NPASS Natural Product

Natural Product: NPC241634

Natural Product ID:	NPC241634
Common Name:	Phelligridin B
IUPAC Name:	methyl 6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-carboxylate
Synonyms:
Molecular Formula:	C15H12O7
Standard InCHIKey:	ONQOQEBOMCDRPX-DUXPYHPUSA-N
Standard InCHI:	InChI=1S/C15H12O7/c1-21-14(19)13-12(18)7-9(22-15(13)20)4-2-8-3-5-10(16)11(17)6-8/h2-7,16-18H,1H3/b4-2+
Canonical SMILES:	COC(=O)c1c(O)cc(oc1=O)/C=C/c1ccc(c(c1)O)O
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
NPO24588	Phellinus igniarius	Species	Hymenochaetaceae	Eukaryota				PMID[15165144]
NPO24588	Phellinus igniarius	Species	Hymenochaetaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
IC50	6

Activity Type	# Activity
Cell Line	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT81	Cell Line	A549	Homo sapiens	IC50	>	164	nM	15165144
NPT547	Cell Line	BGC-823	Homo sapiens	IC50	=	146	nM	15165144
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	143	nM	15165144
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	=	50	nM	15165144
NPT1085	Cell Line	KETR3	Homo sapiens	IC50	=	144	nM	15165144
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	=	139	nM	15165144

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 NPC241634 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	170
0.1-0.2	981
0.2-0.3	2949
0.3-0.4	6902
0.4-0.5	6276
0.5-0.6	3506
0.6-0.7	7714
0.7-0.8	2247
0.8-0.85	102
0.85-0.9	35
0.9-0.95	7
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9369	High Similarity	NPC131530
0.9115	High Similarity	NPC95381
0.9107	High Similarity	NPC226250
0.906	High Similarity	NPC2058
0.9035	High Similarity	NPC33749
0.9035	High Similarity	NPC328593
0.9035	High Similarity	NPC261453
0.8957	High Similarity	NPC474967
0.8957	High Similarity	NPC233669
0.8879	High Similarity	NPC281277
0.887	High Similarity	NPC217472
0.8803	High Similarity	NPC65791
0.877	High Similarity	NPC67951
0.876	High Similarity	NPC306100
0.8739	High Similarity	NPC202474
0.8739	High Similarity	NPC127676
0.8729	High Similarity	NPC137537
0.8729	High Similarity	NPC70744
0.8729	High Similarity	NPC107588
0.8729	High Similarity	NPC275519
0.8729	High Similarity	NPC309434
0.8729	High Similarity	NPC203124
0.8729	High Similarity	NPC272471
0.8729	High Similarity	NPC164706
0.8699	High Similarity	NPC147192
0.8699	High Similarity	NPC118584
0.8667	High Similarity	NPC204466
0.8667	High Similarity	NPC470849
0.8667	High Similarity	NPC470848
0.8661	High Similarity	NPC1075
0.8661	High Similarity	NPC294902
0.8661	High Similarity	NPC1786
0.8655	High Similarity	NPC141791
0.8655	High Similarity	NPC263386
0.8618	High Similarity	NPC197832
0.8618	High Similarity	NPC132921
0.8607	High Similarity	NPC285345
0.8595	High Similarity	NPC70752
0.8548	High Similarity	NPC251407
0.8548	High Similarity	NPC168653
0.8548	High Similarity	NPC475695
0.8537	High Similarity	NPC246704
0.8492	Intermediate Similarity	NPC477300
0.8482	Intermediate Similarity	NPC52087
0.8468	Intermediate Similarity	NPC289459
0.8462	Intermediate Similarity	NPC264558
0.8462	Intermediate Similarity	NPC148969
0.8455	Intermediate Similarity	NPC212541
0.8443	Intermediate Similarity	NPC147654
0.8425	Intermediate Similarity	NPC285361
0.8425	Intermediate Similarity	NPC217052
0.8425	Intermediate Similarity	NPC237506
0.8425	Intermediate Similarity	NPC329344
0.8425	Intermediate Similarity	NPC32626
0.8417	Intermediate Similarity	NPC86198
0.8413	Intermediate Similarity	NPC46192
0.84	Intermediate Similarity	NPC213552
0.84	Intermediate Similarity	NPC120225
0.839	Intermediate Similarity	NPC294941
0.8387	Intermediate Similarity	NPC288945
0.8387	Intermediate Similarity	NPC20443
0.8387	Intermediate Similarity	NPC146886
0.8387	Intermediate Similarity	NPC60517
0.8385	Intermediate Similarity	NPC311742
0.8347	Intermediate Similarity	NPC70084
0.8347	Intermediate Similarity	NPC470215
0.8347	Intermediate Similarity	NPC470214
0.8347	Intermediate Similarity	NPC109371
0.8346	Intermediate Similarity	NPC64111
0.8346	Intermediate Similarity	NPC208536
0.8333	Intermediate Similarity	NPC610
0.8333	Intermediate Similarity	NPC175799
0.8333	Intermediate Similarity	NPC200988
0.8333	Intermediate Similarity	NPC145023
0.832	Intermediate Similarity	NPC58279
0.832	Intermediate Similarity	NPC300326
0.8319	Intermediate Similarity	NPC79672
0.8308	Intermediate Similarity	NPC106406
0.8306	Intermediate Similarity	NPC474275
0.8306	Intermediate Similarity	NPC106659
0.8306	Intermediate Similarity	NPC229084
0.8306	Intermediate Similarity	NPC18984
0.8306	Intermediate Similarity	NPC160900
0.8306	Intermediate Similarity	NPC224208
0.8304	Intermediate Similarity	NPC94343
0.8293	Intermediate Similarity	NPC177291
0.8293	Intermediate Similarity	NPC194416
0.8268	Intermediate Similarity	NPC110313
0.8268	Intermediate Similarity	NPC167463
0.8268	Intermediate Similarity	NPC109275
0.8264	Intermediate Similarity	NPC124916
0.823	Intermediate Similarity	NPC304638
0.8226	Intermediate Similarity	NPC286573
0.822	Intermediate Similarity	NPC51698
0.8214	Intermediate Similarity	NPC253746
0.8211	Intermediate Similarity	NPC269843
0.8211	Intermediate Similarity	NPC14007
0.8211	Intermediate Similarity	NPC158949
0.8211	Intermediate Similarity	NPC60962
0.8211	Intermediate Similarity	NPC224814
0.8211	Intermediate Similarity	NPC189844
0.8211	Intermediate Similarity	NPC109083
0.8205	Intermediate Similarity	NPC222084
0.8203	Intermediate Similarity	NPC48315
0.8203	Intermediate Similarity	NPC83062
0.8197	Intermediate Similarity	NPC37858
0.8189	Intermediate Similarity	NPC476873
0.8182	Intermediate Similarity	NPC39793
0.8175	Intermediate Similarity	NPC280767
0.8174	Intermediate Similarity	NPC19149
0.8168	Intermediate Similarity	NPC92830
0.8125	Intermediate Similarity	NPC478215
0.8125	Intermediate Similarity	NPC232880
0.8125	Intermediate Similarity	NPC171843
0.812	Intermediate Similarity	NPC233731
0.812	Intermediate Similarity	NPC246358
0.812	Intermediate Similarity	NPC7097
0.812	Intermediate Similarity	NPC36108
0.8106	Intermediate Similarity	NPC477301
0.8092	Intermediate Similarity	NPC475468
0.8065	Intermediate Similarity	NPC307253
0.8062	Intermediate Similarity	NPC30174
0.8062	Intermediate Similarity	NPC229784
0.8062	Intermediate Similarity	NPC477294
0.8062	Intermediate Similarity	NPC226855
0.8062	Intermediate Similarity	NPC477293
0.806	Intermediate Similarity	NPC220942
0.8053	Intermediate Similarity	NPC223393
0.8047	Intermediate Similarity	NPC158654
0.8045	Intermediate Similarity	NPC470572
0.8033	Intermediate Similarity	NPC278652
0.803	Intermediate Similarity	NPC471110
0.803	Intermediate Similarity	NPC135127
0.803	Intermediate Similarity	NPC111635
0.803	Intermediate Similarity	NPC474895
0.8029	Intermediate Similarity	NPC183824
0.8018	Intermediate Similarity	NPC107522
0.8016	Intermediate Similarity	NPC238810
0.8015	Intermediate Similarity	NPC473285
0.8	Intermediate Similarity	NPC193484
0.8	Intermediate Similarity	NPC310373
0.8	Intermediate Similarity	NPC472271
0.8	Intermediate Similarity	NPC134969
0.8	Intermediate Similarity	NPC109637
0.7985	Intermediate Similarity	NPC20511
0.7985	Intermediate Similarity	NPC474886
0.7985	Intermediate Similarity	NPC62907
0.7985	Intermediate Similarity	NPC67349
0.7985	Intermediate Similarity	NPC95162
0.7985	Intermediate Similarity	NPC139548
0.7985	Intermediate Similarity	NPC279676
0.7985	Intermediate Similarity	NPC148835
0.7985	Intermediate Similarity	NPC76336
0.7985	Intermediate Similarity	NPC52086
0.7983	Intermediate Similarity	NPC173746
0.7983	Intermediate Similarity	NPC257124
0.7983	Intermediate Similarity	NPC139617
0.7983	Intermediate Similarity	NPC78918
0.7983	Intermediate Similarity	NPC156840
0.7983	Intermediate Similarity	NPC8547
0.7983	Intermediate Similarity	NPC297657
0.797	Intermediate Similarity	NPC476870
0.7969	Intermediate Similarity	NPC84076
0.7969	Intermediate Similarity	NPC90128
0.7969	Intermediate Similarity	NPC276014
0.7969	Intermediate Similarity	NPC303680
0.7967	Intermediate Similarity	NPC277460
0.7967	Intermediate Similarity	NPC205502
0.7966	Intermediate Similarity	NPC79543
0.7965	Intermediate Similarity	NPC131587
0.7956	Intermediate Similarity	NPC285550
0.7955	Intermediate Similarity	NPC277021
0.7955	Intermediate Similarity	NPC155209
0.7955	Intermediate Similarity	NPC157478
0.7955	Intermediate Similarity	NPC168799
0.7955	Intermediate Similarity	NPC295406
0.7955	Intermediate Similarity	NPC200422
0.7955	Intermediate Similarity	NPC289572
0.7955	Intermediate Similarity	NPC254398
0.7953	Intermediate Similarity	NPC469568
0.7949	Intermediate Similarity	NPC260952
0.7939	Intermediate Similarity	NPC318799
0.7939	Intermediate Similarity	NPC198388
0.7939	Intermediate Similarity	NPC73738
0.7939	Intermediate Similarity	NPC219677
0.7937	Intermediate Similarity	NPC114298
0.7931	Intermediate Similarity	NPC288760
0.7926	Intermediate Similarity	NPC13067
0.7923	Intermediate Similarity	NPC241354
0.7923	Intermediate Similarity	NPC94810
0.7923	Intermediate Similarity	NPC304622
0.792	Intermediate Similarity	NPC98305
0.791	Intermediate Similarity	NPC157554
0.791	Intermediate Similarity	NPC309031
0.791	Intermediate Similarity	NPC82271
0.791	Intermediate Similarity	NPC90431
0.791	Intermediate Similarity	NPC126682
0.7907	Intermediate Similarity	NPC123722
0.7907	Intermediate Similarity	NPC5018
0.7907	Intermediate Similarity	NPC281020

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC241634 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	180
0.1-0.2	792
0.2-0.3	1614
0.3-0.4	2747
0.4-0.5	1993
0.5-0.6	1255
0.6-0.7	513
0.7-0.8	66
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
0.8306	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7983	Intermediate Similarity	NPD228	Approved
0.782	Intermediate Similarity	NPD230	Phase 1
0.7742	Intermediate Similarity	NPD5536	Phase 2
0.7667	Intermediate Similarity	NPD3022	Approved
0.7667	Intermediate Similarity	NPD3021	Approved
0.7664	Intermediate Similarity	NPD7266	Discontinued
0.7647	Intermediate Similarity	NPD1358	Approved
0.7634	Intermediate Similarity	NPD9494	Approved
0.7556	Intermediate Similarity	NPD447	Suspended
0.752	Intermediate Similarity	NPD9493	Approved
0.75	Intermediate Similarity	NPD8166	Discontinued
0.7447	Intermediate Similarity	NPD6190	Approved
0.7442	Intermediate Similarity	NPD422	Phase 1
0.7417	Intermediate Similarity	NPD3134	Approved
0.7402	Intermediate Similarity	NPD9545	Approved
0.7385	Intermediate Similarity	NPD9269	Phase 2
0.7357	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7353	Intermediate Similarity	NPD825	Approved
0.7353	Intermediate Similarity	NPD826	Approved
0.7343	Intermediate Similarity	NPD1511	Approved
0.7338	Intermediate Similarity	NPD2935	Discontinued
0.7299	Intermediate Similarity	NPD555	Phase 2
0.7293	Intermediate Similarity	NPD257	Approved
0.7293	Intermediate Similarity	NPD258	Approved
0.7287	Intermediate Similarity	NPD4626	Approved
0.7279	Intermediate Similarity	NPD259	Phase 1
0.726	Intermediate Similarity	NPD1653	Approved
0.7259	Intermediate Similarity	NPD3027	Phase 3
0.7252	Intermediate Similarity	NPD9717	Approved
0.7241	Intermediate Similarity	NPD1512	Approved
0.7231	Intermediate Similarity	NPD3496	Discontinued
0.7226	Intermediate Similarity	NPD4060	Phase 1
0.7226	Intermediate Similarity	NPD943	Approved
0.7218	Intermediate Similarity	NPD1203	Approved
0.7209	Intermediate Similarity	NPD1357	Approved
0.7185	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1242	Phase 1
0.7143	Intermediate Similarity	NPD5283	Phase 1
0.7133	Intermediate Similarity	NPD2801	Approved
0.7132	Intermediate Similarity	NPD7095	Approved
0.7117	Intermediate Similarity	NPD111	Approved
0.7111	Intermediate Similarity	NPD9569	Approved
0.7111	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7103	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD1613	Approved
0.7101	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD3455	Phase 2
0.7092	Intermediate Similarity	NPD9570	Approved
0.708	Intermediate Similarity	NPD411	Approved
0.7077	Intermediate Similarity	NPD9268	Approved
0.7077	Intermediate Similarity	NPD5691	Approved
0.7067	Intermediate Similarity	NPD1934	Approved
0.7063	Intermediate Similarity	NPD9379	Approved
0.7063	Intermediate Similarity	NPD9377	Approved
0.7049	Intermediate Similarity	NPD9697	Approved
0.7045	Intermediate Similarity	NPD1535	Discovery
0.704	Intermediate Similarity	NPD9280	Clinical (unspecified phase)
0.7023	Intermediate Similarity	NPD1778	Approved
0.702	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7016	Intermediate Similarity	NPD9266	Approved
0.7016	Intermediate Similarity	NPD74	Approved
0.7015	Intermediate Similarity	NPD3225	Approved
0.7015	Intermediate Similarity	NPD1283	Approved
0.7009	Intermediate Similarity	NPD2933	Approved
0.7009	Intermediate Similarity	NPD9296	Approved
0.7009	Intermediate Similarity	NPD2934	Approved
0.6992	Remote Similarity	NPD1481	Phase 2
0.6991	Remote Similarity	NPD1282	Approved
0.6974	Remote Similarity	NPD3817	Phase 2
0.697	Remote Similarity	NPD3847	Discontinued
0.6963	Remote Similarity	NPD2797	Approved
0.6949	Remote Similarity	NPD2859	Approved
0.6949	Remote Similarity	NPD2860	Approved
0.6935	Remote Similarity	NPD9265	Clinical (unspecified phase)
0.6935	Remote Similarity	NPD9267	Approved
0.6935	Remote Similarity	NPD9263	Approved
0.6935	Remote Similarity	NPD290	Approved
0.6935	Remote Similarity	NPD9264	Approved
0.6929	Remote Similarity	NPD274	Approved
0.6929	Remote Similarity	NPD275	Approved
0.6929	Remote Similarity	NPD1933	Approved
0.6929	Remote Similarity	NPD5535	Approved
0.6928	Remote Similarity	NPD3882	Suspended
0.6917	Remote Similarity	NPD3020	Approved
0.6906	Remote Similarity	NPD6233	Phase 2
0.6901	Remote Similarity	NPD651	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD4110	Phase 3
0.6897	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6884	Remote Similarity	NPD9537	Phase 1
0.6884	Remote Similarity	NPD9536	Phase 1
0.688	Remote Similarity	NPD2684	Approved
0.6879	Remote Similarity	NPD6653	Approved
0.6875	Remote Similarity	NPD1241	Discontinued
0.687	Remote Similarity	NPD1894	Discontinued
0.6866	Remote Similarity	NPD1608	Approved
0.6864	Remote Similarity	NPD1432	Clinical (unspecified phase)
0.6861	Remote Similarity	NPD5736	Approved
0.6857	Remote Similarity	NPD1558	Phase 1
0.6855	Remote Similarity	NPD968	Approved
0.6853	Remote Similarity	NPD1551	Phase 2
0.6846	Remote Similarity	NPD694	Clinical (unspecified phase)
0.6838	Remote Similarity	NPD1164	Approved
0.6838	Remote Similarity	NPD987	Approved
0.6835	Remote Similarity	NPD3145	Approved
0.6835	Remote Similarity	NPD3268	Approved
0.6835	Remote Similarity	NPD6798	Discontinued
0.6835	Remote Similarity	NPD3764	Approved
0.6835	Remote Similarity	NPD3144	Approved
0.6818	Remote Similarity	NPD5585	Approved
0.6818	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6815	Remote Similarity	NPD2982	Phase 2
0.6815	Remote Similarity	NPD2983	Phase 2
0.6809	Remote Similarity	NPD6355	Discontinued
0.6809	Remote Similarity	NPD4340	Discontinued
0.6809	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6807	Remote Similarity	NPD844	Approved
0.6803	Remote Similarity	NPD291	Approved
0.6797	Remote Similarity	NPD7843	Approved
0.6791	Remote Similarity	NPD1281	Approved
0.6788	Remote Similarity	NPD5647	Approved
0.6786	Remote Similarity	NPD2674	Phase 3
0.6786	Remote Similarity	NPD4062	Phase 3
0.6783	Remote Similarity	NPD2799	Discontinued
0.6783	Remote Similarity	NPD1510	Phase 2
0.6781	Remote Similarity	NPD4628	Phase 3
0.6781	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6769	Remote Similarity	NPD6671	Approved
0.6769	Remote Similarity	NPD7157	Approved
0.6767	Remote Similarity	NPD9381	Approved
0.6767	Remote Similarity	NPD9384	Approved
0.6757	Remote Similarity	NPD4357	Discontinued
0.675	Remote Similarity	NPD288	Approved
0.6742	Remote Similarity	NPD1548	Phase 1
0.6741	Remote Similarity	NPD2981	Phase 2
0.6738	Remote Similarity	NPD1240	Approved
0.6738	Remote Similarity	NPD3620	Phase 2
0.6738	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.6721	Remote Similarity	NPD289	Clinical (unspecified phase)
0.6719	Remote Similarity	NPD969	Suspended
0.6718	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6714	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6714	Remote Similarity	NPD2313	Discontinued
0.6712	Remote Similarity	NPD1652	Phase 2
0.6709	Remote Similarity	NPD6232	Discontinued
0.6708	Remote Similarity	NPD7054	Approved
0.6692	Remote Similarity	NPD9281	Approved
0.6692	Remote Similarity	NPD690	Clinical (unspecified phase)
0.6691	Remote Similarity	NPD1008	Clinical (unspecified phase)
0.6691	Remote Similarity	NPD6832	Phase 2
0.6691	Remote Similarity	NPD9622	Approved
0.6691	Remote Similarity	NPD3600	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD846	Approved
0.6667	Remote Similarity	NPD520	Approved
0.6667	Remote Similarity	NPD7472	Approved
0.6667	Remote Similarity	NPD6663	Approved
0.6667	Remote Similarity	NPD940	Approved
0.6667	Remote Similarity	NPD3750	Approved
0.6667	Remote Similarity	NPD7033	Discontinued
0.6667	Remote Similarity	NPD1019	Discontinued
0.6667	Remote Similarity	NPD4308	Phase 3
0.6667	Remote Similarity	NPD3705	Approved
0.6646	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6646	Remote Similarity	NPD3818	Discontinued
0.6645	Remote Similarity	NPD3111	Phase 1
0.6644	Remote Similarity	NPD6799	Approved
0.6643	Remote Similarity	NPD2653	Approved
0.6643	Remote Similarity	NPD1607	Approved
0.6642	Remote Similarity	NPD17	Approved
0.6642	Remote Similarity	NPD9634	Clinical (unspecified phase)
0.6641	Remote Similarity	NPD255	Approved
0.6641	Remote Similarity	NPD4198	Discontinued
0.6641	Remote Similarity	NPD256	Approved
0.6626	Remote Similarity	NPD6797	Phase 2
0.6625	Remote Similarity	NPD6166	Phase 2
0.6625	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6625	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6624	Remote Similarity	NPD6234	Discontinued
0.662	Remote Similarity	NPD4140	Approved
0.6619	Remote Similarity	NPD3018	Phase 2
0.6618	Remote Similarity	NPD2337	Clinical (unspecified phase)
0.6613	Remote Similarity	NPD9261	Approved
0.66	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.66	Remote Similarity	NPD1578	Phase 2
0.6594	Remote Similarity	NPD3053	Approved
0.6594	Remote Similarity	NPD3266	Approved
0.6594	Remote Similarity	NPD3267	Approved
0.6594	Remote Similarity	NPD3055	Approved
0.6585	Remote Similarity	NPD7685	Pre-registration
0.6585	Remote Similarity	NPD7251	Discontinued
0.6584	Remote Similarity	NPD7473	Discontinued
0.6581	Remote Similarity	NPD1465	Phase 2
0.6579	Remote Similarity	NPD3687	Approved
0.6579	Remote Similarity	NPD3686	Approved
0.6575	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6575	Remote Similarity	NPD2344	Approved
0.6575	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6575	Remote Similarity	NPD2346	Discontinued
0.6573	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6573	Remote Similarity	NPD5124	Phase 1

Structure

CID241634 OpenBabel06191716042D 22 23 0 0 0 0 0 0 0 0999 V2000 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 -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 -5.1962 0.0000 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 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 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 -5.1962 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 0.0000 -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 -2.0000 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 -6.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 9 22 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 19 2 0 0 0 0 14 21 1 0 0 0 0 15 20 2 0 0 0 0 15 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	54729711
ChEMBL	CHEMBL470046
ZINC

Physicochemical Properties

Molecular Weight:	304.06
ALogP:	-0.8026
MLogP:	2.34
XLogP:	2.077
# Rotatable Bonds:	8
Polar Surface Area:	113.29
# H-Bond Aceptor:	5
# H-Bond Donor:	3
# Rings:	2
# Heavy Atoms:	22

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