NPASS Natural Product

Natural Product: NPC326278

Natural Product ID:	NPC326278
Common Name:	Estrone-3-Glucuronide
IUPAC Name:	(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
Synonyms:
Molecular Formula:	C24H30O8
Standard InCHIKey:	FJAZVHYPASAQKM-JBAURARKSA-N
Standard InCHI:	InChI=1S/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1
Canonical SMILES:	O[C@@H]1[C@@H](O)[C@H](Oc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CCC3=O)C)O[C@@H]([C@H]1O)C(=O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota		DOI[10.1038/nbt.2488]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine	PMID[6460495]
NPO20338	Mus musculus	Species	Muridae	Eukaryota		PMID[19425150]

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT752	Individual Protein	Solute carrier organic anion transporter family member 1A1	Rattus norvegicus	Activity	=	24	%	8786566

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 NPC326278 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	280
0.1-0.2	1005
0.2-0.3	2070
0.3-0.4	3459
0.4-0.5	6239
0.5-0.6	6340
0.6-0.7	5766
0.7-0.8	5496
0.8-0.85	226
0.85-0.9	6
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9679	High Similarity	NPC327694
0.9618	High Similarity	NPC318472
0.8931	High Similarity	NPC10945
0.8903	High Similarity	NPC95990
0.858	High Similarity	NPC124828
0.858	High Similarity	NPC195972
0.8529	High Similarity	NPC186800
0.8529	High Similarity	NPC470667
0.8485	Intermediate Similarity	NPC115624
0.8438	Intermediate Similarity	NPC158635
0.8438	Intermediate Similarity	NPC229882
0.8405	Intermediate Similarity	NPC186316
0.84	Intermediate Similarity	NPC299855
0.84	Intermediate Similarity	NPC96194
0.8354	Intermediate Similarity	NPC478055
0.8354	Intermediate Similarity	NPC163635
0.8353	Intermediate Similarity	NPC298778
0.8352	Intermediate Similarity	NPC189704
0.8343	Intermediate Similarity	NPC471860
0.8343	Intermediate Similarity	NPC471859
0.8333	Intermediate Similarity	NPC178281
0.8333	Intermediate Similarity	NPC222531
0.8314	Intermediate Similarity	NPC474345
0.8314	Intermediate Similarity	NPC475244
0.8314	Intermediate Similarity	NPC68381
0.8313	Intermediate Similarity	NPC328093
0.8305	Intermediate Similarity	NPC205721
0.8305	Intermediate Similarity	NPC476067
0.8305	Intermediate Similarity	NPC475121
0.8303	Intermediate Similarity	NPC40920
0.8303	Intermediate Similarity	NPC223335
0.8294	Intermediate Similarity	NPC222455
0.8293	Intermediate Similarity	NPC38699
0.8284	Intermediate Similarity	NPC469419
0.8282	Intermediate Similarity	NPC299706
0.8282	Intermediate Similarity	NPC115466
0.8282	Intermediate Similarity	NPC245615
0.8282	Intermediate Similarity	NPC61604
0.8274	Intermediate Similarity	NPC25889
0.8272	Intermediate Similarity	NPC475379
0.8263	Intermediate Similarity	NPC100465
0.8263	Intermediate Similarity	NPC472153
0.8263	Intermediate Similarity	NPC152424
0.8263	Intermediate Similarity	NPC477627
0.8256	Intermediate Similarity	NPC199357
0.8253	Intermediate Similarity	NPC472156
0.8253	Intermediate Similarity	NPC469654
0.8232	Intermediate Similarity	NPC160882
0.8229	Intermediate Similarity	NPC475161
0.8229	Intermediate Similarity	NPC477860
0.8225	Intermediate Similarity	NPC99216
0.8225	Intermediate Similarity	NPC75944
0.8214	Intermediate Similarity	NPC278329
0.8214	Intermediate Similarity	NPC146837
0.8214	Intermediate Similarity	NPC101116
0.8214	Intermediate Similarity	NPC212099
0.8208	Intermediate Similarity	NPC473630
0.8204	Intermediate Similarity	NPC44507
0.8198	Intermediate Similarity	NPC271755
0.8198	Intermediate Similarity	NPC5029
0.8198	Intermediate Similarity	NPC76128
0.8198	Intermediate Similarity	NPC254071
0.8198	Intermediate Similarity	NPC111536
0.8198	Intermediate Similarity	NPC222665
0.8198	Intermediate Similarity	NPC30432
0.8198	Intermediate Similarity	NPC149502
0.8198	Intermediate Similarity	NPC271385
0.8193	Intermediate Similarity	NPC177742
0.8187	Intermediate Similarity	NPC191653
0.8182	Intermediate Similarity	NPC186746
0.8171	Intermediate Similarity	NPC469699
0.8171	Intermediate Similarity	NPC137813
0.8167	Intermediate Similarity	NPC475299
0.8166	Intermediate Similarity	NPC475779
0.8166	Intermediate Similarity	NPC223006
0.8166	Intermediate Similarity	NPC134047
0.8166	Intermediate Similarity	NPC116759
0.8166	Intermediate Similarity	NPC14294
0.8166	Intermediate Similarity	NPC74371
0.8166	Intermediate Similarity	NPC272750
0.8166	Intermediate Similarity	NPC120677
0.8166	Intermediate Similarity	NPC173729
0.8161	Intermediate Similarity	NPC475233
0.8161	Intermediate Similarity	NPC475054
0.8161	Intermediate Similarity	NPC475246
0.8156	Intermediate Similarity	NPC230670
0.8156	Intermediate Similarity	NPC71385
0.8156	Intermediate Similarity	NPC314672
0.8144	Intermediate Similarity	NPC68619
0.8144	Intermediate Similarity	NPC279732
0.814	Intermediate Similarity	NPC52598
0.814	Intermediate Similarity	NPC265214
0.8133	Intermediate Similarity	NPC283480
0.8133	Intermediate Similarity	NPC148323
0.8129	Intermediate Similarity	NPC298847
0.8125	Intermediate Similarity	NPC170203
0.8121	Intermediate Similarity	NPC185103
0.8114	Intermediate Similarity	NPC47191
0.8111	Intermediate Similarity	NPC112708
0.8107	Intermediate Similarity	NPC216752
0.8107	Intermediate Similarity	NPC27942
0.8107	Intermediate Similarity	NPC471850
0.8107	Intermediate Similarity	NPC144557
0.8103	Intermediate Similarity	NPC199533
0.8103	Intermediate Similarity	NPC470454
0.8103	Intermediate Similarity	NPC3718
0.8103	Intermediate Similarity	NPC146803
0.8095	Intermediate Similarity	NPC119910
0.8095	Intermediate Similarity	NPC130489
0.8095	Intermediate Similarity	NPC208676
0.8095	Intermediate Similarity	NPC207978
0.8092	Intermediate Similarity	NPC471920
0.8092	Intermediate Similarity	NPC312006
0.8092	Intermediate Similarity	NPC129930
0.8092	Intermediate Similarity	NPC20114
0.8092	Intermediate Similarity	NPC471921
0.8092	Intermediate Similarity	NPC292712
0.8092	Intermediate Similarity	NPC148185
0.8092	Intermediate Similarity	NPC471922
0.8092	Intermediate Similarity	NPC175107
0.8092	Intermediate Similarity	NPC114550
0.8092	Intermediate Similarity	NPC190003
0.8092	Intermediate Similarity	NPC474075
0.8084	Intermediate Similarity	NPC208651
0.8084	Intermediate Similarity	NPC206641
0.8081	Intermediate Similarity	NPC473202
0.8081	Intermediate Similarity	NPC259905
0.8081	Intermediate Similarity	NPC67424
0.8079	Intermediate Similarity	NPC473776
0.8079	Intermediate Similarity	NPC293227
0.8079	Intermediate Similarity	NPC473631
0.8079	Intermediate Similarity	NPC475662
0.8079	Intermediate Similarity	NPC473205
0.8079	Intermediate Similarity	NPC473717
0.8077	Intermediate Similarity	NPC470195
0.8077	Intermediate Similarity	NPC470200
0.8077	Intermediate Similarity	NPC470193
0.8077	Intermediate Similarity	NPC316274
0.8077	Intermediate Similarity	NPC470197
0.8077	Intermediate Similarity	NPC470196
0.8077	Intermediate Similarity	NPC282474
0.8077	Intermediate Similarity	NPC470198
0.8077	Intermediate Similarity	NPC470194
0.8072	Intermediate Similarity	NPC10205
0.8072	Intermediate Similarity	NPC174599
0.8072	Intermediate Similarity	NPC192219
0.8072	Intermediate Similarity	NPC82190
0.807	Intermediate Similarity	NPC178851
0.807	Intermediate Similarity	NPC472150
0.807	Intermediate Similarity	NPC306475
0.8068	Intermediate Similarity	NPC153578
0.8068	Intermediate Similarity	NPC254588
0.8068	Intermediate Similarity	NPC299149
0.8068	Intermediate Similarity	NPC277710
0.8068	Intermediate Similarity	NPC114257
0.8068	Intermediate Similarity	NPC244903
0.8066	Intermediate Similarity	NPC473711
0.8065	Intermediate Similarity	NPC471029
0.8065	Intermediate Similarity	NPC34456
0.8061	Intermediate Similarity	NPC245948
0.8061	Intermediate Similarity	NPC44730
0.8059	Intermediate Similarity	NPC100420
0.8059	Intermediate Similarity	NPC214279
0.8059	Intermediate Similarity	NPC278419
0.8059	Intermediate Similarity	NPC120012
0.8059	Intermediate Similarity	NPC471861
0.8059	Intermediate Similarity	NPC179198
0.8059	Intermediate Similarity	NPC66087
0.8059	Intermediate Similarity	NPC17432
0.8057	Intermediate Similarity	NPC475613
0.8057	Intermediate Similarity	NPC46958
0.8057	Intermediate Similarity	NPC472380
0.8057	Intermediate Similarity	NPC472382
0.8057	Intermediate Similarity	NPC472384
0.8049	Intermediate Similarity	NPC119252
0.8049	Intermediate Similarity	NPC77310
0.8049	Intermediate Similarity	NPC261659
0.8047	Intermediate Similarity	NPC471858
0.8047	Intermediate Similarity	NPC159579
0.8047	Intermediate Similarity	NPC85707
0.8047	Intermediate Similarity	NPC259957
0.8047	Intermediate Similarity	NPC282169
0.8047	Intermediate Similarity	NPC224530
0.8047	Intermediate Similarity	NPC48093
0.8047	Intermediate Similarity	NPC216496
0.8047	Intermediate Similarity	NPC129217
0.8046	Intermediate Similarity	NPC472054
0.8046	Intermediate Similarity	NPC474568
0.8046	Intermediate Similarity	NPC98776
0.8046	Intermediate Similarity	NPC85368
0.8046	Intermediate Similarity	NPC316539
0.8046	Intermediate Similarity	NPC4390
0.8046	Intermediate Similarity	NPC203751
0.8045	Intermediate Similarity	NPC105591
0.8036	Intermediate Similarity	NPC43761
0.8036	Intermediate Similarity	NPC179914
0.8035	Intermediate Similarity	NPC20505
0.8035	Intermediate Similarity	NPC265563
0.8035	Intermediate Similarity	NPC244776
0.8035	Intermediate Similarity	NPC116864

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC326278 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	291
0.1-0.2	801
0.2-0.3	1607
0.3-0.4	2508
0.4-0.5	2018
0.5-0.6	1261
0.6-0.7	488
0.7-0.8	178
0.8-0.85	9
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8274	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.8155	Intermediate Similarity	NPD7199	Phase 2
0.8107	Intermediate Similarity	NPD3787	Discontinued
0.8061	Intermediate Similarity	NPD37	Approved
0.8045	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8024	Intermediate Similarity	NPD4965	Approved
0.8024	Intermediate Similarity	NPD4967	Phase 2
0.8024	Intermediate Similarity	NPD4966	Approved
0.8023	Intermediate Similarity	NPD7228	Approved
0.7963	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7955	Intermediate Similarity	NPD8312	Approved
0.7955	Intermediate Similarity	NPD8313	Approved
0.7929	Intermediate Similarity	NPD6234	Discontinued
0.7904	Intermediate Similarity	NPD8455	Phase 2
0.7898	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7874	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7865	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7862	Intermediate Similarity	NPD5762	Approved
0.7862	Intermediate Similarity	NPD5763	Approved
0.7841	Intermediate Similarity	NPD7240	Approved
0.7836	Intermediate Similarity	NPD8127	Discontinued
0.7821	Intermediate Similarity	NPD4140	Approved
0.7816	Intermediate Similarity	NPD3751	Discontinued
0.7805	Intermediate Similarity	NPD6273	Approved
0.7784	Intermediate Similarity	NPD6797	Phase 2
0.7771	Intermediate Similarity	NPD6355	Discontinued
0.7765	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7756	Intermediate Similarity	NPD8032	Phase 2
0.774	Intermediate Similarity	NPD7251	Discontinued
0.7716	Intermediate Similarity	NPD4628	Phase 3
0.7697	Intermediate Similarity	NPD7808	Phase 3
0.7692	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7661	Intermediate Similarity	NPD7075	Discontinued
0.7654	Intermediate Similarity	NPD6674	Discontinued
0.7643	Intermediate Similarity	NPD6233	Phase 2
0.764	Intermediate Similarity	NPD6559	Discontinued
0.764	Intermediate Similarity	NPD7685	Pre-registration
0.7628	Intermediate Similarity	NPD7095	Approved
0.7627	Intermediate Similarity	NPD7074	Phase 3
0.7624	Intermediate Similarity	NPD8434	Phase 2
0.7619	Intermediate Similarity	NPD7435	Discontinued
0.7619	Intermediate Similarity	NPD6599	Discontinued
0.7614	Intermediate Similarity	NPD3818	Discontinued
0.7614	Intermediate Similarity	NPD7799	Discontinued
0.7588	Intermediate Similarity	NPD7819	Suspended
0.758	Intermediate Similarity	NPD6798	Discontinued
0.7571	Intermediate Similarity	NPD7054	Approved
0.7562	Intermediate Similarity	NPD7097	Phase 1
0.7547	Intermediate Similarity	NPD5735	Approved
0.7544	Intermediate Similarity	NPD3817	Phase 2
0.7529	Intermediate Similarity	NPD6801	Discontinued
0.7528	Intermediate Similarity	NPD7472	Approved
0.75	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD4110	Phase 3
0.75	Intermediate Similarity	NPD6166	Phase 2
0.7484	Intermediate Similarity	NPD4060	Phase 1
0.7472	Intermediate Similarity	NPD5844	Phase 1
0.747	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.746	Intermediate Similarity	NPD6780	Approved
0.746	Intermediate Similarity	NPD6779	Approved
0.746	Intermediate Similarity	NPD6782	Approved
0.746	Intermediate Similarity	NPD6777	Approved
0.746	Intermediate Similarity	NPD6776	Approved
0.746	Intermediate Similarity	NPD6781	Approved
0.746	Intermediate Similarity	NPD6778	Approved
0.7456	Intermediate Similarity	NPD7458	Discontinued
0.7442	Intermediate Similarity	NPD5402	Approved
0.7436	Intermediate Similarity	NPD5647	Approved
0.7414	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7412	Intermediate Similarity	NPD7028	Phase 2
0.7407	Intermediate Similarity	NPD7033	Discontinued
0.7399	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7386	Intermediate Similarity	NPD7315	Approved
0.7385	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7385	Intermediate Similarity	NPD7874	Approved
0.7365	Intermediate Similarity	NPD6799	Approved
0.736	Intermediate Similarity	NPD7473	Discontinued
0.7353	Intermediate Similarity	NPD3226	Approved
0.7351	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7349	Intermediate Similarity	NPD6190	Approved
0.733	Intermediate Similarity	NPD6959	Discontinued
0.7312	Intermediate Similarity	NPD6663	Approved
0.731	Intermediate Similarity	NPD4380	Phase 2
0.7306	Intermediate Similarity	NPD8320	Phase 1
0.7306	Intermediate Similarity	NPD8319	Approved
0.7293	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD1608	Approved
0.7288	Intermediate Similarity	NPD7229	Phase 3
0.7288	Intermediate Similarity	NPD6232	Discontinued
0.7284	Intermediate Similarity	NPD6653	Approved
0.7283	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD5736	Approved
0.7273	Intermediate Similarity	NPD5494	Approved
0.7273	Intermediate Similarity	NPD4534	Discontinued
0.7273	Intermediate Similarity	NPD5958	Discontinued
0.7267	Intermediate Similarity	NPD7411	Suspended
0.7259	Intermediate Similarity	NPD7783	Phase 2
0.7259	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD6099	Approved
0.7256	Intermediate Similarity	NPD2438	Suspended
0.7256	Intermediate Similarity	NPD6100	Approved
0.7254	Intermediate Similarity	NPD7698	Approved
0.7254	Intermediate Similarity	NPD7696	Phase 3
0.7254	Intermediate Similarity	NPD7697	Approved
0.7253	Intermediate Similarity	NPD6765	Approved
0.7253	Intermediate Similarity	NPD6764	Approved
0.7244	Intermediate Similarity	NPD5327	Phase 3
0.7243	Intermediate Similarity	NPD8150	Discontinued
0.7241	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD5403	Approved
0.7235	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD1934	Approved
0.7219	Intermediate Similarity	NPD5401	Approved
0.7216	Intermediate Similarity	NPD7870	Phase 2
0.7216	Intermediate Similarity	NPD7871	Phase 2
0.7212	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7212	Intermediate Similarity	NPD7266	Discontinued
0.7212	Intermediate Similarity	NPD2346	Discontinued
0.7212	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7212	Intermediate Similarity	NPD6002	Phase 3
0.7212	Intermediate Similarity	NPD6005	Phase 3
0.7212	Intermediate Similarity	NPD6004	Phase 3
0.7211	Intermediate Similarity	NPD2975	Approved
0.7211	Intermediate Similarity	NPD2974	Approved
0.7211	Intermediate Similarity	NPD2973	Approved
0.7206	Intermediate Similarity	NPD5619	Clinical (unspecified phase)
0.7205	Intermediate Similarity	NPD4062	Phase 3
0.7202	Intermediate Similarity	NPD7236	Approved
0.72	Intermediate Similarity	NPD3882	Suspended
0.7196	Intermediate Similarity	NPD6535	Approved
0.7196	Intermediate Similarity	NPD6534	Approved
0.7194	Intermediate Similarity	NPD7701	Phase 2
0.7188	Intermediate Similarity	NPD4580	Approved
0.7184	Intermediate Similarity	NPD5761	Phase 2
0.7184	Intermediate Similarity	NPD5760	Phase 2
0.7172	Intermediate Similarity	NPD7801	Approved
0.7165	Intermediate Similarity	NPD7680	Approved
0.716	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD7966	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD3620	Phase 2
0.7157	Intermediate Similarity	NPD8151	Discontinued
0.7151	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.715	Intermediate Similarity	NPD2493	Approved
0.715	Intermediate Similarity	NPD2494	Approved
0.7143	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7128	Intermediate Similarity	NPD2488	Approved
0.7128	Intermediate Similarity	NPD4583	Approved
0.7128	Intermediate Similarity	NPD2490	Approved
0.7128	Intermediate Similarity	NPD4582	Approved
0.7126	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7118	Intermediate Similarity	NPD2532	Approved
0.7118	Intermediate Similarity	NPD2533	Approved
0.7118	Intermediate Similarity	NPD2534	Approved
0.7118	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7118	Intermediate Similarity	NPD7446	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD6784	Approved
0.7097	Intermediate Similarity	NPD6785	Approved
0.7097	Intermediate Similarity	NPD17	Approved
0.7097	Intermediate Similarity	NPD3019	Approved
0.7093	Intermediate Similarity	NPD7239	Suspended
0.7089	Intermediate Similarity	NPD1283	Approved
0.7083	Intermediate Similarity	NPD8166	Discontinued
0.7083	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD7700	Phase 2
0.7083	Intermediate Similarity	NPD7699	Phase 2
0.7081	Intermediate Similarity	NPD2971	Approved
0.7081	Intermediate Similarity	NPD2968	Approved
0.7077	Intermediate Similarity	NPD4004	Approved
0.7077	Intermediate Similarity	NPD4002	Approved
0.7073	Intermediate Similarity	NPD6353	Approved
0.7063	Intermediate Similarity	NPD2861	Phase 2
0.7062	Intermediate Similarity	NPD3452	Approved
0.7062	Intermediate Similarity	NPD3749	Approved
0.7062	Intermediate Similarity	NPD3450	Approved
0.7055	Intermediate Similarity	NPD2979	Phase 3
0.7044	Intermediate Similarity	NPD3094	Phase 2
0.7043	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7026	Intermediate Similarity	NPD6823	Phase 2
0.7024	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7017	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD1091	Approved
0.7	Intermediate Similarity	NPD5058	Phase 3
0.6994	Remote Similarity	NPD1653	Approved
0.6989	Remote Similarity	NPD1465	Phase 2
0.6989	Remote Similarity	NPD2801	Approved
0.6988	Remote Similarity	NPD2799	Discontinued
0.6987	Remote Similarity	NPD2932	Approved
0.6987	Remote Similarity	NPD1778	Approved
0.6973	Remote Similarity	NPD8368	Discontinued
0.6971	Remote Similarity	NPD6677	Suspended
0.6964	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6952	Remote Similarity	NPD8407	Phase 2
0.6943	Remote Similarity	NPD3023	Approved
0.6943	Remote Similarity	NPD3026	Approved
0.6923	Remote Similarity	NPD3025	Approved

Structure

CID326278 OpenBabel06191716182D 32 36 0 0 1 0 0 0 0 0999 V2000 -0.8784 0.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3904 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3903 2.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5426 -0.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5428 2.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -1.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8474 -1.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 1.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 0.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2381 1.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3906 0.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2379 2.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5429 1.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 0.9790 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6949 0.0001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8471 -0.4893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8478 -0.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5312 3.7825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0204 2.9352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5528 3.7825 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5312 2.0879 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0204 1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0636 2.9352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7139 0.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0204 4.6298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9988 2.9352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0636 4.6298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5312 0.3933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9988 1.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0852 2.9352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5528 2.0879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 12 2 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 9 24 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 14 8 1 6 0 0 0 14 15 1 0 0 0 0 15 4 1 1 0 0 0 15 16 1 0 0 0 0 16 24 1 6 0 0 0 17 24 1 0 0 0 0 17 25 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 26 1 1 0 0 0 19 21 1 0 0 0 0 19 27 1 6 0 0 0 20 23 1 0 0 0 0 20 28 1 6 0 0 0 21 22 1 1 0 0 0 21 32 1 0 0 0 0 22 29 2 0 0 0 0 22 30 1 0 0 0 0 23 31 1 1 0 0 0 23 32 1 0 0 0 0 24 1 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	115255
ChEMBL	CHEMBL1232444
ZINC

Physicochemical Properties

Molecular Weight:	446.19
ALogP:	-1.5449
MLogP:	3.22
XLogP:	3.088
# Rotatable Bonds:	8
Polar Surface Area:	133.52
# H-Bond Aceptor:	7
# H-Bond Donor:	4
# Rings:	5
# Heavy Atoms:	32

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