
0.8079	Intermediate Similarity	NPC26353
0.8065	Intermediate Similarity	NPC475566
0.8043	Intermediate Similarity	NPC329816
0.801	Intermediate Similarity	NPC476500
0.7989	Intermediate Similarity	NPC474470
0.7978	Intermediate Similarity	NPC329992
0.7978	Intermediate Similarity	NPC4304
0.7967	Intermediate Similarity	NPC474708
0.7956	Intermediate Similarity	NPC252960
0.7947	Intermediate Similarity	NPC196231
0.7947	Intermediate Similarity	NPC226708
0.7947	Intermediate Similarity	NPC319549
0.7912	Intermediate Similarity	NPC475845
0.7897	Intermediate Similarity	NPC151470
0.7897	Intermediate Similarity	NPC64576
0.7897	Intermediate Similarity	NPC254045
0.7897	Intermediate Similarity	NPC201055
0.7889	Intermediate Similarity	NPC218614
0.7876	Intermediate Similarity	NPC66909
0.7857	Intermediate Similarity	NPC190332
0.7857	Intermediate Similarity	NPC67346
0.7857	Intermediate Similarity	NPC181653
0.7857	Intermediate Similarity	NPC57812
0.7857	Intermediate Similarity	NPC474324
0.7826	Intermediate Similarity	NPC477640
0.7826	Intermediate Similarity	NPC470739
0.7826	Intermediate Similarity	NPC225597
0.7816	Intermediate Similarity	NPC214239
0.7807	Intermediate Similarity	NPC99179
0.7802	Intermediate Similarity	NPC476002
0.7802	Intermediate Similarity	NPC474858
0.7784	Intermediate Similarity	NPC204580
0.7778	Intermediate Similarity	NPC249274
0.7778	Intermediate Similarity	NPC205167
0.7772	Intermediate Similarity	NPC474475
0.7766	Intermediate Similarity	NPC97086
0.7766	Intermediate Similarity	NPC43069
0.7766	Intermediate Similarity	NPC140577
0.776	Intermediate Similarity	NPC100566
0.7749	Intermediate Similarity	NPC166979
0.7744	Intermediate Similarity	NPC83019
0.7737	Intermediate Similarity	NPC18306
0.773	Intermediate Similarity	NPC227683
0.7717	Intermediate Similarity	NPC158148
0.7717	Intermediate Similarity	NPC82533
0.7717	Intermediate Similarity	NPC58766
0.7717	Intermediate Similarity	NPC86469
0.7717	Intermediate Similarity	NPC475686
0.7717	Intermediate Similarity	NPC290759
0.7717	Intermediate Similarity	NPC266176
0.7692	Intermediate Similarity	NPC320104
0.7677	Intermediate Similarity	NPC243483
0.7677	Intermediate Similarity	NPC232533
0.7676	Intermediate Similarity	NPC474953
0.767	Intermediate Similarity	NPC469540
0.767	Intermediate Similarity	NPC469539
0.7668	Intermediate Similarity	NPC63152
0.7665	Intermediate Similarity	NPC474427
0.7653	Intermediate Similarity	NPC293624
0.7647	Intermediate Similarity	NPC308267
0.7644	Intermediate Similarity	NPC214629
0.7641	Intermediate Similarity	NPC125924
0.7626	Intermediate Similarity	NPC311781
0.7624	Intermediate Similarity	NPC59028
0.7624	Intermediate Similarity	NPC92191
0.7619	Intermediate Similarity	NPC32154
0.7619	Intermediate Similarity	NPC149285
0.7614	Intermediate Similarity	NPC267414
0.7609	Intermediate Similarity	NPC329717
0.7606	Intermediate Similarity	NPC241704
0.7602	Intermediate Similarity	NPC474432
0.7602	Intermediate Similarity	NPC475713
0.759	Intermediate Similarity	NPC469816
0.759	Intermediate Similarity	NPC469815
0.7582	Intermediate Similarity	NPC135006
0.7574	Intermediate Similarity	NPC476495
0.7574	Intermediate Similarity	NPC94687
0.7574	Intermediate Similarity	NPC106840
0.7562	Intermediate Similarity	NPC314946
0.7541	Intermediate Similarity	NPC153631
0.754	Intermediate Similarity	NPC67978
0.754	Intermediate Similarity	NPC303581
0.7537	Intermediate Similarity	NPC476496
0.7536	Intermediate Similarity	NPC19175
0.7526	Intermediate Similarity	NPC244554
0.7525	Intermediate Similarity	NPC326895
0.7525	Intermediate Similarity	NPC157958
0.7525	Intermediate Similarity	NPC11708
0.75	Intermediate Similarity	NPC213900
0.7487	Intermediate Similarity	NPC298339
0.7487	Intermediate Similarity	NPC476661
0.7487	Intermediate Similarity	NPC311991
0.7486	Intermediate Similarity	NPC77679
0.7486	Intermediate Similarity	NPC158900
0.7486	Intermediate Similarity	NPC190020
0.7486	Intermediate Similarity	NPC84935
0.7475	Intermediate Similarity	NPC475768
0.7474	Intermediate Similarity	NPC309692
0.7474	Intermediate Similarity	NPC15919
0.7462	Intermediate Similarity	NPC174783
0.746	Intermediate Similarity	NPC187678
0.7459	Intermediate Similarity	NPC180306
0.7452	Intermediate Similarity	NPC180210
0.7452	Intermediate Similarity	NPC328856
0.7452	Intermediate Similarity	NPC478046
0.7452	Intermediate Similarity	NPC314914
0.7452	Intermediate Similarity	NPC321226
0.7452	Intermediate Similarity	NPC478047
0.745	Intermediate Similarity	NPC476662
0.7447	Intermediate Similarity	NPC57272
0.7443	Intermediate Similarity	NPC473090
0.7437	Intermediate Similarity	NPC207239
0.7435	Intermediate Similarity	NPC27887
0.7432	Intermediate Similarity	NPC150227
0.743	Intermediate Similarity	NPC315914
0.7424	Intermediate Similarity	NPC24228
0.7418	Intermediate Similarity	NPC37205
0.7418	Intermediate Similarity	NPC160931
0.7418	Intermediate Similarity	NPC147091
0.7416	Intermediate Similarity	NPC284236
0.7416	Intermediate Similarity	NPC316368
0.7407	Intermediate Similarity	NPC2314
0.7405	Intermediate Similarity	NPC474770
0.7404	Intermediate Similarity	NPC478048
0.7403	Intermediate Similarity	NPC267091
0.7403	Intermediate Similarity	NPC228662
0.7401	Intermediate Similarity	NPC469683
0.7396	Intermediate Similarity	NPC115906
0.7393	Intermediate Similarity	NPC128476
0.7393	Intermediate Similarity	NPC44040
0.7391	Intermediate Similarity	NPC215829
0.7391	Intermediate Similarity	NPC97072
0.7391	Intermediate Similarity	NPC165797
0.7389	Intermediate Similarity	NPC126211
0.7389	Intermediate Similarity	NPC119669
0.738	Intermediate Similarity	NPC284842
0.738	Intermediate Similarity	NPC150879
0.7377	Intermediate Similarity	NPC16082
0.7377	Intermediate Similarity	NPC199926
0.7377	Intermediate Similarity	NPC82592
0.7377	Intermediate Similarity	NPC79998
0.7374	Intermediate Similarity	NPC472969
0.7371	Intermediate Similarity	NPC138438
0.7371	Intermediate Similarity	NPC9867
0.7371	Intermediate Similarity	NPC908
0.7368	Intermediate Similarity	NPC195636
0.7366	Intermediate Similarity	NPC247972
0.7366	Intermediate Similarity	NPC46990
0.7363	Intermediate Similarity	NPC316164
0.7361	Intermediate Similarity	NPC211215
0.736	Intermediate Similarity	NPC30890
0.7358	Intermediate Similarity	NPC474650
0.7348	Intermediate Similarity	NPC243891
0.7346	Intermediate Similarity	NPC170101
0.7345	Intermediate Similarity	NPC469615
0.7344	Intermediate Similarity	NPC469438
0.734	Intermediate Similarity	NPC268077
0.7339	Intermediate Similarity	NPC160113
0.7339	Intermediate Similarity	NPC476220
0.7337	Intermediate Similarity	NPC329640
0.7337	Intermediate Similarity	NPC69360
0.7333	Intermediate Similarity	NPC476394
0.7333	Intermediate Similarity	NPC98809
0.7333	Intermediate Similarity	NPC82056
0.7327	Intermediate Similarity	NPC475747
0.7326	Intermediate Similarity	NPC124657
0.7322	Intermediate Similarity	NPC43872
0.7322	Intermediate Similarity	NPC238672
0.7322	Intermediate Similarity	NPC144801
0.7322	Intermediate Similarity	NPC116850
0.7322	Intermediate Similarity	NPC291510

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC94499 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	163
0.1-0.2	533
0.2-0.3	1114
0.3-0.4	2109
0.4-0.5	2504
0.5-0.6	1802
0.6-0.7	801
0.7-0.8	130
0.8-0.85	5
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8211	Intermediate Similarity	NPD4420	Approved
0.8135	Intermediate Similarity	NPD5005	Approved
0.8135	Intermediate Similarity	NPD5006	Approved
0.8	Intermediate Similarity	NPD6386	Approved
0.8	Intermediate Similarity	NPD6385	Approved
0.7947	Intermediate Similarity	NPD7296	Approved
0.7897	Intermediate Similarity	NPD2494	Approved
0.7897	Intermediate Similarity	NPD3452	Approved
0.7897	Intermediate Similarity	NPD3450	Approved
0.7897	Intermediate Similarity	NPD2493	Approved
0.7876	Intermediate Similarity	NPD2975	Approved
0.7876	Intermediate Similarity	NPD2973	Approved
0.7876	Intermediate Similarity	NPD2974	Approved
0.7857	Intermediate Similarity	NPD3057	Approved
0.7857	Intermediate Similarity	NPD5242	Approved
0.7816	Intermediate Similarity	NPD7907	Approved
0.7811	Intermediate Similarity	NPD5676	Approved
0.7805	Intermediate Similarity	NPD4111	Phase 1
0.7805	Intermediate Similarity	NPD4665	Approved
0.7778	Intermediate Similarity	NPD4582	Approved
0.7778	Intermediate Similarity	NPD4583	Approved
0.7766	Intermediate Similarity	NPD2972	Approved
0.7766	Intermediate Similarity	NPD3533	Approved
0.7765	Intermediate Similarity	NPD5353	Approved
0.7755	Intermediate Similarity	NPD4107	Approved
0.7755	Intermediate Similarity	NPD4580	Approved
0.7727	Intermediate Similarity	NPD4004	Approved
0.7727	Intermediate Similarity	NPD4002	Approved
0.7704	Intermediate Similarity	NPD7565	Approved
0.7677	Intermediate Similarity	NPD3448	Approved
0.7677	Intermediate Similarity	NPD2491	Approved
0.766	Intermediate Similarity	NPD7038	Approved
0.766	Intermediate Similarity	NPD7039	Approved
0.7656	Intermediate Similarity	NPD5619	Clinical (unspecified phase)
0.7626	Intermediate Similarity	NPD4482	Phase 3
0.7608	Intermediate Similarity	NPD6997	Phase 2
0.7573	Intermediate Similarity	NPD7047	Phase 3
0.755	Intermediate Similarity	NPD7497	Discontinued
0.7539	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7526	Intermediate Similarity	NPD2488	Approved
0.7526	Intermediate Similarity	NPD2490	Approved
0.7526	Intermediate Similarity	NPD5525	Clinical (unspecified phase)
0.7526	Intermediate Similarity	NPD3808	Clinical (unspecified phase)
0.7512	Intermediate Similarity	NPD7048	Phase 3
0.7487	Intermediate Similarity	NPD3534	Clinical (unspecified phase)
0.7475	Intermediate Similarity	NPD7999	Approved
0.7471	Intermediate Similarity	NPD4236	Phase 3
0.7471	Intermediate Similarity	NPD4237	Approved
0.7437	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7435	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.743	Intermediate Similarity	NPD4210	Discontinued
0.7419	Intermediate Similarity	NPD5710	Approved
0.7419	Intermediate Similarity	NPD5711	Approved
0.74	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7396	Intermediate Similarity	NPD2968	Approved
0.7396	Intermediate Similarity	NPD2971	Approved
0.738	Intermediate Similarity	NPD2970	Approved
0.738	Intermediate Similarity	NPD2969	Approved
0.7374	Intermediate Similarity	NPD7667	Clinical (unspecified phase)
0.7373	Intermediate Similarity	NPD6625	Approved
0.7343	Intermediate Similarity	NPD7827	Phase 1
0.734	Intermediate Similarity	NPD4481	Phase 3
0.7333	Intermediate Similarity	NPD7906	Approved
0.7323	Intermediate Similarity	NPD3473	Clinical (unspecified phase)
0.7316	Intermediate Similarity	NPD5313	Approved
0.7316	Intermediate Similarity	NPD5312	Approved
0.7293	Intermediate Similarity	NPD824	Approved
0.7293	Intermediate Similarity	NPD3455	Phase 2
0.7286	Intermediate Similarity	NPD8404	Phase 2
0.7283	Intermediate Similarity	NPD2563	Approved
0.7283	Intermediate Similarity	NPD2560	Approved
0.7282	Intermediate Similarity	NPD4663	Approved
0.7273	Intermediate Similarity	NPD7930	Approved
0.7273	Intermediate Similarity	NPD6107	Approved
0.7249	Intermediate Similarity	NPD27	Approved
0.7249	Intermediate Similarity	NPD2489	Approved
0.7238	Intermediate Similarity	NPD3686	Approved
0.7238	Intermediate Similarity	NPD3687	Approved
0.7234	Intermediate Similarity	NPD3051	Approved
0.7228	Intermediate Similarity	NPD5773	Approved
0.7228	Intermediate Similarity	NPD5772	Approved
0.7216	Intermediate Similarity	NPD7313	Approved
0.7216	Intermediate Similarity	NPD7310	Approved
0.7216	Intermediate Similarity	NPD4577	Approved
0.7216	Intermediate Similarity	NPD7312	Approved
0.7216	Intermediate Similarity	NPD4578	Approved
0.7216	Intermediate Similarity	NPD7280	Phase 3
0.7216	Intermediate Similarity	NPD7311	Approved
0.7216	Intermediate Similarity	NPD7281	Phase 3
0.7204	Intermediate Similarity	NPD5980	Discovery
0.7191	Intermediate Similarity	NPD5241	Discontinued
0.7189	Intermediate Similarity	NPD5977	Approved
0.7189	Intermediate Similarity	NPD5978	Approved
0.7182	Intermediate Similarity	NPD1670	Discontinued
0.7179	Intermediate Similarity	NPD6851	Approved
0.7179	Intermediate Similarity	NPD7309	Approved
0.7179	Intermediate Similarity	NPD6853	Approved
0.7173	Intermediate Similarity	NPD2163	Approved
0.715	Intermediate Similarity	NPD7701	Phase 2
0.7135	Intermediate Similarity	NPD2977	Approved
0.7135	Intermediate Similarity	NPD2978	Approved
0.7121	Intermediate Similarity	NPD6377	Clinical (unspecified phase)
0.712	Intermediate Similarity	NPD6873	Phase 2
0.7107	Intermediate Similarity	NPD3863	Clinical (unspecified phase)
0.7104	Intermediate Similarity	NPD6591	Clinical (unspecified phase)
0.7088	Intermediate Similarity	NPD3639	Approved
0.7088	Intermediate Similarity	NPD3641	Approved
0.7088	Intermediate Similarity	NPD3640	Phase 3
0.7087	Intermediate Similarity	NPD4040	Phase 1
0.7083	Intermediate Similarity	NPD7177	Discontinued
0.7079	Intermediate Similarity	NPD5564	Approved
0.7072	Intermediate Similarity	NPD3146	Approved
0.7072	Intermediate Similarity	NPD3688	Clinical (unspecified phase)
0.7068	Intermediate Similarity	NPD3451	Clinical (unspecified phase)
0.7068	Intermediate Similarity	NPD4575	Clinical (unspecified phase)
0.7068	Intermediate Similarity	NPD2898	Approved
0.7062	Intermediate Similarity	NPD6297	Approved
0.7062	Intermediate Similarity	NPD3823	Discontinued
0.7059	Intermediate Similarity	NPD4967	Phase 2
0.7059	Intermediate Similarity	NPD4966	Approved
0.7059	Intermediate Similarity	NPD4965	Approved
0.7056	Intermediate Similarity	NPD5036	Approved
0.7053	Intermediate Similarity	NPD6071	Discontinued
0.7053	Intermediate Similarity	NPD7315	Approved
0.703	Intermediate Similarity	NPD4361	Phase 2
0.703	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7027	Intermediate Similarity	NPD4772	Phase 2
0.7027	Intermediate Similarity	NPD4773	Phase 2
0.702	Intermediate Similarity	NPD5038	Approved
0.702	Intermediate Similarity	NPD5037	Approved
0.7011	Intermediate Similarity	NPD2649	Approved
0.7011	Intermediate Similarity	NPD2651	Approved
0.701	Intermediate Similarity	NPD8285	Discontinued
0.7005	Intermediate Similarity	NPD8319	Approved
0.7005	Intermediate Similarity	NPD8320	Phase 1
0.6991	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.699	Remote Similarity	NPD956	Clinical (unspecified phase)
0.6985	Remote Similarity	NPD7243	Clinical (unspecified phase)
0.6984	Remote Similarity	NPD6234	Discontinued
0.6973	Remote Similarity	NPD1337	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD5019	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD5844	Phase 1
0.6959	Remote Similarity	NPD3050	Clinical (unspecified phase)
0.6952	Remote Similarity	NPD6818	Clinical (unspecified phase)
0.695	Remote Similarity	NPD7235	Clinical (unspecified phase)
0.6947	Remote Similarity	NPD4666	Phase 3
0.6944	Remote Similarity	NPD4628	Phase 3
0.6944	Remote Similarity	NPD2575	Approved
0.6923	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6902	Remote Similarity	NPD6662	Clinical (unspecified phase)
0.6898	Remote Similarity	NPD37	Approved
0.6895	Remote Similarity	NPD5709	Phase 3
0.6895	Remote Similarity	NPD6315	Phase 2
0.6889	Remote Similarity	NPD3060	Approved
0.6887	Remote Similarity	NPD7783	Phase 2
0.6887	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6885	Remote Similarity	NPD1754	Clinical (unspecified phase)
0.6884	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6882	Remote Similarity	NPD6876	Approved
0.6882	Remote Similarity	NPD6875	Approved
0.6878	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6868	Remote Similarity	NPD6667	Approved
0.6868	Remote Similarity	NPD6666	Approved
0.6866	Remote Similarity	NPD6836	Approved
0.6863	Remote Similarity	NPD5582	Discontinued
0.6857	Remote Similarity	NPD7583	Approved
0.6857	Remote Similarity	NPD6973	Clinical (unspecified phase)
0.6853	Remote Similarity	NPD5030	Phase 2
0.6848	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD7811	Phase 3
0.6845	Remote Similarity	NPD7810	Phase 3
0.6839	Remote Similarity	NPD2669	Clinical (unspecified phase)
0.6833	Remote Similarity	NPD4664	Clinical (unspecified phase)
0.6827	Remote Similarity	NPD6863	Phase 2
0.6825	Remote Similarity	NPD7585	Approved
0.6821	Remote Similarity	NPD7228	Approved
0.6821	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.682	Remote Similarity	NPD2899	Discontinued
0.6818	Remote Similarity	NPD5028	Approved
0.6818	Remote Similarity	NPD36	Approved
0.6818	Remote Similarity	NPD5026	Approved
0.6818	Remote Similarity	NPD4954	Approved
0.6818	Remote Similarity	NPD7549	Discontinued
0.6818	Remote Similarity	NPD5034	Approved
0.6818	Remote Similarity	NPD2238	Phase 2
0.6818	Remote Similarity	NPD4955	Approved
0.6816	Remote Similarity	NPD2239	Approved
0.6816	Remote Similarity	NPD2240	Approved
0.6816	Remote Similarity	NPD6032	Approved
0.6816	Remote Similarity	NPD6040	Clinical (unspecified phase)
0.6814	Remote Similarity	NPD4413	Clinical (unspecified phase)
0.6813	Remote Similarity	NPD5307	Clinical (unspecified phase)
0.6812	Remote Similarity	NPD6779	Approved
0.6812	Remote Similarity	NPD6780	Approved
0.6812	Remote Similarity	NPD6781	Approved
0.6812	Remote Similarity	NPD6782	Approved
0.6812	Remote Similarity	NPD6777	Approved
0.6812	Remote Similarity	NPD6778	Approved
0.6812	Remote Similarity	NPD6776	Approved
0.6798	Remote Similarity	NPD2569	Approved

Structure

NPC94499 OpenBabel07101719132D 25 28 0 0 1 0 0 0 0 0999 V2000 0.4918 -1.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9127 2.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2667 3.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4908 0.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 -0.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7732 1.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3716 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0795 2.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7732 0.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4272 0.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7811 1.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9371 2.4085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6700 1.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0239 2.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9371 0.4775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1009 1.9257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9444 -0.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1009 0.9602 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1378 -0.4669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9371 3.3740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5714 2.8913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 -1.0828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6144 1.9552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3223 3.3902 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 19 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 19 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 1 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 18 1 1 0 0 0 15 19 1 0 0 0 0 16 18 1 6 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 17 25 1 0 0 0 0 18 11 1 6 0 0 0 18 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	23642915
ChEMBL	CHEMBL252723
ZINC

Physicochemical Properties

Molecular Weight:	347.14
ALogP:	-0.8965
MLogP:	2.67
XLogP:	-0.056
# Rotatable Bonds:	7
Polar Surface Area:	88.46
# H-Bond Aceptor:	5
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	25

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