NPASS Natural Product

Natural Product: NPC110305

Natural Product ID:	NPC110305
Common Name:	Bipinnatin I
IUPAC Name:
Synonyms:	Bipinnatin I
Molecular Formula:	C25H28O10
Standard InCHIKey:	DORQEQXBYZYXMV-WZONMDRTSA-N
Standard InCHI:	InChI=1S/C25H28O10/c1-11-7-19-22-25(5,35-22)10-15-8-17(24(29)33-15)18(31-13(3)26)9-16(12(2)23(28)30-6)21(20(11)34-19)32-14(4)27/h7-8,15-16,18,21-22H,2,9-10H2,1,3-6H3/t15-,16+,18-,21+,22-,25-/m1/s1
Canonical SMILES:	COC(=O)C(=C)[C@@H]1C[C@@H](OC(=O)C)C2=C[C@@H](OC2=O)C[C@@]2([C@@H](c3oc([C@H]1OC(=O)C)c(C)c3)O2)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Collection Location	Collection Time	Reference
NPO33566	Pseudopterogorgia bipinnata	Species	Gorgoniidae	Eukaryota	San Andrés Island, Colombia	1996-MAY	PMID[10514303]
NPO3843	Rhododendron metternichii	Species	Ericaceae	Eukaryota			UNPD*
NPO26421	Urtica laetevirens	Species	Urticaceae	Eukaryota			UNPD*
NPO24562	Saussurea petrovii	Species	Asteraceae	Eukaryota			UNPD*
NPO25930	Cystoseira balearica	Species	Sargassaceae	Eukaryota			UNPD*
NPO24654	Curculigo crassifolia	Species	Hypoxidaceae	Eukaryota			UNPD*
NPO25544	Encyclia michuacana	Species	Orchidaceae	Eukaryota			UNPD*

Biological Activity

Activity Type	# Activity
GI50	57

Activity Type	# Activity
Cell Line	57

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50	=	42.66	nM	10514303
NPT368	Cell Line	SN12C	Homo sapiens	GI50		22387.21	nM	PubChem BioAssay data set
NPT367	Cell Line	MDA-N	Homo sapiens	GI50		19408.86	nM	PubChem BioAssay data set
NPT369	Cell Line	ACHN	Homo sapiens	GI50		16519.62	nM	PubChem BioAssay data set
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50		14454.4	nM	PubChem BioAssay data set
NPT371	Cell Line	UO-31	Homo sapiens	GI50		15995.58	nM	PubChem BioAssay data set
NPT374	Cell Line	SF-539	Homo sapiens	GI50		31405.09	nM	PubChem BioAssay data set
NPT90	Cell Line	DU-145	Homo sapiens	GI50		32885.16	nM	PubChem BioAssay data set
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50		15240.53	nM	PubChem BioAssay data set
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50		13335.21	nM	PubChem BioAssay data set
NPT376	Cell Line	A498	Homo sapiens	GI50		16865.53	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50		6839.12	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50		2157.74	nM	PubChem BioAssay data set
NPT379	Cell Line	HOP-62	Homo sapiens	GI50		22698.65	nM	PubChem BioAssay data set
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50		32885.16	nM	PubChem BioAssay data set
NPT380	Cell Line	U-251	Homo sapiens	GI50		23067.47	nM	PubChem BioAssay data set
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50		17338.04	nM	PubChem BioAssay data set
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50		17864.88	nM	PubChem BioAssay data set
NPT383	Cell Line	SNB-19	Homo sapiens	GI50		47643.1	nM	PubChem BioAssay data set
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50		20941.12	nM	PubChem BioAssay data set
NPT384	Cell Line	TK-10	Homo sapiens	GI50		15958.79	nM	PubChem BioAssay data set
NPT385	Cell Line	SR	Homo sapiens	GI50		9375.62	nM	PubChem BioAssay data set
NPT323	Cell Line	SW-620	Homo sapiens	GI50		4709.77	nM	PubChem BioAssay data set
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50		2588.21	nM	PubChem BioAssay data set
NPT386	Cell Line	KM12	Homo sapiens	GI50		19815.27	nM	PubChem BioAssay data set
NPT387	Cell Line	M14	Homo sapiens	GI50		14791.08	nM	PubChem BioAssay data set
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50		35156.04	nM	PubChem BioAssay data set
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50		5754.4	nM	PubChem BioAssay data set
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50		35156.04	nM	PubChem BioAssay data set
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50		16292.96	nM	PubChem BioAssay data set
NPT457	Cell Line	BT-549	Homo sapiens	GI50		12852.87	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50		30974.19	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	GI50		40738.03	nM	PubChem BioAssay data set
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50		20370.42	nM	PubChem BioAssay data set
NPT392	Cell Line	SNB-75	Homo sapiens	GI50		26061.54	nM	PubChem BioAssay data set
NPT393	Cell Line	HCT-116	Homo sapiens	GI50		10375.28	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50		17538.81	nM	PubChem BioAssay data set
NPT395	Cell Line	SF-268	Homo sapiens	GI50		36140.99	nM	PubChem BioAssay data set
NPT394	Cell Line	EKVX	Homo sapiens	GI50		18407.72	nM	PubChem BioAssay data set
NPT83	Cell Line	MCF7	Homo sapiens	GI50		8279.42	nM	PubChem BioAssay data set
NPT306	Cell Line	PC-3	Homo sapiens	GI50		25176.77	nM	PubChem BioAssay data set
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50		23604.78	nM	PubChem BioAssay data set
NPT396	Cell Line	T47D	Homo sapiens	GI50		12676.52	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50		37497.3	nM	PubChem BioAssay data set
NPT398	Cell Line	UACC-62	Homo sapiens	GI50		18407.72	nM	PubChem BioAssay data set
NPT400	Cell Line	MDA-MB-435	Homo sapiens	GI50		16826.74	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50		7744.62	nM	PubChem BioAssay data set
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50		15310.87	nM	PubChem BioAssay data set
NPT399	Cell Line	SF-295	Homo sapiens	GI50		27039.58	nM	PubChem BioAssay data set
NPT401	Cell Line	786-0	Homo sapiens	GI50		14723.13	nM	PubChem BioAssay data set
NPT403	Cell Line	UACC-257	Homo sapiens	GI50		18238.96	nM	PubChem BioAssay data set
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50		42.85	nM	PubChem BioAssay data set
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50		90782.05	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50		6237.35	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50		16180.8	nM	PubChem BioAssay data set
NPT407	Cell Line	COLO 205	Homo sapiens	GI50		10764.65	nM	PubChem BioAssay data set
NPT406	Cell Line	RXF 393	Homo sapiens	GI50		11967.41	nM	PubChem BioAssay data set

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 NPC110305 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	258
0.1-0.2	1100
0.2-0.3	2729
0.3-0.4	5833
0.4-0.5	7466
0.5-0.6	5252
0.6-0.7	6663
0.7-0.8	1531
0.8-0.85	36
0.85-0.9	10
0.9-0.95	10
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9568	High Similarity	NPC37488
0.9489	High Similarity	NPC282973
0.9429	High Similarity	NPC195920
0.9362	High Similarity	NPC475864
0.9296	High Similarity	NPC474317
0.9231	High Similarity	NPC474220
0.9231	High Similarity	NPC474255
0.9231	High Similarity	NPC471618
0.9167	High Similarity	NPC474270
0.9167	High Similarity	NPC475904
0.9	High Similarity	NPC474615
0.898	High Similarity	NPC474219
0.898	High Similarity	NPC474378
0.8881	High Similarity	NPC22248
0.8873	High Similarity	NPC248795
0.8865	High Similarity	NPC107571
0.8723	High Similarity	NPC286130
0.8699	High Similarity	NPC104924
0.8652	High Similarity	NPC303217
0.8621	High Similarity	NPC254198
0.8561	High Similarity	NPC136340
0.8477	Intermediate Similarity	NPC470380
0.8471	Intermediate Similarity	NPC473766
0.8471	Intermediate Similarity	NPC473753
0.8442	Intermediate Similarity	NPC473368
0.8322	Intermediate Similarity	NPC159786
0.8311	Intermediate Similarity	NPC261733
0.8311	Intermediate Similarity	NPC218712
0.8311	Intermediate Similarity	NPC267004
0.8311	Intermediate Similarity	NPC307346
0.8269	Intermediate Similarity	NPC305016
0.8252	Intermediate Similarity	NPC106247
0.8252	Intermediate Similarity	NPC200718
0.8205	Intermediate Similarity	NPC237155
0.8194	Intermediate Similarity	NPC263265
0.8194	Intermediate Similarity	NPC60973
0.8188	Intermediate Similarity	NPC86935
0.8153	Intermediate Similarity	NPC25255
0.8143	Intermediate Similarity	NPC137570
0.8113	Intermediate Similarity	NPC123088
0.8101	Intermediate Similarity	NPC193798
0.8101	Intermediate Similarity	NPC470939
0.8092	Intermediate Similarity	NPC19747
0.8082	Intermediate Similarity	NPC473268
0.8071	Intermediate Similarity	NPC52035
0.8038	Intermediate Similarity	NPC191828
0.8038	Intermediate Similarity	NPC333139
0.8025	Intermediate Similarity	NPC286722
0.8025	Intermediate Similarity	NPC302392
0.8013	Intermediate Similarity	NPC75310
0.8012	Intermediate Similarity	NPC476861
0.8012	Intermediate Similarity	NPC476850
0.8	Intermediate Similarity	NPC476856
0.8	Intermediate Similarity	NPC261184
0.8	Intermediate Similarity	NPC476860
0.8	Intermediate Similarity	NPC476858
0.8	Intermediate Similarity	NPC476857
0.7975	Intermediate Similarity	NPC477403
0.7975	Intermediate Similarity	NPC473473
0.7975	Intermediate Similarity	NPC475295
0.7972	Intermediate Similarity	NPC45947
0.7963	Intermediate Similarity	NPC472895
0.7962	Intermediate Similarity	NPC209364
0.7962	Intermediate Similarity	NPC469485
0.7962	Intermediate Similarity	NPC107646
0.7962	Intermediate Similarity	NPC126723
0.795	Intermediate Similarity	NPC121995
0.795	Intermediate Similarity	NPC475779
0.795	Intermediate Similarity	NPC23387
0.7943	Intermediate Similarity	NPC216810
0.7939	Intermediate Similarity	NPC167340
0.7937	Intermediate Similarity	NPC14499
0.7937	Intermediate Similarity	NPC475039
0.7937	Intermediate Similarity	NPC476035
0.7935	Intermediate Similarity	NPC18135
0.7931	Intermediate Similarity	NPC474426
0.7931	Intermediate Similarity	NPC474425
0.7931	Intermediate Similarity	NPC474407
0.7925	Intermediate Similarity	NPC287559
0.7925	Intermediate Similarity	NPC475381
0.7922	Intermediate Similarity	NPC329180
0.7911	Intermediate Similarity	NPC173544
0.7911	Intermediate Similarity	NPC472283
0.7908	Intermediate Similarity	NPC221809
0.7901	Intermediate Similarity	NPC476853
0.7885	Intermediate Similarity	NPC475777
0.7885	Intermediate Similarity	NPC75906
0.7881	Intermediate Similarity	NPC80635
0.7875	Intermediate Similarity	NPC18986
0.7875	Intermediate Similarity	NPC197596
0.7875	Intermediate Similarity	NPC117986
0.7871	Intermediate Similarity	NPC46551
0.7862	Intermediate Similarity	NPC471544
0.7862	Intermediate Similarity	NPC45358
0.7862	Intermediate Similarity	NPC473344
0.7862	Intermediate Similarity	NPC471545
0.7862	Intermediate Similarity	NPC476930
0.7857	Intermediate Similarity	NPC473428
0.7848	Intermediate Similarity	NPC278010
0.7848	Intermediate Similarity	NPC250769
0.7848	Intermediate Similarity	NPC295608
0.7843	Intermediate Similarity	NPC262198
0.7843	Intermediate Similarity	NPC62799
0.7834	Intermediate Similarity	NPC114880
0.7829	Intermediate Similarity	NPC84479
0.7826	Intermediate Similarity	NPC285567
0.7826	Intermediate Similarity	NPC469846
0.7818	Intermediate Similarity	NPC469848
0.7812	Intermediate Similarity	NPC472653
0.7812	Intermediate Similarity	NPC477402
0.7808	Intermediate Similarity	NPC470859
0.7806	Intermediate Similarity	NPC211625
0.7793	Intermediate Similarity	NPC17681
0.7791	Intermediate Similarity	NPC270312
0.7791	Intermediate Similarity	NPC476224
0.7791	Intermediate Similarity	NPC173516
0.7791	Intermediate Similarity	NPC472282
0.7785	Intermediate Similarity	NPC131725
0.7785	Intermediate Similarity	NPC469850
0.7778	Intermediate Similarity	NPC76657
0.7778	Intermediate Similarity	NPC10302
0.7778	Intermediate Similarity	NPC105381
0.7778	Intermediate Similarity	NPC56358
0.7778	Intermediate Similarity	NPC34056
0.7764	Intermediate Similarity	NPC68848
0.7764	Intermediate Similarity	NPC471167
0.7764	Intermediate Similarity	NPC5079
0.7764	Intermediate Similarity	NPC6326
0.7764	Intermediate Similarity	NPC329938
0.7764	Intermediate Similarity	NPC188649
0.7764	Intermediate Similarity	NPC471166
0.7763	Intermediate Similarity	NPC223415
0.7762	Intermediate Similarity	NPC476016
0.7762	Intermediate Similarity	NPC184391
0.775	Intermediate Similarity	NPC116639
0.7744	Intermediate Similarity	NPC160651
0.7744	Intermediate Similarity	NPC471397
0.774	Intermediate Similarity	NPC471817
0.774	Intermediate Similarity	NPC196979
0.774	Intermediate Similarity	NPC470976
0.774	Intermediate Similarity	NPC470977
0.774	Intermediate Similarity	NPC97740
0.7736	Intermediate Similarity	NPC41880
0.7736	Intermediate Similarity	NPC104736
0.7727	Intermediate Similarity	NPC171656
0.7727	Intermediate Similarity	NPC294365
0.7727	Intermediate Similarity	NPC213482
0.7724	Intermediate Similarity	NPC21460
0.7722	Intermediate Similarity	NPC308555
0.7718	Intermediate Similarity	NPC170604
0.7718	Intermediate Similarity	NPC215109
0.7716	Intermediate Similarity	NPC302369
0.7716	Intermediate Similarity	NPC476197
0.7716	Intermediate Similarity	NPC234660
0.7716	Intermediate Similarity	NPC292389
0.7716	Intermediate Similarity	NPC477405
0.7716	Intermediate Similarity	NPC51568
0.7716	Intermediate Similarity	NPC469338
0.7716	Intermediate Similarity	NPC88841
0.7716	Intermediate Similarity	NPC471168
0.7716	Intermediate Similarity	NPC134254
0.7716	Intermediate Similarity	NPC288602
0.7716	Intermediate Similarity	NPC39986
0.7716	Intermediate Similarity	NPC283209
0.7714	Intermediate Similarity	NPC1848
0.7712	Intermediate Similarity	NPC137295
0.7711	Intermediate Similarity	NPC144288
0.7708	Intermediate Similarity	NPC474438
0.7708	Intermediate Similarity	NPC474279
0.7707	Intermediate Similarity	NPC116822
0.7703	Intermediate Similarity	NPC14650
0.7702	Intermediate Similarity	NPC335761
0.7698	Intermediate Similarity	NPC473969
0.7697	Intermediate Similarity	NPC470856
0.7697	Intermediate Similarity	NPC473152
0.7697	Intermediate Similarity	NPC88593
0.7692	Intermediate Similarity	NPC81912
0.7692	Intermediate Similarity	NPC474260
0.7692	Intermediate Similarity	NPC329694
0.7692	Intermediate Similarity	NPC329922
0.7688	Intermediate Similarity	NPC1408
0.7688	Intermediate Similarity	NPC195954
0.7688	Intermediate Similarity	NPC470625
0.7688	Intermediate Similarity	NPC187149
0.7688	Intermediate Similarity	NPC88007
0.7688	Intermediate Similarity	NPC81405
0.7688	Intermediate Similarity	NPC167142
0.7688	Intermediate Similarity	NPC246841
0.7688	Intermediate Similarity	NPC304692
0.7683	Intermediate Similarity	NPC279768
0.7683	Intermediate Similarity	NPC179015
0.7683	Intermediate Similarity	NPC173149
0.7683	Intermediate Similarity	NPC472651
0.7682	Intermediate Similarity	NPC148374
0.7679	Intermediate Similarity	NPC472665
0.7677	Intermediate Similarity	NPC71821
0.7677	Intermediate Similarity	NPC224418
0.7677	Intermediate Similarity	NPC24257
0.7677	Intermediate Similarity	NPC153620
0.7677	Intermediate Similarity	NPC471346

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC110305 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	258
0.1-0.2	891
0.2-0.3	1907
0.3-0.4	2691
0.4-0.5	2104
0.5-0.6	987
0.6-0.7	285
0.7-0.8	37
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8038	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7548	Intermediate Similarity	NPD6799	Approved
0.75	Intermediate Similarity	NPD8434	Phase 2
0.7453	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7423	Intermediate Similarity	NPD7075	Discontinued
0.7405	Intermediate Similarity	NPD920	Approved
0.7394	Intermediate Similarity	NPD1247	Approved
0.7391	Intermediate Similarity	NPD6801	Discontinued
0.7386	Intermediate Similarity	NPD1471	Phase 3
0.7378	Intermediate Similarity	NPD919	Approved
0.7375	Intermediate Similarity	NPD6599	Discontinued
0.7308	Intermediate Similarity	NPD3887	Approved
0.7301	Intermediate Similarity	NPD3817	Phase 2
0.7301	Intermediate Similarity	NPD5402	Approved
0.7296	Intermediate Similarity	NPD5403	Approved
0.729	Intermediate Similarity	NPD1243	Approved
0.7278	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD5401	Approved
0.7244	Intermediate Similarity	NPD4628	Phase 3
0.7209	Intermediate Similarity	NPD6765	Approved
0.7209	Intermediate Similarity	NPD6764	Approved
0.7208	Intermediate Similarity	NPD2796	Approved
0.7181	Intermediate Similarity	NPD6832	Phase 2
0.7179	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD2403	Approved
0.7152	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD3882	Suspended
0.7126	Intermediate Similarity	NPD5494	Approved
0.7117	Intermediate Similarity	NPD7411	Suspended
0.7101	Intermediate Similarity	NPD3926	Phase 2
0.7076	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD2353	Approved
0.7051	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD2355	Clinical (unspecified phase)
0.7045	Intermediate Similarity	NPD6785	Approved
0.7045	Intermediate Similarity	NPD6784	Approved
0.7041	Intermediate Similarity	NPD6808	Phase 2
0.702	Intermediate Similarity	NPD2598	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD3226	Approved
0.6993	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.698	Remote Similarity	NPD1049	Clinical (unspecified phase)
0.6978	Remote Similarity	NPD2067	Discontinued
0.6975	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6948	Remote Similarity	NPD6355	Discontinued
0.6946	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD9092	Discovery
0.6933	Remote Similarity	NPD1019	Discontinued
0.6928	Remote Similarity	NPD5761	Phase 2
0.6928	Remote Similarity	NPD5760	Phase 2
0.6928	Remote Similarity	NPD7819	Suspended
0.6923	Remote Similarity	NPD2799	Discontinued
0.6923	Remote Similarity	NPD7033	Discontinued
0.6918	Remote Similarity	NPD17	Approved
0.6905	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD3749	Approved
0.6886	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD2163	Approved
0.6879	Remote Similarity	NPD3818	Discontinued
0.6875	Remote Similarity	NPD2354	Approved
0.6867	Remote Similarity	NPD3266	Approved
0.6867	Remote Similarity	NPD3267	Approved
0.6863	Remote Similarity	NPD2313	Discontinued
0.6852	Remote Similarity	NPD2533	Approved
0.6852	Remote Similarity	NPD2532	Approved
0.6852	Remote Similarity	NPD2534	Approved
0.6848	Remote Similarity	NPD4380	Phase 2
0.6839	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6839	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6839	Remote Similarity	NPD447	Suspended
0.6835	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD6004	Phase 3
0.6835	Remote Similarity	NPD2344	Approved
0.6835	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD6005	Phase 3
0.6835	Remote Similarity	NPD6002	Phase 3
0.6824	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD5647	Approved
0.6818	Remote Similarity	NPD6233	Phase 2
0.6818	Remote Similarity	NPD6559	Discontinued
0.6792	Remote Similarity	NPD1549	Phase 2
0.679	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.678	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6779	Remote Similarity	NPD9717	Approved
0.6779	Remote Similarity	NPD1608	Approved
0.6766	Remote Similarity	NPD1934	Approved
0.6763	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD6166	Phase 2
0.6763	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.676	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6753	Remote Similarity	NPD6798	Discontinued
0.6753	Remote Similarity	NPD3268	Approved
0.6736	Remote Similarity	NPD690	Clinical (unspecified phase)
0.6731	Remote Similarity	NPD1933	Approved
0.673	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.673	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6726	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6709	Remote Similarity	NPD3748	Approved
0.6708	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.669	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD3751	Discontinued
0.6686	Remote Similarity	NPD5353	Approved
0.6667	Remote Similarity	NPD1551	Phase 2
0.6667	Remote Similarity	NPD2309	Approved
0.6667	Remote Similarity	NPD6797	Phase 2
0.6667	Remote Similarity	NPD4307	Phase 2
0.6667	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD1241	Discontinued
0.6667	Remote Similarity	NPD6190	Approved
0.6667	Remote Similarity	NPD9545	Approved
0.6647	Remote Similarity	NPD3787	Discontinued
0.6646	Remote Similarity	NPD3146	Approved
0.6646	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6646	Remote Similarity	NPD2800	Approved
0.6646	Remote Similarity	NPD3688	Clinical (unspecified phase)
0.6645	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6631	Remote Similarity	NPD8285	Discontinued
0.6629	Remote Similarity	NPD7685	Pre-registration
0.6629	Remote Similarity	NPD7251	Discontinued
0.6627	Remote Similarity	NPD2801	Approved
0.6625	Remote Similarity	NPD2346	Discontinued
0.6624	Remote Similarity	NPD230	Phase 1
0.6609	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6607	Remote Similarity	NPD6386	Approved
0.6607	Remote Similarity	NPD6385	Approved
0.6606	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6604	Remote Similarity	NPD1510	Phase 2
0.6603	Remote Similarity	NPD4062	Phase 3
0.6601	Remote Similarity	NPD2798	Approved
0.6592	Remote Similarity	NPD7808	Phase 3
0.6571	Remote Similarity	NPD4575	Clinical (unspecified phase)
0.6568	Remote Similarity	NPD6279	Approved
0.6568	Remote Similarity	NPD6280	Approved
0.6562	Remote Similarity	NPD2935	Discontinued
0.6561	Remote Similarity	NPD1240	Approved
0.6556	Remote Similarity	NPD8312	Approved
0.6556	Remote Similarity	NPD8313	Approved
0.6556	Remote Similarity	NPD3972	Approved
0.6545	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6543	Remote Similarity	NPD2654	Approved
0.6538	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6538	Remote Similarity	NPD3764	Approved
0.6536	Remote Similarity	NPD1203	Approved
0.6534	Remote Similarity	NPD7473	Discontinued
0.6529	Remote Similarity	NPD7972	Discontinued
0.6527	Remote Similarity	NPD957	Approved
0.6524	Remote Similarity	NPD6652	Clinical (unspecified phase)
0.6517	Remote Similarity	NPD7074	Phase 3
0.651	Remote Similarity	NPD5585	Approved
0.6509	Remote Similarity	NPD5890	Approved
0.6509	Remote Similarity	NPD5889	Approved
0.6506	Remote Similarity	NPD1512	Approved
0.6506	Remote Similarity	NPD5049	Phase 3
0.6503	Remote Similarity	NPD3750	Approved
0.6503	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.65	Remote Similarity	NPD4308	Phase 3
0.6497	Remote Similarity	NPD7799	Discontinued
0.6494	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6481	Remote Similarity	NPD5958	Discontinued
0.6481	Remote Similarity	NPD2897	Discontinued
0.648	Remote Similarity	NPD5953	Discontinued
0.6479	Remote Similarity	NPD1358	Approved
0.6478	Remote Similarity	NPD6653	Approved
0.6478	Remote Similarity	NPD1607	Approved
0.6471	Remote Similarity	NPD1876	Approved
0.6461	Remote Similarity	NPD7054	Approved
0.6461	Remote Similarity	NPD5844	Phase 1
0.646	Remote Similarity	NPD2438	Suspended
0.6457	Remote Similarity	NPD6232	Discontinued
0.6456	Remote Similarity	NPD3140	Approved
0.6456	Remote Similarity	NPD3142	Approved
0.6453	Remote Similarity	NPD4967	Phase 2
0.6453	Remote Similarity	NPD4966	Approved
0.6453	Remote Similarity	NPD7768	Phase 2
0.6453	Remote Similarity	NPD4965	Approved
0.645	Remote Similarity	NPD6585	Discontinued
0.6448	Remote Similarity	NPD8150	Discontinued
0.6438	Remote Similarity	NPD7097	Phase 1
0.6434	Remote Similarity	NPD2182	Approved
0.6433	Remote Similarity	NPD411	Approved
0.6432	Remote Similarity	NPD8404	Phase 2
0.6429	Remote Similarity	NPD2797	Approved
0.6425	Remote Similarity	NPD7472	Approved
0.642	Remote Similarity	NPD5763	Approved
0.642	Remote Similarity	NPD5242	Approved
0.642	Remote Similarity	NPD5762	Approved
0.6412	Remote Similarity	NPD958	Approved
0.6408	Remote Similarity	NPD3134	Approved
0.6407	Remote Similarity	NPD2186	Approved
0.6407	Remote Similarity	NPD6273	Approved
0.64	Remote Similarity	NPD6959	Discontinued
0.64	Remote Similarity	NPD7199	Phase 2
0.6391	Remote Similarity	NPD7458	Discontinued
0.6386	Remote Similarity	NPD1511	Approved
0.638	Remote Similarity	NPD4534	Discontinued
0.638	Remote Similarity	NPD2424	Discontinued

Structure

CID110305 OpenBabel06191715462D 35 38 0 0 1 0 0 0 0 0999 V2000 0.8834 3.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2659 6.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4874 3.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2933 5.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7514 0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4940 4.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0173 2.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0550 2.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7673 4.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7673 0.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0173 3.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6541 5.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2873 4.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7252 5.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5903 1.3210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7746 4.7806 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0550 3.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5903 4.0920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8235 1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8235 3.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1604 4.4260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1604 0.9871 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4535 6.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7553 2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7746 0.6324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0359 5.1015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1539 4.2650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 7.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7158 2.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3735 5.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3388 4.7551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7285 5.2489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5229 1.5912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0628 2.7065 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 11 1 0 0 0 0 2 12 2 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 6 30 1 0 0 0 0 7 11 1 0 0 0 0 7 19 2 0 0 0 0 8 17 2 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 10 15 1 0 0 0 0 10 25 1 0 0 0 0 11 20 2 0 0 0 0 12 23 1 0 0 0 0 13 26 2 0 0 0 0 13 31 1 0 0 0 0 14 27 2 0 0 0 0 14 32 1 0 0 0 0 15 8 1 1 0 0 0 15 33 1 0 0 0 0 16 12 1 6 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 31 1 1 0 0 0 19 22 1 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 32 1 1 0 0 0 22 25 1 6 0 0 0 22 35 1 0 0 0 0 23 28 2 0 0 0 0 23 30 1 0 0 0 0 24 29 2 0 0 0 0 24 33 1 0 0 0 0 25 5 1 6 0 0 0 25 35 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	21668771
ChEMBL	CHEMBL479311
ZINC

Physicochemical Properties

Molecular Weight:	488.17
ALogP:	1.0337
MLogP:	3.11
XLogP:	2.335
# Rotatable Bonds:	12
Polar Surface Area:	130.87
# H-Bond Aceptor:	9
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	35

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