NPASS Natural Product

Natural Product: NPC110419

Natural Product ID:	NPC110419
Common Name:	Licochalcone B
IUPAC Name:	(E)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
Synonyms:
Molecular Formula:	C16H14O5
Standard InCHIKey:	DRDRYGIIYOPBBZ-XBXARRHUSA-N
Standard InCHI:	InChI=1S/C16H14O5/c1-21-16-11(5-9-14(19)15(16)20)4-8-13(18)10-2-6-12(17)7-3-10/h2-9,17,19-20H,1H3/b8-4+
Canonical SMILES:	COc1c(/C=C/C(=O)c2ccc(cc2)O)ccc(c1O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10026	Mitracarpus scaber	Species	Rubiaceae	Eukaryota	UNPD*
NPO12682	Euphorbia helioscopia	Species	Euphorbiaceae	Eukaryota	TCM_Taiwan*
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	TCM_Taiwan*
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	HerDing*
NPO23019	Glycyrrhiza kansuensis	Species	Fabaceae	Eukaryota	HerDing*
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	TCM_Taiwan*
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	HerDing*
NPO7786	Lentinus tigrinus	Species	Lentinaceae	Eukaryota	UNPD*
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	UNPD*
NPO15835	Glycyrrhiza	Species	Fabaceae	Eukaryota	TCMSP*
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	TM-MC*
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	TM-MC*
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	TM-MC*
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	TCMID*
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	TCMID*
NPO23019	Glycyrrhiza kansuensis	Species	Fabaceae	Eukaryota	TCMID*

Biological Activity

Activity Type	# Activity
IC50	2
Others	3

Activity Type	# Activity
Cell Line	3
Individual Protein	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	Inhibition	<	50	%	24047800
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	9940	nM	24316124
NPT113	Cell Line	RAW264.7	Mus musculus	Inhibition	=	69.6	%	24316124
NPT113	Cell Line	RAW264.7	Mus musculus	Inhibition	=	17.2	%	24316124
NPT2	Others	Unspecified		IC50	>	30000	nM	24316124

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 NPC110419 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	1233
0.2-0.3	2764
0.3-0.4	6834
0.4-0.5	6037
0.5-0.6	2044
0.6-0.7	3721
0.7-0.8	4833
0.8-0.85	2073
0.85-0.9	894
0.9-0.95	183
0.95-1	15

Similarity Score	Similarity Level	Natural Product ID
0.9926	High Similarity	NPC312256
0.9781	High Similarity	NPC207732
0.971	High Similarity	NPC157133
0.9708	High Similarity	NPC254659
0.964	High Similarity	NPC165389
0.9638	High Similarity	NPC142165
0.9635	High Similarity	NPC284556
0.9635	High Similarity	NPC301178
0.9565	High Similarity	NPC119663
0.9565	High Similarity	NPC471417
0.9504	High Similarity	NPC80710
0.9504	High Similarity	NPC194653
0.9504	High Similarity	NPC203747
0.9504	High Similarity	NPC139364
0.9504	High Similarity	NPC254702
0.9496	High Similarity	NPC105213
0.9437	High Similarity	NPC195763
0.9437	High Similarity	NPC264289
0.9437	High Similarity	NPC200060
0.9437	High Similarity	NPC92722
0.9437	High Similarity	NPC333691
0.9437	High Similarity	NPC264550
0.9437	High Similarity	NPC139293
0.9437	High Similarity	NPC102003
0.9437	High Similarity	NPC142876
0.9437	High Similarity	NPC40290
0.9437	High Similarity	NPC69430
0.9424	High Similarity	NPC287722
0.9407	High Similarity	NPC208760
0.9371	High Similarity	NPC472279
0.9366	High Similarity	NPC287395
0.9366	High Similarity	NPC183655
0.9366	High Similarity	NPC131451
0.9366	High Similarity	NPC15329
0.9362	High Similarity	NPC12377
0.9348	High Similarity	NPC50823
0.9306	High Similarity	NPC256406
0.9306	High Similarity	NPC31363
0.9306	High Similarity	NPC78505
0.9301	High Similarity	NPC287101
0.9301	High Similarity	NPC52005
0.9301	High Similarity	NPC223579
0.9301	High Similarity	NPC183950
0.9301	High Similarity	NPC137062
0.9296	High Similarity	NPC93034
0.9296	High Similarity	NPC125449
0.9296	High Similarity	NPC188074
0.9296	High Similarity	NPC119660
0.9241	High Similarity	NPC245382
0.9241	High Similarity	NPC39732
0.9241	High Similarity	NPC181209
0.9241	High Similarity	NPC100263
0.9241	High Similarity	NPC304954
0.9241	High Similarity	NPC35763
0.9241	High Similarity	NPC269451
0.9241	High Similarity	NPC257648
0.9241	High Similarity	NPC60972
0.9241	High Similarity	NPC121522
0.9241	High Similarity	NPC131266
0.9241	High Similarity	NPC216769
0.9241	High Similarity	NPC477231
0.9241	High Similarity	NPC55205
0.9241	High Similarity	NPC100971
0.9241	High Similarity	NPC291802
0.9241	High Similarity	NPC209487
0.9236	High Similarity	NPC29231
0.9231	High Similarity	NPC120464
0.9231	High Similarity	NPC474903
0.922	High Similarity	NPC242893
0.922	High Similarity	NPC38065
0.9203	High Similarity	NPC44573
0.9179	High Similarity	NPC247779
0.9179	High Similarity	NPC66905
0.9178	High Similarity	NPC469550
0.9178	High Similarity	NPC124714
0.9172	High Similarity	NPC252933
0.9172	High Similarity	NPC45291
0.9172	High Similarity	NPC19980
0.9172	High Similarity	NPC200740
0.9172	High Similarity	NPC54394
0.9172	High Similarity	NPC125062
0.9172	High Similarity	NPC272566
0.9167	High Similarity	NPC48479
0.9167	High Similarity	NPC38545
0.9167	High Similarity	NPC177298
0.9167	High Similarity	NPC171916
0.9161	High Similarity	NPC168803
0.9161	High Similarity	NPC95864
0.9161	High Similarity	NPC108406
0.9161	High Similarity	NPC12200
0.9149	High Similarity	NPC16353
0.9137	High Similarity	NPC4796
0.913	High Similarity	NPC473391
0.913	High Similarity	NPC472364
0.9116	High Similarity	NPC152951
0.9116	High Similarity	NPC57674
0.9116	High Similarity	NPC39184
0.9116	High Similarity	NPC20830
0.9116	High Similarity	NPC2928
0.9116	High Similarity	NPC234255
0.9116	High Similarity	NPC117992
0.9116	High Similarity	NPC256612
0.9116	High Similarity	NPC230149
0.9116	High Similarity	NPC168247
0.9116	High Similarity	NPC38898
0.911	High Similarity	NPC25270
0.911	High Similarity	NPC100887
0.911	High Similarity	NPC239128
0.911	High Similarity	NPC198826
0.911	High Similarity	NPC82325
0.911	High Similarity	NPC120163
0.911	High Similarity	NPC71334
0.911	High Similarity	NPC131624
0.911	High Similarity	NPC212678
0.911	High Similarity	NPC275722
0.911	High Similarity	NPC187498
0.911	High Similarity	NPC57030
0.911	High Similarity	NPC219582
0.911	High Similarity	NPC222830
0.911	High Similarity	NPC156222
0.911	High Similarity	NPC301323
0.911	High Similarity	NPC241498
0.911	High Similarity	NPC260979
0.911	High Similarity	NPC236637
0.911	High Similarity	NPC83508
0.911	High Similarity	NPC256283
0.911	High Similarity	NPC302950
0.911	High Similarity	NPC279989
0.911	High Similarity	NPC162313
0.911	High Similarity	NPC293183
0.911	High Similarity	NPC275836
0.911	High Similarity	NPC472912
0.911	High Similarity	NPC188203
0.9103	High Similarity	NPC10467
0.9103	High Similarity	NPC85131
0.9103	High Similarity	NPC156953
0.9097	High Similarity	NPC203077
0.9097	High Similarity	NPC196277
0.9097	High Similarity	NPC195202
0.9097	High Similarity	NPC166036
0.9097	High Similarity	NPC43669
0.9097	High Similarity	NPC107636
0.9097	High Similarity	NPC238279
0.9097	High Similarity	NPC272721
0.9091	High Similarity	NPC143903
0.9091	High Similarity	NPC226987
0.9078	High Similarity	NPC299154
0.9054	High Similarity	NPC472455
0.9054	High Similarity	NPC472916
0.9054	High Similarity	NPC265511
0.9048	High Similarity	NPC227337
0.9048	High Similarity	NPC274327
0.9048	High Similarity	NPC47781
0.9048	High Similarity	NPC160951
0.9048	High Similarity	NPC78326
0.9048	High Similarity	NPC273462
0.9048	High Similarity	NPC292214
0.9048	High Similarity	NPC236223
0.9048	High Similarity	NPC179126
0.9048	High Similarity	NPC271779
0.9048	High Similarity	NPC270620
0.9048	High Similarity	NPC88645
0.9048	High Similarity	NPC145379
0.9048	High Similarity	NPC49402
0.9048	High Similarity	NPC33051
0.9048	High Similarity	NPC250557
0.9048	High Similarity	NPC22519
0.9048	High Similarity	NPC70433
0.9048	High Similarity	NPC255350
0.9048	High Similarity	NPC167091
0.9048	High Similarity	NPC176775
0.9048	High Similarity	NPC206238
0.9048	High Similarity	NPC231018
0.9048	High Similarity	NPC183878
0.9048	High Similarity	NPC69394
0.9048	High Similarity	NPC18727
0.9044	High Similarity	NPC128348
0.9044	High Similarity	NPC309717
0.9044	High Similarity	NPC189106
0.9044	High Similarity	NPC112192
0.9044	High Similarity	NPC164236
0.9044	High Similarity	NPC66384
0.9041	High Similarity	NPC133953
0.9041	High Similarity	NPC260895
0.9041	High Similarity	NPC308451
0.9041	High Similarity	NPC28274
0.9041	High Similarity	NPC262623
0.9041	High Similarity	NPC50403
0.9034	High Similarity	NPC270465
0.9034	High Similarity	NPC87125
0.9034	High Similarity	NPC105512
0.9034	High Similarity	NPC159103
0.9028	High Similarity	NPC77378
0.9028	High Similarity	NPC77598
0.9028	High Similarity	NPC62536
0.9028	High Similarity	NPC33265
0.9021	High Similarity	NPC70136
0.9014	High Similarity	NPC50954
0.8993	High Similarity	NPC291508
0.8993	High Similarity	NPC472963

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC110419 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	292
0.1-0.2	902
0.2-0.3	1525
0.3-0.4	2587
0.4-0.5	1968
0.5-0.6	1099
0.6-0.7	595
0.7-0.8	143
0.8-0.85	36
0.85-0.9	11
0.9-0.95	3
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.911	High Similarity	NPD1934	Approved
0.9054	High Similarity	NPD3882	Suspended
0.9048	High Similarity	NPD2801	Approved
0.8951	High Similarity	NPD1511	Approved
0.8828	High Similarity	NPD1512	Approved
0.8792	High Similarity	NPD2393	Clinical (unspecified phase)
0.8768	High Similarity	NPD1240	Approved
0.8652	High Similarity	NPD1510	Phase 2
0.8643	High Similarity	NPD1607	Approved
0.8633	High Similarity	NPD943	Approved
0.8553	High Similarity	NPD4868	Clinical (unspecified phase)
0.8526	High Similarity	NPD6168	Clinical (unspecified phase)
0.8526	High Similarity	NPD6166	Phase 2
0.8526	High Similarity	NPD6167	Clinical (unspecified phase)
0.8487	Intermediate Similarity	NPD3817	Phase 2
0.844	Intermediate Similarity	NPD230	Phase 1
0.8418	Intermediate Similarity	NPD3818	Discontinued
0.8406	Intermediate Similarity	NPD9494	Approved
0.8389	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.8382	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.8365	Intermediate Similarity	NPD7054	Approved
0.8345	Intermediate Similarity	NPD1549	Phase 2
0.8344	Intermediate Similarity	NPD4380	Phase 2
0.8313	Intermediate Similarity	NPD7074	Phase 3
0.8313	Intermediate Similarity	NPD7472	Approved
0.8311	Intermediate Similarity	NPD6799	Approved
0.8301	Intermediate Similarity	NPD1465	Phase 2
0.8286	Intermediate Similarity	NPD3027	Phase 3
0.828	Intermediate Similarity	NPD6232	Discontinued
0.8276	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8276	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8255	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8239	Intermediate Similarity	NPD7473	Discontinued
0.8219	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8148	Intermediate Similarity	NPD6797	Phase 2
0.8141	Intermediate Similarity	NPD7075	Discontinued
0.8108	Intermediate Similarity	NPD3750	Approved
0.8098	Intermediate Similarity	NPD7251	Discontinued
0.8085	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8082	Intermediate Similarity	NPD2796	Approved
0.8065	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8049	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8049	Intermediate Similarity	NPD7808	Phase 3
0.8038	Intermediate Similarity	NPD5494	Approved
0.8037	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8025	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8025	Intermediate Similarity	NPD5844	Phase 1
0.8014	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.8014	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8013	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7987	Intermediate Similarity	NPD6599	Discontinued
0.7986	Intermediate Similarity	NPD1613	Approved
0.7986	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7972	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7959	Intermediate Similarity	NPD2935	Discontinued
0.7949	Intermediate Similarity	NPD7819	Suspended
0.7947	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7914	Intermediate Similarity	NPD9269	Phase 2
0.7888	Intermediate Similarity	NPD3926	Phase 2
0.7885	Intermediate Similarity	NPD6801	Discontinued
0.7868	Intermediate Similarity	NPD5536	Phase 2
0.7867	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7867	Intermediate Similarity	NPD4628	Phase 3
0.7862	Intermediate Similarity	NPD919	Approved
0.7838	Intermediate Similarity	NPD1551	Phase 2
0.7821	Intermediate Similarity	NPD7411	Suspended
0.7808	Intermediate Similarity	NPD447	Suspended
0.78	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7785	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.777	Intermediate Similarity	NPD3748	Approved
0.7764	Intermediate Similarity	NPD1247	Approved
0.7762	Intermediate Similarity	NPD3018	Phase 2
0.7712	Intermediate Similarity	NPD4357	Discontinued
0.7697	Intermediate Similarity	NPD6190	Approved
0.7687	Intermediate Similarity	NPD228	Approved
0.7677	Intermediate Similarity	NPD5403	Approved
0.7673	Intermediate Similarity	NPD5402	Approved
0.7662	Intermediate Similarity	NPD5401	Approved
0.7654	Intermediate Similarity	NPD7199	Phase 2
0.7651	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.764	Intermediate Similarity	NPD6234	Discontinued
0.7635	Intermediate Similarity	NPD6651	Approved
0.7626	Intermediate Similarity	NPD9268	Approved
0.7606	Intermediate Similarity	NPD2983	Phase 2
0.7606	Intermediate Similarity	NPD2982	Phase 2
0.76	Intermediate Similarity	NPD6100	Approved
0.76	Intermediate Similarity	NPD6099	Approved
0.759	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7578	Intermediate Similarity	NPD3749	Approved
0.7568	Intermediate Similarity	NPD1933	Approved
0.7566	Intermediate Similarity	NPD2800	Approved
0.7561	Intermediate Similarity	NPD5242	Approved
0.7561	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.756	Intermediate Similarity	NPD6559	Discontinued
0.7554	Intermediate Similarity	NPD9545	Approved
0.755	Intermediate Similarity	NPD2344	Approved
0.7548	Intermediate Similarity	NPD2534	Approved
0.7548	Intermediate Similarity	NPD2532	Approved
0.7548	Intermediate Similarity	NPD2533	Approved
0.7547	Intermediate Similarity	NPD37	Approved
0.7546	Intermediate Similarity	NPD6959	Discontinued
0.7535	Intermediate Similarity	NPD3972	Approved
0.7535	Intermediate Similarity	NPD2981	Phase 2
0.7516	Intermediate Similarity	NPD1653	Approved
0.7516	Intermediate Similarity	NPD7768	Phase 2
0.7515	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1203	Approved
0.7485	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD6386	Approved
0.7484	Intermediate Similarity	NPD6385	Approved
0.7465	Intermediate Similarity	NPD422	Phase 1
0.7456	Intermediate Similarity	NPD7685	Pre-registration
0.7453	Intermediate Similarity	NPD5353	Approved
0.7451	Intermediate Similarity	NPD1243	Approved
0.7429	Intermediate Similarity	NPD1548	Phase 1
0.7413	Intermediate Similarity	NPD1608	Approved
0.7407	Intermediate Similarity	NPD4966	Approved
0.7407	Intermediate Similarity	NPD4965	Approved
0.7407	Intermediate Similarity	NPD4967	Phase 2
0.7403	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7358	Intermediate Similarity	NPD7458	Discontinued
0.7356	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD2309	Approved
0.7347	Intermediate Similarity	NPD4908	Phase 1
0.7343	Intermediate Similarity	NPD1610	Phase 2
0.7342	Intermediate Similarity	NPD920	Approved
0.7338	Intermediate Similarity	NPD2654	Approved
0.7329	Intermediate Similarity	NPD2798	Approved
0.7321	Intermediate Similarity	NPD3751	Discontinued
0.7321	Intermediate Similarity	NPD7228	Approved
0.7319	Intermediate Similarity	NPD5283	Phase 1
0.731	Intermediate Similarity	NPD1876	Approved
0.7308	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD2799	Discontinued
0.7303	Intermediate Similarity	NPD4308	Phase 3
0.7294	Intermediate Similarity	NPD5953	Discontinued
0.7292	Intermediate Similarity	NPD9717	Approved
0.7286	Intermediate Similarity	NPD9493	Approved
0.7278	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD7390	Discontinued
0.725	Intermediate Similarity	NPD3226	Approved
0.725	Intermediate Similarity	NPD824	Approved
0.725	Intermediate Similarity	NPD3455	Phase 2
0.7248	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD3764	Approved
0.7248	Intermediate Similarity	NPD3268	Approved
0.7244	Intermediate Similarity	NPD2354	Approved
0.723	Intermediate Similarity	NPD6832	Phase 2
0.7219	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7215	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD3540	Phase 1
0.7208	Intermediate Similarity	NPD7266	Discontinued
0.7203	Intermediate Similarity	NPD17	Approved
0.7194	Intermediate Similarity	NPD1241	Discontinued
0.7192	Intermediate Similarity	NPD3225	Approved
0.7176	Intermediate Similarity	NPD7286	Phase 2
0.7152	Intermediate Similarity	NPD1558	Phase 1
0.7143	Intermediate Similarity	NPD1470	Approved
0.7143	Intermediate Similarity	NPD2797	Approved
0.7143	Intermediate Similarity	NPD3539	Phase 1
0.7134	Intermediate Similarity	NPD4288	Approved
0.7133	Intermediate Similarity	NPD2313	Discontinued
0.7133	Intermediate Similarity	NPD411	Approved
0.7133	Intermediate Similarity	NPD6798	Discontinued
0.7118	Intermediate Similarity	NPD2163	Approved
0.711	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD6355	Discontinued
0.7103	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7103	Intermediate Similarity	NPD1201	Approved
0.7097	Intermediate Similarity	NPD2346	Discontinued
0.7083	Intermediate Similarity	NPD3787	Discontinued
0.7079	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD1283	Approved
0.707	Intermediate Similarity	NPD7003	Approved
0.707	Intermediate Similarity	NPD8166	Discontinued
0.7067	Intermediate Similarity	NPD4625	Phase 3
0.7055	Intermediate Similarity	NPD5090	Approved
0.7055	Intermediate Similarity	NPD5089	Approved
0.7048	Intermediate Similarity	NPD6971	Discontinued
0.7039	Intermediate Similarity	NPD4307	Phase 2
0.7039	Intermediate Similarity	NPD4060	Phase 1
0.703	Intermediate Similarity	NPD5978	Approved
0.703	Intermediate Similarity	NPD5977	Approved
0.7029	Intermediate Similarity	NPD3022	Approved
0.7029	Intermediate Similarity	NPD3021	Approved
0.7027	Intermediate Similarity	NPD3267	Approved
0.7027	Intermediate Similarity	NPD3266	Approved
0.702	Intermediate Similarity	NPD1296	Phase 2
0.7014	Intermediate Similarity	NPD1651	Approved
0.7007	Intermediate Similarity	NPD4749	Approved
0.7007	Intermediate Similarity	NPD9265	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD5019	Clinical (unspecified phase)
0.6987	Remote Similarity	NPD2355	Clinical (unspecified phase)
0.6987	Remote Similarity	NPD2353	Approved
0.6982	Remote Similarity	NPD5711	Approved
0.6982	Remote Similarity	NPD5710	Approved
0.6974	Remote Similarity	NPD6233	Phase 2
0.6971	Remote Similarity	NPD3534	Clinical (unspecified phase)

Structure

CID110419 OpenBabel06191715462D 21 22 0 0 0 0 0 0 0 0999 V2000 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 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 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 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 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 2.5981 -2.5000 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 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 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 -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 5.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 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 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 6 1 0 0 0 0 2 10 2 0 0 0 0 3 7 2 0 0 0 0 3 10 1 0 0 0 0 4 8 2 0 0 0 0 4 11 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5318999
ChEMBL	CHEMBL2437372
ZINC

Physicochemical Properties

Molecular Weight:	286.08
ALogP:	-1.3354
MLogP:	2.67
XLogP:	2.109
# Rotatable Bonds:	8
Polar Surface Area:	86.99
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	2
# Heavy Atoms:	21

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