NPASS Natural Product

Natural Product: NPC128961

Natural Product ID:	NPC128961
Common Name:	Barbigerone
IUPAC Name:	8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)pyrano[2,3-f]chromen-4-one
Synonyms:
Molecular Formula:	C23H22O6
Standard InCHIKey:	OBIUGMGQVQMVSK-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C23H22O6/c1-23(2)9-8-13-17(29-23)7-6-14-21(24)16(12-28-22(13)14)15-10-19(26-4)20(27-5)11-18(15)25-3/h6-12H,1-5H3
Canonical SMILES:	COc1cc(OC)c(cc1c1coc2c(c1=O)ccc1c2C=CC(O1)(C)C)OC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO448	Millettia usaramensis	Species	Fabaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
IC50	6
Others	4

Activity Type	# Activity
Cell Line	9
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT737	Cell Line	HUVEC	Homo sapiens	Inhibition	=	65.37	%	24863745
NPT737	Cell Line	HUVEC	Homo sapiens	Inhibition	=	23.74	%	24863745
NPT737	Cell Line	HUVEC	Homo sapiens	Activity	=	1.65	%	24863745
NPT737	Cell Line	HUVEC	Homo sapiens	Activity	=	74.26	%	24863745
NPT737	Cell Line	HUVEC	Homo sapiens	IC50	=	7450	nM	24863745
NPT2	Others	Unspecified		IC50	=	2360	nM	24863745
NPT319	Cell Line	B16	Mus musculus	IC50	=	1230	nM	24863745
NPT75	Cell Line	U251	Homo sapiens	IC50	=	4100	nM	24863745
NPT1174	Cell Line	A375	Homo sapiens	IC50	=	1850	nM	24863745
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	1770	nM	24863745

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 NPC128961 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	364
0.1-0.2	1367
0.2-0.3	2918
0.3-0.4	7298
0.4-0.5	5615
0.5-0.6	2622
0.6-0.7	3932
0.7-0.8	4191
0.8-0.85	1574
0.85-0.9	867
0.9-0.95	131
0.95-1	10

Similarity Score	Similarity Level	Natural Product ID
0.9865	High Similarity	NPC180340
0.9864	High Similarity	NPC472408
0.9796	High Similarity	NPC166201
0.9667	High Similarity	NPC19097
0.966	High Similarity	NPC5840
0.966	High Similarity	NPC189270
0.9542	High Similarity	NPC273021
0.9542	High Similarity	NPC18284
0.9542	High Similarity	NPC261470
0.953	High Similarity	NPC40033
0.9477	High Similarity	NPC165549
0.9477	High Similarity	NPC40037
0.947	High Similarity	NPC248299
0.9456	High Similarity	NPC205522
0.9419	High Similarity	NPC50960
0.9408	High Similarity	NPC476981
0.9392	High Similarity	NPC63256
0.9392	High Similarity	NPC10304
0.9388	High Similarity	NPC195919
0.9388	High Similarity	NPC14958
0.9388	High Similarity	NPC216314
0.9388	High Similarity	NPC120924
0.9388	High Similarity	NPC106461
0.9388	High Similarity	NPC215932
0.9388	High Similarity	NPC40818
0.9388	High Similarity	NPC110639
0.9384	High Similarity	NPC182842
0.9351	High Similarity	NPC259456
0.9338	High Similarity	NPC186507
0.9329	High Similarity	NPC238366
0.9324	High Similarity	NPC85233
0.932	High Similarity	NPC471590
0.932	High Similarity	NPC165512
0.932	High Similarity	NPC136278
0.929	High Similarity	NPC83922
0.929	High Similarity	NPC472448
0.9286	High Similarity	NPC476980
0.9286	High Similarity	NPC298093
0.9281	High Similarity	NPC78071
0.9262	High Similarity	NPC476342
0.9257	High Similarity	NPC283002
0.9257	High Similarity	NPC231013
0.9257	High Similarity	NPC302408
0.9252	High Similarity	NPC23955
0.9252	High Similarity	NPC113089
0.9226	High Similarity	NPC167678
0.9226	High Similarity	NPC29876
0.9221	High Similarity	NPC74178
0.9221	High Similarity	NPC184755
0.9221	High Similarity	NPC113055
0.9221	High Similarity	NPC187792
0.9211	High Similarity	NPC280937
0.92	High Similarity	NPC69752
0.9184	High Similarity	NPC9966
0.9184	High Similarity	NPC476054
0.9184	High Similarity	NPC70853
0.9177	High Similarity	NPC8965
0.9172	High Similarity	NPC475369
0.9167	High Similarity	NPC229632
0.9161	High Similarity	NPC204290
0.9156	High Similarity	NPC284820
0.9156	High Similarity	NPC473272
0.9139	High Similarity	NPC259058
0.9139	High Similarity	NPC201547
0.9122	High Similarity	NPC293201
0.9116	High Similarity	NPC124467
0.9116	High Similarity	NPC185607
0.9116	High Similarity	NPC29536
0.9116	High Similarity	NPC214919
0.9114	High Similarity	NPC173292
0.9114	High Similarity	NPC120593
0.9108	High Similarity	NPC306321
0.9108	High Similarity	NPC65846
0.9108	High Similarity	NPC303460
0.9103	High Similarity	NPC198829
0.9103	High Similarity	NPC34376
0.9103	High Similarity	NPC258331
0.9097	High Similarity	NPC204879
0.9091	High Similarity	NPC276444
0.9091	High Similarity	NPC472455
0.9091	High Similarity	NPC471985
0.9091	High Similarity	NPC303255
0.9091	High Similarity	NPC282307
0.9091	High Similarity	NPC170026
0.9085	High Similarity	NPC472915
0.9079	High Similarity	NPC262623
0.9079	High Similarity	NPC208043
0.9079	High Similarity	NPC226973
0.9079	High Similarity	NPC308451
0.9079	High Similarity	NPC198615
0.9073	High Similarity	NPC181250
0.9067	High Similarity	NPC299923
0.9067	High Similarity	NPC470511
0.9062	High Similarity	NPC472276
0.906	High Similarity	NPC179970
0.9051	High Similarity	NPC239752
0.9051	High Similarity	NPC275780
0.9051	High Similarity	NPC472450
0.9048	High Similarity	NPC58229
0.9045	High Similarity	NPC474150
0.9045	High Similarity	NPC194427
0.9045	High Similarity	NPC474162
0.9045	High Similarity	NPC81679
0.9045	High Similarity	NPC302741
0.9038	High Similarity	NPC118256
0.9038	High Similarity	NPC475784
0.9038	High Similarity	NPC119209
0.9038	High Similarity	NPC192686
0.9032	High Similarity	NPC52889
0.9032	High Similarity	NPC218871
0.9032	High Similarity	NPC476630
0.9032	High Similarity	NPC262286
0.9032	High Similarity	NPC218313
0.9032	High Similarity	NPC78225
0.9032	High Similarity	NPC474681
0.9032	High Similarity	NPC36852
0.9032	High Similarity	NPC310206
0.9032	High Similarity	NPC181960
0.9026	High Similarity	NPC39184
0.9026	High Similarity	NPC130589
0.9026	High Similarity	NPC472280
0.9026	High Similarity	NPC472909
0.9026	High Similarity	NPC200246
0.9026	High Similarity	NPC20830
0.9026	High Similarity	NPC134287
0.9026	High Similarity	NPC234255
0.9026	High Similarity	NPC37392
0.9026	High Similarity	NPC213622
0.9026	High Similarity	NPC256612
0.9026	High Similarity	NPC478238
0.9026	High Similarity	NPC256925
0.902	High Similarity	NPC134677
0.9013	High Similarity	NPC306821
0.9013	High Similarity	NPC29056
0.9013	High Similarity	NPC156953
0.9013	High Similarity	NPC239363
0.9	High Similarity	NPC310259
0.9	High Similarity	NPC242395
0.9	High Similarity	NPC152477
0.9	High Similarity	NPC177480
0.9	High Similarity	NPC471287
0.8994	High Similarity	NPC39091
0.8994	High Similarity	NPC128293
0.8987	High Similarity	NPC23298
0.8987	High Similarity	NPC189473
0.8981	High Similarity	NPC57715
0.8981	High Similarity	NPC474187
0.8981	High Similarity	NPC474038
0.8981	High Similarity	NPC266314
0.8981	High Similarity	NPC134783
0.8974	High Similarity	NPC250214
0.8974	High Similarity	NPC95936
0.8974	High Similarity	NPC469658
0.8974	High Similarity	NPC152904
0.8968	High Similarity	NPC6633
0.8968	High Similarity	NPC191146
0.8968	High Similarity	NPC472916
0.8968	High Similarity	NPC470600
0.8968	High Similarity	NPC5322
0.8968	High Similarity	NPC138243
0.8968	High Similarity	NPC68093
0.8968	High Similarity	NPC133970
0.8961	High Similarity	NPC231018
0.8961	High Similarity	NPC183878
0.8961	High Similarity	NPC22519
0.8961	High Similarity	NPC176775
0.8961	High Similarity	NPC69394
0.8961	High Similarity	NPC274327
0.8961	High Similarity	NPC145379
0.8961	High Similarity	NPC47781
0.8961	High Similarity	NPC255350
0.8961	High Similarity	NPC124714
0.8961	High Similarity	NPC170492
0.8961	High Similarity	NPC160951
0.8961	High Similarity	NPC86485
0.8961	High Similarity	NPC478213
0.8954	High Similarity	NPC149614
0.8954	High Similarity	NPC474663
0.8954	High Similarity	NPC117579
0.8954	High Similarity	NPC279061
0.8951	High Similarity	NPC310794
0.8947	High Similarity	NPC328119
0.8944	High Similarity	NPC103307
0.8944	High Similarity	NPC74559
0.8938	High Similarity	NPC471288
0.8931	High Similarity	NPC234052
0.8931	High Similarity	NPC303174
0.8924	High Similarity	NPC220912
0.8924	High Similarity	NPC474033
0.8924	High Similarity	NPC475144
0.8924	High Similarity	NPC474034
0.8924	High Similarity	NPC329760
0.8924	High Similarity	NPC52204
0.8917	High Similarity	NPC471976
0.8917	High Similarity	NPC474287
0.8917	High Similarity	NPC188433
0.8917	High Similarity	NPC28241
0.8917	High Similarity	NPC477164
0.8917	High Similarity	NPC475886
0.8917	High Similarity	NPC328102

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC128961 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	367
0.1-0.2	965
0.2-0.3	1736
0.3-0.4	2658
0.4-0.5	1827
0.5-0.6	999
0.6-0.7	437
0.7-0.8	132
0.8-0.85	33
0.85-0.9	6
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9286	High Similarity	NPD5494	Approved
0.8961	High Similarity	NPD2801	Approved
0.8742	High Similarity	NPD1247	Approved
0.8718	High Similarity	NPD2393	Clinical (unspecified phase)
0.8662	High Similarity	NPD3817	Phase 2
0.8654	High Similarity	NPD1934	Approved
0.8649	High Similarity	NPD2796	Approved
0.8491	Intermediate Similarity	NPD3882	Suspended
0.8442	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8408	Intermediate Similarity	NPD4380	Phase 2
0.8385	Intermediate Similarity	NPD919	Approved
0.8377	Intermediate Similarity	NPD1511	Approved
0.8364	Intermediate Similarity	NPD3818	Discontinued
0.8354	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8354	Intermediate Similarity	NPD6166	Phase 2
0.8354	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8323	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8313	Intermediate Similarity	NPD5402	Approved
0.8313	Intermediate Similarity	NPD5844	Phase 1
0.8302	Intermediate Similarity	NPD6801	Discontinued
0.8269	Intermediate Similarity	NPD1512	Approved
0.825	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.825	Intermediate Similarity	NPD7819	Suspended
0.8225	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8217	Intermediate Similarity	NPD920	Approved
0.8204	Intermediate Similarity	NPD7054	Approved
0.8182	Intermediate Similarity	NPD3926	Phase 2
0.8155	Intermediate Similarity	NPD7074	Phase 3
0.8155	Intermediate Similarity	NPD7472	Approved
0.8148	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8141	Intermediate Similarity	NPD6799	Approved
0.8125	Intermediate Similarity	NPD7411	Suspended
0.8121	Intermediate Similarity	NPD6232	Discontinued
0.8098	Intermediate Similarity	NPD7075	Discontinued
0.8098	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8092	Intermediate Similarity	NPD1510	Phase 2
0.8084	Intermediate Similarity	NPD7473	Discontinued
0.8052	Intermediate Similarity	NPD1549	Phase 2
0.8012	Intermediate Similarity	NPD7808	Phase 3
0.8	Intermediate Similarity	NPD6797	Phase 2
0.7987	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7987	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7987	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7975	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7975	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7953	Intermediate Similarity	NPD7251	Discontinued
0.7952	Intermediate Similarity	NPD6959	Discontinued
0.795	Intermediate Similarity	NPD6599	Discontinued
0.7885	Intermediate Similarity	NPD1243	Approved
0.7882	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7875	Intermediate Similarity	NPD5403	Approved
0.7862	Intermediate Similarity	NPD5401	Approved
0.7857	Intermediate Similarity	NPD3748	Approved
0.7848	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7829	Intermediate Similarity	NPD1240	Approved
0.7806	Intermediate Similarity	NPD2935	Discontinued
0.7805	Intermediate Similarity	NPD1465	Phase 2
0.7727	Intermediate Similarity	NPD1607	Approved
0.7711	Intermediate Similarity	NPD7768	Phase 2
0.7706	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7688	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7662	Intermediate Similarity	NPD1933	Approved
0.7658	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7658	Intermediate Similarity	NPD2800	Approved
0.7644	Intermediate Similarity	NPD6559	Discontinued
0.761	Intermediate Similarity	NPD3750	Approved
0.7597	Intermediate Similarity	NPD943	Approved
0.7582	Intermediate Similarity	NPD2313	Discontinued
0.756	Intermediate Similarity	NPD3749	Approved
0.7548	Intermediate Similarity	NPD447	Suspended
0.7544	Intermediate Similarity	NPD5242	Approved
0.7542	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7531	Intermediate Similarity	NPD2534	Approved
0.7531	Intermediate Similarity	NPD2533	Approved
0.7531	Intermediate Similarity	NPD2532	Approved
0.7516	Intermediate Similarity	NPD2799	Discontinued
0.7484	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7471	Intermediate Similarity	NPD7286	Phase 2
0.7468	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7459	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7459	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7455	Intermediate Similarity	NPD3226	Approved
0.7451	Intermediate Similarity	NPD6832	Phase 2
0.745	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7421	Intermediate Similarity	NPD2346	Discontinued
0.7414	Intermediate Similarity	NPD3751	Discontinued
0.7399	Intermediate Similarity	NPD2403	Approved
0.7386	Intermediate Similarity	NPD5953	Discontinued
0.7384	Intermediate Similarity	NPD3787	Discontinued
0.7365	Intermediate Similarity	NPD6385	Approved
0.7365	Intermediate Similarity	NPD6386	Approved
0.7358	Intermediate Similarity	NPD1551	Phase 2
0.7337	Intermediate Similarity	NPD5353	Approved
0.7326	Intermediate Similarity	NPD7199	Phase 2
0.7325	Intermediate Similarity	NPD230	Phase 1
0.7321	Intermediate Similarity	NPD6844	Discontinued
0.7303	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7299	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7296	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7284	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7284	Intermediate Similarity	NPD4628	Phase 3
0.7278	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD6651	Approved
0.7261	Intermediate Similarity	NPD1613	Approved
0.7261	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.723	Intermediate Similarity	NPD5536	Phase 2
0.7226	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD37	Approved
0.7208	Intermediate Similarity	NPD2798	Approved
0.7205	Intermediate Similarity	NPD2344	Approved
0.7193	Intermediate Similarity	NPD4967	Phase 2
0.7193	Intermediate Similarity	NPD4966	Approved
0.7193	Intermediate Similarity	NPD4965	Approved
0.7186	Intermediate Similarity	NPD1653	Approved
0.7181	Intermediate Similarity	NPD6776	Approved
0.7181	Intermediate Similarity	NPD6777	Approved
0.7181	Intermediate Similarity	NPD6781	Approved
0.7181	Intermediate Similarity	NPD6778	Approved
0.7181	Intermediate Similarity	NPD6780	Approved
0.7181	Intermediate Similarity	NPD6782	Approved
0.7181	Intermediate Similarity	NPD6779	Approved
0.7179	Intermediate Similarity	NPD3027	Phase 3
0.7161	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD5889	Approved
0.716	Intermediate Similarity	NPD5890	Approved
0.7152	Intermediate Similarity	NPD7390	Discontinued
0.7152	Intermediate Similarity	NPD4307	Phase 2
0.7143	Intermediate Similarity	NPD8434	Phase 2
0.7143	Intermediate Similarity	NPD6099	Approved
0.7143	Intermediate Similarity	NPD6100	Approved
0.7134	Intermediate Similarity	NPD6190	Approved
0.7134	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7117	Intermediate Similarity	NPD2654	Approved
0.7112	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7111	Intermediate Similarity	NPD7549	Discontinued
0.711	Intermediate Similarity	NPD6234	Discontinued
0.7107	Intermediate Similarity	NPD5124	Phase 1
0.7107	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD6585	Discontinued
0.7099	Intermediate Similarity	NPD1471	Phase 3
0.7097	Intermediate Similarity	NPD4360	Phase 2
0.7097	Intermediate Similarity	NPD4363	Phase 3
0.7093	Intermediate Similarity	NPD5019	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD7229	Phase 3
0.7081	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD7033	Discontinued
0.7073	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7072	Intermediate Similarity	NPD8312	Approved
0.7072	Intermediate Similarity	NPD8313	Approved
0.7068	Intermediate Similarity	NPD7697	Approved
0.7068	Intermediate Similarity	NPD7435	Discontinued
0.7068	Intermediate Similarity	NPD7696	Phase 3
0.7068	Intermediate Similarity	NPD7698	Approved
0.7059	Intermediate Similarity	NPD3972	Approved
0.7056	Intermediate Similarity	NPD7685	Pre-registration
0.7051	Intermediate Similarity	NPD9494	Approved
0.7051	Intermediate Similarity	NPD3018	Phase 2
0.7049	Intermediate Similarity	NPD8150	Discontinued
0.7047	Intermediate Similarity	NPD7584	Approved
0.7041	Intermediate Similarity	NPD7458	Discontinued
0.7037	Intermediate Similarity	NPD8285	Discontinued
0.7032	Intermediate Similarity	NPD3266	Approved
0.7032	Intermediate Similarity	NPD3267	Approved
0.7031	Intermediate Similarity	NPD7870	Phase 2
0.7031	Intermediate Similarity	NPD7871	Phase 2
0.703	Intermediate Similarity	NPD2309	Approved
0.703	Intermediate Similarity	NPD3887	Approved
0.7022	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD4908	Phase 1
0.6989	Remote Similarity	NPD5711	Approved
0.6989	Remote Similarity	NPD5710	Approved
0.6987	Remote Similarity	NPD1019	Discontinued
0.6975	Remote Similarity	NPD4308	Phase 3
0.6974	Remote Similarity	NPD17	Approved
0.6964	Remote Similarity	NPD1940	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD1241	Discontinued
0.6951	Remote Similarity	NPD2424	Discontinued
0.6948	Remote Similarity	NPD2981	Phase 2
0.6941	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6936	Remote Similarity	NPD4288	Approved
0.6932	Remote Similarity	NPD8127	Discontinued
0.6927	Remote Similarity	NPD7228	Approved
0.6927	Remote Similarity	NPD6823	Phase 2
0.6923	Remote Similarity	NPD7701	Phase 2
0.6923	Remote Similarity	NPD1203	Approved
0.6919	Remote Similarity	NPD6280	Approved
0.6919	Remote Similarity	NPD6279	Approved
0.6918	Remote Similarity	NPD1296	Phase 2
0.6918	Remote Similarity	NPD3268	Approved
0.6915	Remote Similarity	NPD6534	Approved
0.6915	Remote Similarity	NPD6535	Approved
0.6905	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6904	Remote Similarity	NPD7783	Phase 2
0.6904	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6903	Remote Similarity	NPD4379	Clinical (unspecified phase)

Structure

CID128961 OpenBabel06191715482D 29 32 0 0 0 0 0 0 0 0999 V2000 -0.2588 -1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7934 -0.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.0000 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 0.8660 1.5000 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 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 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 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 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 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 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 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 3.5000 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 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 23 1 0 0 0 0 10 15 2 0 0 0 0 10 19 1 0 0 0 0 11 18 2 0 0 0 0 11 20 1 0 0 0 0 12 16 2 0 0 0 0 12 28 1 0 0 0 0 13 17 2 0 0 0 0 13 22 1 0 0 0 0 14 21 1 0 0 0 0 14 22 2 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 21 1 0 0 0 0 17 29 1 0 0 0 0 18 25 1 0 0 0 0 19 20 2 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 21 24 2 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	156793
ChEMBL	CHEMBL3311038
ZINC

Physicochemical Properties

Molecular Weight:	394.14
ALogP:	0.0857
MLogP:	3.33
XLogP:	3.506
# Rotatable Bonds:	9
Polar Surface Area:	63.22
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	29

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