NPASS Natural Product

Natural Product: NPC110313

Natural Product ID:	NPC110313
Common Name:	Calebi A
IUPAC Name:	[(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Synonyms:	calebin-A
Molecular Formula:	C21H20O7
Standard InCHIKey:	UYEWRTKHKAVRDI-ASVGJQBISA-N
Standard InCHI:	InChI=1S/C21H20O7/c1-26-19-11-14(4-8-17(19)23)3-7-16(22)13-28-21(25)10-6-15-5-9-18(24)20(12-15)27-2/h3-12,23-24H,13H2,1-2H3/b7-3+,10-6+
Canonical SMILES:	COc1cc(/C=C/C(=O)OCC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO24124	Curcuma longa	Species	Zingiberaceae	Eukaryota	TCM_Taiwan*
NPO24124	Curcuma longa	Species	Zingiberaceae	Eukaryota	PMID[12350137]
NPO29538	Curcumae radix	NA	NA	NA	TCMSP*
NPO24124	Curcuma longa	Species	Zingiberaceae	Eukaryota	TCMID*

Biological Activity

Activity Type	# Activity
ED50	4

Activity Type	# Activity
Cell Line	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT681	Cell Line	PC-12	Rattus norvegicus	ED50	=	1	ug/ml	11549465
NPT744	Cell Line	IMR-32	Homo sapiens	ED50	=	1.4	ug/ml	11549465
NPT681	Cell Line	PC-12	Rattus norvegicus	ED50	=	1	ug/ml	12350137
NPT681	Cell Line	PC-12	Rattus norvegicus	ED50	=	2	ug/ml	12350137

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 NPC110313 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	189
0.1-0.2	1048
0.2-0.3	2822
0.3-0.4	6893
0.4-0.5	6255
0.5-0.6	2540
0.6-0.7	6872
0.7-0.8	3697
0.8-0.85	428
0.85-0.9	112
0.9-0.95	29
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9669	High Similarity	NPC246704
0.959	High Similarity	NPC289459
0.9512	High Similarity	NPC120225
0.9512	High Similarity	NPC213552
0.9339	High Similarity	NPC204466
0.9339	High Similarity	NPC269843
0.9339	High Similarity	NPC60962
0.9339	High Similarity	NPC224814
0.9339	High Similarity	NPC14007
0.9339	High Similarity	NPC109083
0.9339	High Similarity	NPC189844
0.9286	High Similarity	NPC83062
0.9262	High Similarity	NPC70752
0.9256	High Similarity	NPC202474
0.9237	High Similarity	NPC284409
0.9194	High Similarity	NPC146886
0.9194	High Similarity	NPC20443
0.9194	High Similarity	NPC60517
0.9113	High Similarity	NPC229084
0.9113	High Similarity	NPC18984
0.9113	High Similarity	NPC106659
0.9113	High Similarity	NPC160900
0.9098	High Similarity	NPC2058
0.9091	High Similarity	NPC70744
0.9091	High Similarity	NPC272471
0.9091	High Similarity	NPC277460
0.9091	High Similarity	NPC137537
0.9091	High Similarity	NPC107588
0.9091	High Similarity	NPC164706
0.9055	High Similarity	NPC478215
0.9023	High Similarity	NPC288452
0.9023	High Similarity	NPC289690
0.9008	High Similarity	NPC280001
0.8934	High Similarity	NPC275519
0.8931	High Similarity	NPC135127
0.8898	High Similarity	NPC276014
0.888	High Similarity	NPC286573
0.8871	High Similarity	NPC470848
0.8871	High Similarity	NPC470849
0.8862	High Similarity	NPC141791
0.8862	High Similarity	NPC37858
0.8862	High Similarity	NPC263386
0.8828	High Similarity	NPC123722
0.8828	High Similarity	NPC276466
0.8828	High Similarity	NPC123228
0.8828	High Similarity	NPC151167
0.8828	High Similarity	NPC5018
0.8819	High Similarity	NPC87113
0.8797	High Similarity	NPC120852
0.8797	High Similarity	NPC90431
0.8788	High Similarity	NPC111635
0.877	High Similarity	NPC281277
0.8769	High Similarity	NPC172673
0.876	High Similarity	NPC294941
0.876	High Similarity	NPC109275
0.876	High Similarity	NPC33749
0.876	High Similarity	NPC261453
0.876	High Similarity	NPC328593
0.875	High Similarity	NPC179777
0.875	High Similarity	NPC84076
0.875	High Similarity	NPC303680
0.875	High Similarity	NPC90128
0.8731	High Similarity	NPC126206
0.872	High Similarity	NPC158949
0.8699	High Similarity	NPC39793
0.8696	High Similarity	NPC53884
0.8696	High Similarity	NPC258671
0.8692	High Similarity	NPC48315
0.8692	High Similarity	NPC241354
0.8692	High Similarity	NPC304622
0.8689	High Similarity	NPC233669
0.8689	High Similarity	NPC474967
0.8678	High Similarity	NPC95381
0.8672	High Similarity	NPC280767
0.8657	High Similarity	NPC471664
0.8657	High Similarity	NPC471665
0.8651	High Similarity	NPC147654
0.8647	High Similarity	NPC471110
0.8647	High Similarity	NPC473054
0.8636	High Similarity	NPC239302
0.8636	High Similarity	NPC245120
0.8629	High Similarity	NPC203124
0.8629	High Similarity	NPC124916
0.8629	High Similarity	NPC470626
0.8629	High Similarity	NPC309434
0.8626	High Similarity	NPC237506
0.8626	High Similarity	NPC32626
0.8626	High Similarity	NPC217052
0.8626	High Similarity	NPC329344
0.8623	High Similarity	NPC304956
0.8623	High Similarity	NPC160378
0.8607	High Similarity	NPC217472
0.8605	High Similarity	NPC118584
0.8603	High Similarity	NPC110699
0.8603	High Similarity	NPC106055
0.8582	High Similarity	NPC477301
0.8571	High Similarity	NPC155209
0.8571	High Similarity	NPC168799
0.8571	High Similarity	NPC283081
0.8571	High Similarity	NPC471877
0.8571	High Similarity	NPC475468
0.8571	High Similarity	NPC221383
0.8571	High Similarity	NPC143892
0.8571	High Similarity	NPC207613
0.8571	High Similarity	NPC299090
0.8561	High Similarity	NPC198388
0.8548	High Similarity	NPC185738
0.8548	High Similarity	NPC65791
0.8548	High Similarity	NPC293619
0.8529	High Similarity	NPC132723
0.8529	High Similarity	NPC76032
0.8527	High Similarity	NPC197832
0.8527	High Similarity	NPC58279
0.8527	High Similarity	NPC257589
0.8527	High Similarity	NPC67951
0.8527	High Similarity	NPC300326
0.8527	High Similarity	NPC53305
0.8519	High Similarity	NPC157554
0.8516	High Similarity	NPC164778
0.8516	High Similarity	NPC317769
0.8516	High Similarity	NPC306100
0.8516	High Similarity	NPC257976
0.8516	High Similarity	NPC31344
0.8516	High Similarity	NPC242372
0.8516	High Similarity	NPC4181
0.8512	High Similarity	NPC226250
0.8507	High Similarity	NPC4982
0.8507	High Similarity	NPC119060
0.8507	High Similarity	NPC237594
0.8507	High Similarity	NPC67247
0.8507	High Similarity	NPC476387
0.8507	High Similarity	NPC68779
0.8507	High Similarity	NPC300776
0.8507	High Similarity	NPC249791
0.8507	High Similarity	NPC5310
0.8507	High Similarity	NPC176814
0.8504	High Similarity	NPC113865
0.8504	High Similarity	NPC473853
0.8504	High Similarity	NPC262156
0.8504	High Similarity	NPC184651
0.8504	High Similarity	NPC470212
0.8504	High Similarity	NPC324571
0.8504	High Similarity	NPC54872
0.8504	High Similarity	NPC343720
0.8504	High Similarity	NPC312675
0.8496	Intermediate Similarity	NPC18074
0.8496	Intermediate Similarity	NPC25581
0.8496	Intermediate Similarity	NPC5423
0.8496	Intermediate Similarity	NPC5419
0.8496	Intermediate Similarity	NPC61
0.8492	Intermediate Similarity	NPC117780
0.8492	Intermediate Similarity	NPC165133
0.8492	Intermediate Similarity	NPC227217
0.8492	Intermediate Similarity	NPC232316
0.8492	Intermediate Similarity	NPC95614
0.8492	Intermediate Similarity	NPC242885
0.8492	Intermediate Similarity	NPC56214
0.8485	Intermediate Similarity	NPC66905
0.8478	Intermediate Similarity	NPC67467
0.8478	Intermediate Similarity	NPC140502
0.8478	Intermediate Similarity	NPC157816
0.8473	Intermediate Similarity	NPC226661
0.8462	Intermediate Similarity	NPC92207
0.8462	Intermediate Similarity	NPC127937
0.845	Intermediate Similarity	NPC312404
0.845	Intermediate Similarity	NPC273686
0.845	Intermediate Similarity	NPC74478
0.8443	Intermediate Similarity	NPC131530
0.8438	Intermediate Similarity	NPC114298
0.8438	Intermediate Similarity	NPC85488
0.8433	Intermediate Similarity	NPC36490
0.8417	Intermediate Similarity	NPC478239
0.8413	Intermediate Similarity	NPC281298
0.8413	Intermediate Similarity	NPC310338
0.84	Intermediate Similarity	NPC86947
0.84	Intermediate Similarity	NPC175799
0.84	Intermediate Similarity	NPC145023
0.84	Intermediate Similarity	NPC200988
0.84	Intermediate Similarity	NPC610
0.8394	Intermediate Similarity	NPC226005
0.8394	Intermediate Similarity	NPC100389
0.8385	Intermediate Similarity	NPC27352
0.8385	Intermediate Similarity	NPC194519
0.8382	Intermediate Similarity	NPC471988
0.838	Intermediate Similarity	NPC98009
0.8372	Intermediate Similarity	NPC212541
0.8372	Intermediate Similarity	NPC280704
0.8372	Intermediate Similarity	NPC471693
0.8372	Intermediate Similarity	NPC285345
0.8372	Intermediate Similarity	NPC238810
0.8369	Intermediate Similarity	NPC98356
0.8361	Intermediate Similarity	NPC139617
0.8361	Intermediate Similarity	NPC78918
0.8359	Intermediate Similarity	NPC127389
0.8359	Intermediate Similarity	NPC290451
0.8359	Intermediate Similarity	NPC38996
0.8359	Intermediate Similarity	NPC114845
0.8359	Intermediate Similarity	NPC160380
0.8359	Intermediate Similarity	NPC177291
0.8359	Intermediate Similarity	NPC194416

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC110313 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	200
0.1-0.2	814
0.2-0.3	1518
0.3-0.4	2589
0.4-0.5	1995
0.5-0.6	1175
0.6-0.7	723
0.7-0.8	140
0.8-0.85	5
0.85-0.9	1
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9113	High Similarity	NPD4379	Clinical (unspecified phase)
0.8548	High Similarity	NPD5536	Phase 2
0.8358	Intermediate Similarity	NPD4060	Phase 1
0.8211	Intermediate Similarity	NPD228	Approved
0.8182	Intermediate Similarity	NPD1358	Approved
0.8	Intermediate Similarity	NPD7095	Approved
0.8	Intermediate Similarity	NPD3027	Phase 3
0.7985	Intermediate Similarity	NPD9494	Approved
0.7951	Intermediate Similarity	NPD3134	Approved
0.7937	Intermediate Similarity	NPD5283	Phase 1
0.7902	Intermediate Similarity	NPD6190	Approved
0.7872	Intermediate Similarity	NPD7266	Discontinued
0.7815	Intermediate Similarity	NPD3882	Suspended
0.781	Intermediate Similarity	NPD6798	Discontinued
0.777	Intermediate Similarity	NPD6355	Discontinued
0.777	Intermediate Similarity	NPD4340	Discontinued
0.7754	Intermediate Similarity	NPD4062	Phase 3
0.7754	Intermediate Similarity	NPD6233	Phase 2
0.771	Intermediate Similarity	NPD1357	Approved
0.7671	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7632	Intermediate Similarity	NPD3817	Phase 2
0.7619	Intermediate Similarity	NPD3021	Approved
0.7619	Intermediate Similarity	NPD3022	Approved
0.7594	Intermediate Similarity	NPD3496	Discontinued
0.7586	Intermediate Similarity	NPD8166	Discontinued
0.7584	Intermediate Similarity	NPD1653	Approved
0.7519	Intermediate Similarity	NPD4626	Approved
0.7466	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7466	Intermediate Similarity	NPD4110	Phase 3
0.7466	Intermediate Similarity	NPD4628	Phase 3
0.7447	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7447	Intermediate Similarity	NPD3620	Phase 2
0.7447	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7447	Intermediate Similarity	NPD1613	Approved
0.7444	Intermediate Similarity	NPD5691	Approved
0.7442	Intermediate Similarity	NPD5535	Approved
0.7432	Intermediate Similarity	NPD6799	Approved
0.7431	Intermediate Similarity	NPD2935	Discontinued
0.7426	Intermediate Similarity	NPD2983	Phase 2
0.7426	Intermediate Similarity	NPD2982	Phase 2
0.7417	Intermediate Similarity	NPD3455	Phase 2
0.741	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7402	Intermediate Similarity	NPD2684	Approved
0.7394	Intermediate Similarity	NPD230	Phase 1
0.7394	Intermediate Similarity	NPD447	Suspended
0.7386	Intermediate Similarity	NPD1934	Approved
0.7379	Intermediate Similarity	NPD5763	Approved
0.7379	Intermediate Similarity	NPD5762	Approved
0.7355	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7353	Intermediate Similarity	NPD2981	Phase 2
0.7338	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7338	Intermediate Similarity	NPD2801	Approved
0.7333	Intermediate Similarity	NPD3847	Discontinued
0.7329	Intermediate Similarity	NPD4534	Discontinued
0.7324	Intermediate Similarity	NPD1558	Phase 1
0.7315	Intermediate Similarity	NPD4357	Discontinued
0.7313	Intermediate Similarity	NPD5585	Approved
0.7308	Intermediate Similarity	NPD7843	Approved
0.7308	Intermediate Similarity	NPD7075	Discontinued
0.7305	Intermediate Similarity	NPD3145	Approved
0.7305	Intermediate Similarity	NPD3144	Approved
0.7297	Intermediate Similarity	NPD2354	Approved
0.7279	Intermediate Similarity	NPD3705	Approved
0.7273	Intermediate Similarity	NPD7157	Approved
0.7273	Intermediate Similarity	NPD9296	Approved
0.7267	Intermediate Similarity	NPD3536	Discontinued
0.7256	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7254	Intermediate Similarity	NPD2674	Phase 3
0.725	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD6166	Phase 2
0.725	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD968	Approved
0.7239	Intermediate Similarity	NPD1894	Discontinued
0.7229	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD1512	Approved
0.7214	Intermediate Similarity	NPD3018	Phase 2
0.7211	Intermediate Similarity	NPD5958	Discontinued
0.7194	Intermediate Similarity	NPD987	Approved
0.7181	Intermediate Similarity	NPD3887	Approved
0.7174	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7163	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.7162	Intermediate Similarity	NPD3060	Approved
0.7162	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7153	Intermediate Similarity	NPD1933	Approved
0.7153	Intermediate Similarity	NPD1535	Discovery
0.7153	Intermediate Similarity	NPD422	Phase 1
0.7152	Intermediate Similarity	NPD6234	Discontinued
0.7143	Intermediate Similarity	NPD4198	Discontinued
0.7143	Intermediate Similarity	NPD6584	Phase 3
0.7143	Intermediate Similarity	NPD6599	Discontinued
0.7134	Intermediate Similarity	NPD6797	Phase 2
0.7134	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7132	Intermediate Similarity	NPD1778	Approved
0.7123	Intermediate Similarity	NPD2799	Discontinued
0.7122	Intermediate Similarity	NPD1283	Approved
0.7121	Intermediate Similarity	NPD1241	Discontinued
0.7111	Intermediate Similarity	NPD9545	Approved
0.7105	Intermediate Similarity	NPD5049	Phase 3
0.7103	Intermediate Similarity	NPD6653	Approved
0.7101	Intermediate Similarity	NPD1481	Phase 2
0.7097	Intermediate Similarity	NPD6385	Approved
0.7097	Intermediate Similarity	NPD6386	Approved
0.7095	Intermediate Similarity	NPD2030	Discontinued
0.7091	Intermediate Similarity	NPD7251	Discontinued
0.7091	Intermediate Similarity	NPD7685	Pre-registration
0.7086	Intermediate Similarity	NPD1511	Approved
0.7083	Intermediate Similarity	NPD4140	Approved
0.7081	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7078	Intermediate Similarity	NPD3866	Clinical (unspecified phase)
0.7078	Intermediate Similarity	NPD3111	Phase 1
0.7075	Intermediate Similarity	NPD6032	Approved
0.7075	Intermediate Similarity	NPD1501	Clinical (unspecified phase)
0.7071	Intermediate Similarity	NPD1203	Approved
0.7071	Intermediate Similarity	NPD2797	Approved
0.707	Intermediate Similarity	NPD5402	Approved
0.7063	Intermediate Similarity	NPD291	Approved
0.7063	Intermediate Similarity	NPD1048	Approved
0.7063	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD3268	Approved
0.7059	Intermediate Similarity	NPD5403	Approved
0.7055	Intermediate Similarity	NPD3818	Discontinued
0.7054	Intermediate Similarity	NPD290	Approved
0.7051	Intermediate Similarity	NPD6801	Discontinued
0.705	Intermediate Similarity	NPD4359	Approved
0.7048	Intermediate Similarity	NPD7808	Phase 3
0.7047	Intermediate Similarity	NPD4162	Approved
0.7039	Intermediate Similarity	NPD3688	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD3146	Approved
0.7039	Intermediate Similarity	NPD7446	Clinical (unspecified phase)
0.7031	Intermediate Similarity	NPD9697	Approved
0.7027	Intermediate Similarity	NPD2353	Approved
0.7027	Intermediate Similarity	NPD2355	Clinical (unspecified phase)
0.7021	Intermediate Similarity	NPD5647	Approved
0.7015	Intermediate Similarity	NPD6671	Approved
0.7014	Intermediate Similarity	NPD1726	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD3687	Approved
0.7013	Intermediate Similarity	NPD3686	Approved
0.7012	Intermediate Similarity	NPD7054	Approved
0.7007	Intermediate Similarity	NPD5846	Approved
0.7007	Intermediate Similarity	NPD6516	Phase 2
0.7006	Intermediate Similarity	NPD5563	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD2922	Phase 1
0.7	Intermediate Similarity	NPD3225	Approved
0.7	Intermediate Similarity	NPD4666	Phase 3
0.6993	Remote Similarity	NPD5163	Phase 2
0.6992	Remote Similarity	NPD2934	Approved
0.6992	Remote Similarity	NPD2933	Approved
0.6986	Remote Similarity	NPD2653	Approved
0.6986	Remote Similarity	NPD2492	Phase 1
0.6978	Remote Similarity	NPD1608	Approved
0.6972	Remote Similarity	NPD2861	Phase 2
0.697	Remote Similarity	NPD7472	Approved
0.697	Remote Similarity	NPD7074	Phase 3
0.6968	Remote Similarity	NPD7458	Discontinued
0.6966	Remote Similarity	NPD826	Approved
0.6966	Remote Similarity	NPD825	Approved
0.6966	Remote Similarity	NPD2979	Phase 3
0.6959	Remote Similarity	NPD2438	Suspended
0.6957	Remote Similarity	NPD8127	Discontinued
0.6957	Remote Similarity	NPD2821	Approved
0.6944	Remote Similarity	NPD5111	Phase 2
0.6944	Remote Similarity	NPD5109	Approved
0.6944	Remote Similarity	NPD5110	Phase 2
0.6943	Remote Similarity	NPD37	Approved
0.694	Remote Similarity	NPD690	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD7097	Phase 1
0.6937	Remote Similarity	NPD5709	Phase 3
0.6937	Remote Similarity	NPD919	Approved
0.6935	Remote Similarity	NPD2859	Approved
0.6935	Remote Similarity	NPD2860	Approved
0.6934	Remote Similarity	NPD1651	Approved
0.6933	Remote Similarity	NPD4236	Phase 3
0.6933	Remote Similarity	NPD4237	Approved
0.6929	Remote Similarity	NPD6582	Phase 2
0.6929	Remote Similarity	NPD6583	Phase 3
0.6928	Remote Similarity	NPD5401	Approved
0.6928	Remote Similarity	NPD4123	Phase 3
0.6923	Remote Similarity	NPD4908	Phase 1
0.6923	Remote Similarity	NPD6832	Phase 2
0.6923	Remote Similarity	NPD7028	Phase 2
0.6918	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD4965	Approved
0.6918	Remote Similarity	NPD4967	Phase 2
0.6918	Remote Similarity	NPD4966	Approved
0.6914	Remote Similarity	NPD6232	Discontinued
0.6909	Remote Similarity	NPD5844	Phase 1
0.6906	Remote Similarity	NPD1281	Approved
0.6905	Remote Similarity	NPD3020	Approved
0.6901	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6899	Remote Similarity	NPD1006	Clinical (unspecified phase)
0.6899	Remote Similarity	NPD2978	Approved
0.6899	Remote Similarity	NPD1465	Phase 2
0.6899	Remote Similarity	NPD2977	Approved
0.689	Remote Similarity	NPD7473	Discontinued
0.6887	Remote Similarity	NPD6331	Phase 2
0.6887	Remote Similarity	NPD3750	Approved
0.6883	Remote Similarity	NPD6273	Approved

Structure

CID110313 OpenBabel06191715462D 28 29 0 0 0 0 0 0 0 0999 V2000 9.5263 5.5000 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 6.0622 4.5000 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 1.7321 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 5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 2.5000 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 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 4.5000 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 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 4.0000 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 4.3301 4.5000 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 4.0000 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 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 2.5000 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 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 4.5000 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 2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 7 2 0 0 0 0 3 14 1 0 0 0 0 4 8 2 0 0 0 0 4 14 1 0 0 0 0 5 9 2 0 0 0 0 5 15 1 0 0 0 0 6 10 2 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 21 1 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 15 2 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 28 1 0 0 0 0 16 22 2 0 0 0 0 17 19 2 0 0 0 0 17 23 1 0 0 0 0 18 20 2 0 0 0 0 18 24 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 21 25 2 0 0 0 0 21 28 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	637429
ChEMBL	CHEMBL86075
ZINC

Physicochemical Properties

Molecular Weight:	384.12
ALogP:	-0.8587
MLogP:	3
XLogP:	2.507
# Rotatable Bonds:	13
Polar Surface Area:	102.29
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	28

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