NPASS Natural Product

Natural Product: NPC228012

Natural Product ID:	NPC228012
Common Name:	Methyl (1R,2R)-2,8-Dihydroxy-6-(Hydroxymethyl)-9-Oxo-1,2-Dihydroxanthene-1-Carboxylate
IUPAC Name:	methyl (1R,2R)-2,8-dihydroxy-6-(hydroxymethyl)-9-oxo-1,2-dihydroxanthene-1-carboxylate
Synonyms:
Molecular Formula:	C16H14O7
Standard InCHIKey:	MPAKYMOQGZITTQ-OQPBUACISA-N
Standard InCHI:	InChI=1S/C16H14O7/c1-22-16(21)13-8(18)2-3-10-14(13)15(20)12-9(19)4-7(6-17)5-11(12)23-10/h2-5,8,13,17-19H,6H2,1H3/t8-,13+/m1/s1
Canonical SMILES:	COC(=O)[C@H]1[C@H](O)C=Cc2c1c(=O)c1c(o2)cc(cc1O)CO
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
NPO31451	Aspergillus sydowii	Species	Aspergillaceae	Eukaryota				PMID[23647825]
NPO31451	Aspergillus sydowii	Species	Aspergillaceae	Eukaryota				PMID[21718031]

Biological Activity

Activity Type	# Activity
GI50	57
IC50	3
Others	2

Activity Type	# Activity
Cell Line	57
Others	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1	Others	Radical scavenging activity		IC50	=	17000	nM	21718031
NPT367	Cell Line	MDA-N	Homo sapiens	GI50		4591.98	nM	PubChem BioAssay data set
NPT368	Cell Line	SN12C	Homo sapiens	GI50		9862.79	nM	PubChem BioAssay data set
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50		19010.78	nM	PubChem BioAssay data set
NPT371	Cell Line	UO-31	Homo sapiens	GI50		3775.72	nM	PubChem BioAssay data set
NPT372	Cell Line	HOP-92	Homo sapiens	GI50		8629.79	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50		2249.05	nM	PubChem BioAssay data set
NPT90	Cell Line	DU-145	Homo sapiens	GI50		3243.4	nM	PubChem BioAssay data set
NPT374	Cell Line	SF-539	Homo sapiens	GI50		2673.01	nM	PubChem BioAssay data set
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50		5727.96	nM	PubChem BioAssay data set
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50		1737.8	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50		3280.95	nM	PubChem BioAssay data set
NPT376	Cell Line	A498	Homo sapiens	GI50		7261.06	nM	PubChem BioAssay data set
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50		8016.78	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50		4518.56	nM	PubChem BioAssay data set
NPT379	Cell Line	HOP-62	Homo sapiens	GI50		17947.34	nM	PubChem BioAssay data set
NPT380	Cell Line	U-251	Homo sapiens	GI50		10495.42	nM	PubChem BioAssay data set
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50		17947.34	nM	PubChem BioAssay data set
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50		9506.05	nM	PubChem BioAssay data set
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50		5559.04	nM	PubChem BioAssay data set
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50		14092.89	nM	PubChem BioAssay data set
NPT383	Cell Line	SNB-19	Homo sapiens	GI50		17701.09	nM	PubChem BioAssay data set
NPT384	Cell Line	TK-10	Homo sapiens	GI50		2344.23	nM	PubChem BioAssay data set
NPT385	Cell Line	SR	Homo sapiens	GI50		5597.58	nM	PubChem BioAssay data set
NPT323	Cell Line	SW-620	Homo sapiens	GI50		3111.72	nM	PubChem BioAssay data set
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50		1836.54	nM	PubChem BioAssay data set
NPT386	Cell Line	KM12	Homo sapiens	GI50		3706.81	nM	PubChem BioAssay data set
NPT387	Cell Line	M14	Homo sapiens	GI50		5970.35	nM	PubChem BioAssay data set
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50		2494.59	nM	PubChem BioAssay data set
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50		3523.71	nM	PubChem BioAssay data set
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50		3318.94	nM	PubChem BioAssay data set
NPT457	Cell Line	BT-549	Homo sapiens	GI50		2937.65	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50		15240.53	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	GI50		16826.74	nM	PubChem BioAssay data set
NPT392	Cell Line	SNB-75	Homo sapiens	GI50		17864.88	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50		2697.74	nM	PubChem BioAssay data set
NPT393	Cell Line	HCT-116	Homo sapiens	GI50		2296.15	nM	PubChem BioAssay data set
NPT395	Cell Line	SF-268	Homo sapiens	GI50		6194.41	nM	PubChem BioAssay data set
NPT306	Cell Line	PC-3	Homo sapiens	GI50		7177.94	nM	PubChem BioAssay data set
NPT83	Cell Line	MCF7	Homo sapiens	GI50		2857.59	nM	PubChem BioAssay data set
NPT394	Cell Line	EKVX	Homo sapiens	GI50		13335.21	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50		20511.62	nM	PubChem BioAssay data set
NPT396	Cell Line	T47D	Homo sapiens	GI50		2697.74	nM	PubChem BioAssay data set
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50		18620.87	nM	PubChem BioAssay data set
NPT398	Cell Line	UACC-62	Homo sapiens	GI50		12302.69	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50		7998.34	nM	PubChem BioAssay data set
NPT400	Cell Line	MDA-MB-435	Homo sapiens	GI50		4149.54	nM	PubChem BioAssay data set
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50		10839.27	nM	PubChem BioAssay data set
NPT399	Cell Line	SF-295	Homo sapiens	GI50		18365.38	nM	PubChem BioAssay data set
NPT402	Cell Line	Hs-578T	Homo sapiens	GI50		24660.39	nM	PubChem BioAssay data set
NPT403	Cell Line	UACC-257	Homo sapiens	GI50		8851.16	nM	PubChem BioAssay data set
NPT401	Cell Line	786-0	Homo sapiens	GI50		2449.06	nM	PubChem BioAssay data set
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50		1690.44	nM	PubChem BioAssay data set
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50		25822.6	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50		4159.11	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50		3388.44	nM	PubChem BioAssay data set
NPT406	Cell Line	RXF 393	Homo sapiens	GI50		2798.98	nM	PubChem BioAssay data set
NPT407	Cell Line	COLO 205	Homo sapiens	GI50		5495.41	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Inhibition	=	98.92	%	23647825
NPT2	Others	Unspecified		IC50	=	6600	nM	23647825
NPT2	Others	Unspecified		Inhibition	=	101.58	%	23647825
NPT2	Others	Unspecified		IC50	=	6000	nM	23647825

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 NPC228012 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	255
0.1-0.2	1034
0.2-0.3	2175
0.3-0.4	4793
0.4-0.5	8082
0.5-0.6	3257
0.6-0.7	4129
0.7-0.8	5008
0.8-0.85	2024
0.85-0.9	126
0.9-0.95	6
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9257	High Similarity	NPC39819
0.9252	High Similarity	NPC73236
0.9247	High Similarity	NPC146884
0.92	High Similarity	NPC237560
0.9195	High Similarity	NPC281272
0.9091	High Similarity	NPC268691
0.898	High Similarity	NPC469764
0.8933	High Similarity	NPC475717
0.8926	High Similarity	NPC191634
0.8919	High Similarity	NPC469758
0.8889	High Similarity	NPC154341
0.8867	High Similarity	NPC70764
0.8859	High Similarity	NPC71055
0.8844	High Similarity	NPC1534
0.8824	High Similarity	NPC326910
0.8808	High Similarity	NPC295036
0.8808	High Similarity	NPC474735
0.8758	High Similarity	NPC193200
0.8758	High Similarity	NPC198236
0.8758	High Similarity	NPC301233
0.8716	High Similarity	NPC476164
0.8716	High Similarity	NPC476310
0.8716	High Similarity	NPC73028
0.8707	High Similarity	NPC145673
0.8693	High Similarity	NPC271681
0.8684	High Similarity	NPC37348
0.8684	High Similarity	NPC470107
0.8684	High Similarity	NPC158866
0.8675	High Similarity	NPC240253
0.8675	High Similarity	NPC153417
0.8675	High Similarity	NPC240622
0.8675	High Similarity	NPC471641
0.8675	High Similarity	NPC471642
0.8658	High Similarity	NPC470909
0.8658	High Similarity	NPC10302
0.8658	High Similarity	NPC105381
0.8658	High Similarity	NPC113770
0.8658	High Similarity	NPC96216
0.8658	High Similarity	NPC89664
0.8658	High Similarity	NPC274085
0.8658	High Similarity	NPC474939
0.8654	High Similarity	NPC186113
0.8649	High Similarity	NPC24075
0.8645	High Similarity	NPC272550
0.8636	High Similarity	NPC472799
0.8636	High Similarity	NPC135522
0.863	High Similarity	NPC98395
0.863	High Similarity	NPC61590
0.8627	High Similarity	NPC475076
0.8627	High Similarity	NPC46564
0.8627	High Similarity	NPC290671
0.8627	High Similarity	NPC207346
0.8618	High Similarity	NPC4423
0.8618	High Similarity	NPC77325
0.8618	High Similarity	NPC474052
0.8609	High Similarity	NPC285748
0.86	High Similarity	NPC288910
0.86	High Similarity	NPC470554
0.86	High Similarity	NPC184649
0.86	High Similarity	NPC311144
0.86	High Similarity	NPC303185
0.86	High Similarity	NPC118059
0.86	High Similarity	NPC133060
0.86	High Similarity	NPC224714
0.8599	High Similarity	NPC130955
0.8591	High Similarity	NPC294432
0.8591	High Similarity	NPC472006
0.8591	High Similarity	NPC470556
0.8591	High Similarity	NPC51106
0.859	High Similarity	NPC44199
0.859	High Similarity	NPC108456
0.859	High Similarity	NPC281137
0.859	High Similarity	NPC282390
0.8581	High Similarity	NPC182421
0.8581	High Similarity	NPC175192
0.8571	High Similarity	NPC473967
0.8571	High Similarity	NPC321363
0.8571	High Similarity	NPC474843
0.8571	High Similarity	NPC256141
0.8571	High Similarity	NPC295339
0.8571	High Similarity	NPC18457
0.8571	High Similarity	NPC253904
0.8571	High Similarity	NPC273483
0.8571	High Similarity	NPC275878
0.8562	High Similarity	NPC470397
0.8562	High Similarity	NPC202595
0.8562	High Similarity	NPC180351
0.8562	High Similarity	NPC150928
0.8562	High Similarity	NPC472633
0.8553	High Similarity	NPC5537
0.8553	High Similarity	NPC2569
0.8553	High Similarity	NPC172329
0.8553	High Similarity	NPC37139
0.8543	High Similarity	NPC130176
0.8543	High Similarity	NPC99454
0.8543	High Similarity	NPC290133
0.8543	High Similarity	NPC107625
0.8543	High Similarity	NPC196114
0.8543	High Similarity	NPC472629
0.8543	High Similarity	NPC470322
0.8543	High Similarity	NPC299011
0.8543	High Similarity	NPC154217
0.8543	High Similarity	NPC187282
0.8543	High Similarity	NPC470910
0.8543	High Similarity	NPC24136
0.8535	High Similarity	NPC470339
0.8533	High Similarity	NPC307895
0.8533	High Similarity	NPC470216
0.8533	High Similarity	NPC33653
0.8533	High Similarity	NPC470553
0.8533	High Similarity	NPC475201
0.8533	High Similarity	NPC103910
0.8533	High Similarity	NPC184738
0.8531	High Similarity	NPC137264
0.8526	High Similarity	NPC472050
0.8523	High Similarity	NPC474385
0.8521	High Similarity	NPC187907
0.8514	High Similarity	NPC222342
0.8514	High Similarity	NPC329203
0.8514	High Similarity	NPC469523
0.8514	High Similarity	NPC310135
0.8514	High Similarity	NPC265871
0.8514	High Similarity	NPC20709
0.8514	High Similarity	NPC139554
0.8514	High Similarity	NPC150648
0.8514	High Similarity	NPC225153
0.8514	High Similarity	NPC274784
0.8506	High Similarity	NPC295650
0.8506	High Similarity	NPC70016
0.8506	High Similarity	NPC215921
0.8503	High Similarity	NPC332594
0.8503	High Similarity	NPC287068
0.8497	Intermediate Similarity	NPC470461
0.8497	Intermediate Similarity	NPC104236
0.8497	Intermediate Similarity	NPC139966
0.8497	Intermediate Similarity	NPC5173
0.8497	Intermediate Similarity	NPC307052
0.8497	Intermediate Similarity	NPC237440
0.8497	Intermediate Similarity	NPC19238
0.8497	Intermediate Similarity	NPC477941
0.8497	Intermediate Similarity	NPC270160
0.8497	Intermediate Similarity	NPC164205
0.8497	Intermediate Similarity	NPC269420
0.8497	Intermediate Similarity	NPC317492
0.8491	Intermediate Similarity	NPC473961
0.8487	Intermediate Similarity	NPC474108
0.8487	Intermediate Similarity	NPC308200
0.8487	Intermediate Similarity	NPC177995
0.8487	Intermediate Similarity	NPC472036
0.8483	Intermediate Similarity	NPC223457
0.8481	Intermediate Similarity	NPC472055
0.8477	Intermediate Similarity	NPC1886
0.8477	Intermediate Similarity	NPC316535
0.8477	Intermediate Similarity	NPC312789
0.8477	Intermediate Similarity	NPC87486
0.8477	Intermediate Similarity	NPC124780
0.8477	Intermediate Similarity	NPC196137
0.8477	Intermediate Similarity	NPC470890
0.8471	Intermediate Similarity	NPC246466
0.8471	Intermediate Similarity	NPC263483
0.8467	Intermediate Similarity	NPC469542
0.8467	Intermediate Similarity	NPC112829
0.8467	Intermediate Similarity	NPC472344
0.8467	Intermediate Similarity	NPC202981
0.8462	Intermediate Similarity	NPC473241
0.8462	Intermediate Similarity	NPC170189
0.8462	Intermediate Similarity	NPC478230
0.8462	Intermediate Similarity	NPC208173
0.8462	Intermediate Similarity	NPC12694
0.8462	Intermediate Similarity	NPC39753
0.8462	Intermediate Similarity	NPC115998
0.8462	Intermediate Similarity	NPC69043
0.8456	Intermediate Similarity	NPC284550
0.8456	Intermediate Similarity	NPC67650
0.8456	Intermediate Similarity	NPC76445
0.8456	Intermediate Similarity	NPC129853
0.8456	Intermediate Similarity	NPC1704
0.8456	Intermediate Similarity	NPC6407
0.8456	Intermediate Similarity	NPC158634
0.8456	Intermediate Similarity	NPC110228
0.8456	Intermediate Similarity	NPC188243
0.8452	Intermediate Similarity	NPC470340
0.8452	Intermediate Similarity	NPC184284
0.8452	Intermediate Similarity	NPC87708
0.8452	Intermediate Similarity	NPC175978
0.8452	Intermediate Similarity	NPC76041
0.8452	Intermediate Similarity	NPC154683
0.8452	Intermediate Similarity	NPC40356
0.8447	Intermediate Similarity	NPC13481
0.8447	Intermediate Similarity	NPC207575
0.8446	Intermediate Similarity	NPC118813
0.8446	Intermediate Similarity	NPC12175
0.8446	Intermediate Similarity	NPC279668
0.8446	Intermediate Similarity	NPC268052
0.8446	Intermediate Similarity	NPC90665
0.8446	Intermediate Similarity	NPC55162
0.8446	Intermediate Similarity	NPC278323
0.8446	Intermediate Similarity	NPC309154
0.8442	Intermediate Similarity	NPC469619
0.8442	Intermediate Similarity	NPC471115

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC228012 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	278
0.1-0.2	819
0.2-0.3	1595
0.3-0.4	2408
0.4-0.5	2115
0.5-0.6	1255
0.6-0.7	484
0.7-0.8	167
0.8-0.85	38
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8707	High Similarity	NPD1878	Clinical (unspecified phase)
0.8562	High Similarity	NPD1551	Phase 2
0.8462	Intermediate Similarity	NPD5402	Approved
0.8446	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8378	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8378	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8355	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8333	Intermediate Similarity	NPD1934	Approved
0.8333	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.8333	Intermediate Similarity	NPD3750	Approved
0.8322	Intermediate Similarity	NPD1549	Phase 2
0.828	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8258	Intermediate Similarity	NPD3226	Approved
0.8247	Intermediate Similarity	NPD5403	Approved
0.8243	Intermediate Similarity	NPD1510	Phase 2
0.8235	Intermediate Similarity	NPD5401	Approved
0.8235	Intermediate Similarity	NPD2532	Approved
0.8235	Intermediate Similarity	NPD2533	Approved
0.8235	Intermediate Similarity	NPD2534	Approved
0.8188	Intermediate Similarity	NPD2796	Approved
0.817	Intermediate Similarity	NPD1511	Approved
0.8165	Intermediate Similarity	NPD2801	Approved
0.8165	Intermediate Similarity	NPD7819	Suspended
0.8133	Intermediate Similarity	NPD2346	Discontinued
0.8125	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8125	Intermediate Similarity	NPD7075	Discontinued
0.8113	Intermediate Similarity	NPD3817	Phase 2
0.811	Intermediate Similarity	NPD7473	Discontinued
0.8108	Intermediate Similarity	NPD1607	Approved
0.8101	Intermediate Similarity	NPD6801	Discontinued
0.8089	Intermediate Similarity	NPD4380	Phase 2
0.8084	Intermediate Similarity	NPD6559	Discontinued
0.8082	Intermediate Similarity	NPD2313	Discontinued
0.8065	Intermediate Similarity	NPD1512	Approved
0.8061	Intermediate Similarity	NPD3818	Discontinued
0.805	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8038	Intermediate Similarity	NPD7411	Suspended
0.8037	Intermediate Similarity	NPD6232	Discontinued
0.8	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD3748	Approved
0.7975	Intermediate Similarity	NPD6959	Discontinued
0.7975	Intermediate Similarity	NPD6599	Discontinued
0.7973	Intermediate Similarity	NPD1240	Approved
0.7959	Intermediate Similarity	NPD411	Approved
0.795	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.795	Intermediate Similarity	NPD7768	Phase 2
0.7947	Intermediate Similarity	NPD2935	Discontinued
0.7939	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7939	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7939	Intermediate Similarity	NPD6166	Phase 2
0.7935	Intermediate Similarity	NPD6799	Approved
0.7929	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7919	Intermediate Similarity	NPD447	Suspended
0.7908	Intermediate Similarity	NPD2800	Approved
0.7904	Intermediate Similarity	NPD7054	Approved
0.7902	Intermediate Similarity	NPD9717	Approved
0.7898	Intermediate Similarity	NPD920	Approved
0.7885	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7885	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7881	Intermediate Similarity	NPD4308	Phase 3
0.7862	Intermediate Similarity	NPD1203	Approved
0.7857	Intermediate Similarity	NPD7472	Approved
0.7857	Intermediate Similarity	NPD7074	Phase 3
0.784	Intermediate Similarity	NPD3882	Suspended
0.7829	Intermediate Similarity	NPD6099	Approved
0.7829	Intermediate Similarity	NPD6100	Approved
0.7811	Intermediate Similarity	NPD6797	Phase 2
0.78	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7799	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7798	Intermediate Similarity	NPD5844	Phase 1
0.7798	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7791	Intermediate Similarity	NPD3749	Approved
0.7778	Intermediate Similarity	NPD8313	Approved
0.7778	Intermediate Similarity	NPD8312	Approved
0.7771	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7765	Intermediate Similarity	NPD7251	Discontinued
0.7763	Intermediate Similarity	NPD2799	Discontinued
0.7763	Intermediate Similarity	NPD7033	Discontinued
0.7742	Intermediate Similarity	NPD4628	Phase 3
0.774	Intermediate Similarity	NPD2797	Approved
0.7725	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7724	Intermediate Similarity	NPD4749	Approved
0.7719	Intermediate Similarity	NPD7808	Phase 3
0.7718	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7718	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7718	Intermediate Similarity	NPD3268	Approved
0.7708	Intermediate Similarity	NPD422	Phase 1
0.7703	Intermediate Similarity	NPD6832	Phase 2
0.7697	Intermediate Similarity	NPD5494	Approved
0.7682	Intermediate Similarity	NPD5124	Phase 1
0.7682	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7677	Intermediate Similarity	NPD1243	Approved
0.7677	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7643	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7616	Intermediate Similarity	NPD4307	Phase 2
0.7605	Intermediate Similarity	NPD5710	Approved
0.7605	Intermediate Similarity	NPD5711	Approved
0.7602	Intermediate Similarity	NPD5953	Discontinued
0.7602	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7571	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7568	Intermediate Similarity	NPD1019	Discontinued
0.7568	Intermediate Similarity	NPD2798	Approved
0.7566	Intermediate Similarity	NPD230	Phase 1
0.7548	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7535	Intermediate Similarity	NPD9493	Approved
0.7534	Intermediate Similarity	NPD1608	Approved
0.7532	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.753	Intermediate Similarity	NPD919	Approved
0.7516	Intermediate Similarity	NPD6651	Approved
0.75	Intermediate Similarity	NPD3267	Approved
0.75	Intermediate Similarity	NPD3266	Approved
0.7485	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD7286	Phase 2
0.7448	Intermediate Similarity	NPD1778	Approved
0.7443	Intermediate Similarity	NPD8434	Phase 2
0.7439	Intermediate Similarity	NPD37	Approved
0.7439	Intermediate Similarity	NPD6844	Discontinued
0.7436	Intermediate Similarity	NPD6002	Phase 3
0.7436	Intermediate Similarity	NPD6004	Phase 3
0.7436	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD6005	Phase 3
0.7436	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD2344	Approved
0.7432	Intermediate Similarity	NPD3225	Approved
0.7427	Intermediate Similarity	NPD3751	Discontinued
0.7414	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.741	Intermediate Similarity	NPD4965	Approved
0.741	Intermediate Similarity	NPD4967	Phase 2
0.741	Intermediate Similarity	NPD4966	Approved
0.7394	Intermediate Similarity	NPD1465	Phase 2
0.7386	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7386	Intermediate Similarity	NPD1613	Approved
0.7383	Intermediate Similarity	NPD1470	Approved
0.7368	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD1296	Phase 2
0.7351	Intermediate Similarity	NPD4908	Phase 1
0.7349	Intermediate Similarity	NPD4288	Approved
0.7347	Intermediate Similarity	NPD1610	Phase 2
0.7345	Intermediate Similarity	NPD8150	Discontinued
0.7342	Intermediate Similarity	NPD1652	Phase 2
0.7338	Intermediate Similarity	NPD1933	Approved
0.7337	Intermediate Similarity	NPD1247	Approved
0.7333	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD17	Approved
0.7321	Intermediate Similarity	NPD6234	Discontinued
0.731	Intermediate Similarity	NPD1548	Phase 1
0.7303	Intermediate Similarity	NPD4625	Phase 3
0.7301	Intermediate Similarity	NPD1653	Approved
0.7284	Intermediate Similarity	NPD6273	Approved
0.7279	Intermediate Similarity	NPD3496	Discontinued
0.7273	Intermediate Similarity	NPD943	Approved
0.7263	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7255	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD2309	Approved
0.723	Intermediate Similarity	NPD1201	Approved
0.7219	Intermediate Similarity	NPD5647	Approved
0.7209	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7198	Intermediate Similarity	NPD4360	Phase 2
0.7198	Intermediate Similarity	NPD4363	Phase 3
0.7193	Intermediate Similarity	NPD7229	Phase 3
0.7192	Intermediate Similarity	NPD9545	Approved
0.7176	Intermediate Similarity	NPD6746	Phase 2
0.7172	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7166	Intermediate Similarity	NPD7435	Discontinued
0.716	Intermediate Similarity	NPD7390	Discontinued
0.716	Intermediate Similarity	NPD7837	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD5406	Approved
0.7152	Intermediate Similarity	NPD5405	Approved
0.7152	Intermediate Similarity	NPD5404	Approved
0.7152	Intermediate Similarity	NPD5408	Approved
0.7151	Intermediate Similarity	NPD3926	Phase 2
0.7143	Intermediate Similarity	NPD3764	Approved
0.7143	Intermediate Similarity	NPD6798	Discontinued
0.7135	Intermediate Similarity	NPD7199	Phase 2
0.7134	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD7228	Approved
0.7124	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.712	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD6355	Discontinued
0.7097	Intermediate Similarity	NPD6779	Approved
0.7097	Intermediate Similarity	NPD6776	Approved
0.7097	Intermediate Similarity	NPD6777	Approved
0.7097	Intermediate Similarity	NPD6782	Approved
0.7097	Intermediate Similarity	NPD6781	Approved
0.7097	Intermediate Similarity	NPD6780	Approved
0.7097	Intermediate Similarity	NPD6778	Approved
0.7093	Intermediate Similarity	NPD3787	Discontinued
0.7086	Intermediate Similarity	NPD1283	Approved
0.7083	Intermediate Similarity	NPD5760	Phase 2
0.7083	Intermediate Similarity	NPD5761	Phase 2
0.7083	Intermediate Similarity	NPD1241	Discontinued
0.7081	Intermediate Similarity	NPD7003	Approved
0.7078	Intermediate Similarity	NPD3027	Phase 3
0.707	Intermediate Similarity	NPD6653	Approved
0.7068	Intermediate Similarity	NPD8151	Discontinued
0.7059	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD2861	Phase 2
0.7048	Intermediate Similarity	NPD7458	Discontinued
0.7044	Intermediate Similarity	NPD6032	Approved

Structure

CID228012 OpenBabel06191716022D 23 25 0 0 1 0 0 0 0 0999 V2000 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 10 1 0 0 0 0 4 7 2 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 6 0 0 0 9 12 2 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 1 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5472392
ChEMBL	CHEMBL1812025
ZINC

Physicochemical Properties

Molecular Weight:	318.07
ALogP:	-1.6779
MLogP:	2.45
XLogP:	-0.256
# Rotatable Bonds:	7
Polar Surface Area:	113.29
# H-Bond Aceptor:	5
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	23

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