NPASS Natural Product

Natural Product: NPC111969

Natural Product ID:	NPC111969
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C17H14O6
Standard InCHIKey:	CIUPXTYTXDYKRQ-KRWDZBQOSA-N
Standard InCHI:	InChI=1S/C17H14O6/c1-22-13-5-10-8(2-11(13)19)6-17(10)7-23-14-4-9(18)3-12(20)15(14)16(17)21/h2-5,18-20H,6-7H2,1H3/t17-/m0/s1
Canonical SMILES:	COc1cc2c(cc1O)C[C@@]12COc2c(C1=O)c(O)cc(c2)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Reference
NPO29534	Sarcomelicope leiocarpa	Species	Rutaceae	Eukaryota			UNPD*
NPO33045	bellevalia eigii	Species	Hyacinthaceae	Eukaryota	Bulbs	Irbid, Jordan	PMID[26147490]
NPO9383	Scilla scilloides	Species	Hyacinthaceae	Eukaryota			UNPD*
NPO29499	Chionodoxa luciliae	NA	NA	NA			UNPD*
NPO29250	Coprinus comatus	Species	Agaricaceae	Eukaryota			UNPD*
NPO28718	Penicillium terrestre	Species	Aspergillaceae	Eukaryota			UNPD*
NPO29213	Bulbine narcissifolia	Species	Asphodelaceae	Eukaryota			UNPD*
NPO29396	Bidens bipinnata	Species	Asteraceae	Eukaryota			UNPD*
NPO11162	Aplidium glabrum	Species	Polyclinidae	Eukaryota			UNPD*
NPO29481	Streptomyces reticuli	Species	Streptomycetaceae	Bacteria			UNPD*
NPO18245	Coprinellus micaceus	Species	Psathyrellaceae	Eukaryota			UNPD*
NPO29278	Sicyos angulatus	Species	Cucurbitaceae	Eukaryota			UNPD*
NPO29125	Ulex europaeus	Species	Fabaceae	Eukaryota			UNPD*

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT400	Cell Line	MDA-MB-435	Homo sapiens	IC50	>	20000	nM	26147490
NPT139	Cell Line	HT-29	Homo sapiens	IC50	>	20000	nM	26147490

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 NPC111969 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	331
0.1-0.2	1259
0.2-0.3	2408
0.3-0.4	6116
0.4-0.5	7073
0.5-0.6	2386
0.6-0.7	3722
0.7-0.8	4449
0.8-0.85	2008
0.85-0.9	907
0.9-0.95	230
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.947	High Similarity	NPC260979
0.9467	High Similarity	NPC151473
0.9416	High Similarity	NPC235448
0.9408	High Similarity	NPC469550
0.9355	High Similarity	NPC36217
0.9355	High Similarity	NPC474960
0.9351	High Similarity	NPC300727
0.9351	High Similarity	NPC241904
0.9351	High Similarity	NPC472963
0.9346	High Similarity	NPC67396
0.9342	High Similarity	NPC302950
0.9342	High Similarity	NPC236637
0.9342	High Similarity	NPC219582
0.9342	High Similarity	NPC472912
0.9299	High Similarity	NPC220313
0.929	High Similarity	NPC476242
0.9286	High Similarity	NPC472907
0.9286	High Similarity	NPC274730
0.9286	High Similarity	NPC24640
0.9281	High Similarity	NPC472905
0.9281	High Similarity	NPC18727
0.9276	High Similarity	NPC31363
0.9236	High Similarity	NPC472964
0.9236	High Similarity	NPC201800
0.9231	High Similarity	NPC56085
0.9231	High Similarity	NPC14353
0.9231	High Similarity	NPC228785
0.9231	High Similarity	NPC472902
0.9226	High Similarity	NPC136674
0.9226	High Similarity	NPC180011
0.9226	High Similarity	NPC187745
0.9226	High Similarity	NPC219867
0.9226	High Similarity	NPC161960
0.9226	High Similarity	NPC304008
0.9226	High Similarity	NPC469584
0.9226	High Similarity	NPC129684
0.9226	High Similarity	NPC299520
0.9221	High Similarity	NPC470327
0.9221	High Similarity	NPC200761
0.9221	High Similarity	NPC20541
0.9221	High Similarity	NPC477503
0.9221	High Similarity	NPC45849
0.9216	High Similarity	NPC477231
0.9216	High Similarity	NPC257648
0.9216	High Similarity	NPC474993
0.9211	High Similarity	NPC338131
0.9211	High Similarity	NPC29231
0.9205	High Similarity	NPC120464
0.9205	High Similarity	NPC3036
0.9177	High Similarity	NPC7483
0.9177	High Similarity	NPC18100
0.9177	High Similarity	NPC186686
0.9177	High Similarity	NPC475985
0.9172	High Similarity	NPC32694
0.9172	High Similarity	NPC61010
0.9172	High Similarity	NPC40491
0.9172	High Similarity	NPC278052
0.9172	High Similarity	NPC472906
0.9167	High Similarity	NPC210459
0.9167	High Similarity	NPC85121
0.9167	High Similarity	NPC100123
0.9167	High Similarity	NPC329091
0.9167	High Similarity	NPC55738
0.9161	High Similarity	NPC320825
0.9161	High Similarity	NPC326037
0.9161	High Similarity	NPC255106
0.9161	High Similarity	NPC13858
0.9161	High Similarity	NPC278778
0.9161	High Similarity	NPC209614
0.9161	High Similarity	NPC291878
0.9161	High Similarity	NPC472626
0.9161	High Similarity	NPC227062
0.9161	High Similarity	NPC115853
0.9161	High Similarity	NPC470328
0.9161	High Similarity	NPC195796
0.9161	High Similarity	NPC235165
0.9161	High Similarity	NPC250922
0.9161	High Similarity	NPC35038
0.9156	High Similarity	NPC89474
0.915	High Similarity	NPC202157
0.9145	High Similarity	NPC105512
0.9145	High Similarity	NPC183950
0.9145	High Similarity	NPC52005
0.9145	High Similarity	NPC177298
0.9145	High Similarity	NPC137062
0.9145	High Similarity	NPC287101
0.9145	High Similarity	NPC48479
0.9145	High Similarity	NPC223579
0.9139	High Similarity	NPC95864
0.9128	High Similarity	NPC310340
0.9119	High Similarity	NPC293319
0.9119	High Similarity	NPC326520
0.9119	High Similarity	NPC472277
0.9119	High Similarity	NPC473286
0.9119	High Similarity	NPC475888
0.9114	High Similarity	NPC211107
0.9108	High Similarity	NPC321399
0.9108	High Similarity	NPC235018
0.9108	High Similarity	NPC45146
0.9108	High Similarity	NPC320359
0.9108	High Similarity	NPC475886
0.9108	High Similarity	NPC471973
0.9108	High Similarity	NPC200746
0.9108	High Similarity	NPC474287
0.9108	High Similarity	NPC299436
0.9108	High Similarity	NPC139036
0.9103	High Similarity	NPC472910
0.9103	High Similarity	NPC471515
0.9103	High Similarity	NPC471479
0.9103	High Similarity	NPC217677
0.9103	High Similarity	NPC67876
0.9103	High Similarity	NPC472598
0.9103	High Similarity	NPC474208
0.9103	High Similarity	NPC291508
0.9103	High Similarity	NPC474836
0.9103	High Similarity	NPC96167
0.9103	High Similarity	NPC472913
0.9103	High Similarity	NPC474055
0.9103	High Similarity	NPC223787
0.9103	High Similarity	NPC165977
0.9103	High Similarity	NPC472914
0.9103	High Similarity	NPC99597
0.9103	High Similarity	NPC156057
0.9103	High Similarity	NPC245758
0.9103	High Similarity	NPC52530
0.9103	High Similarity	NPC27337
0.9103	High Similarity	NPC48208
0.9103	High Similarity	NPC162869
0.9103	High Similarity	NPC52889
0.9103	High Similarity	NPC472911
0.9103	High Similarity	NPC210084
0.9103	High Similarity	NPC475267
0.9103	High Similarity	NPC222814
0.9097	High Similarity	NPC152951
0.9097	High Similarity	NPC57674
0.9097	High Similarity	NPC31018
0.9097	High Similarity	NPC2928
0.9097	High Similarity	NPC255807
0.9097	High Similarity	NPC117992
0.9097	High Similarity	NPC230149
0.9097	High Similarity	NPC168247
0.9091	High Similarity	NPC101996
0.9091	High Similarity	NPC471982
0.9091	High Similarity	NPC199100
0.9091	High Similarity	NPC180234
0.9091	High Similarity	NPC106976
0.9091	High Similarity	NPC120537
0.9085	High Similarity	NPC85131
0.9079	High Similarity	NPC188679
0.9079	High Similarity	NPC139364
0.9079	High Similarity	NPC254702
0.9079	High Similarity	NPC321011
0.9079	High Similarity	NPC196277
0.9079	High Similarity	NPC294852
0.9079	High Similarity	NPC203747
0.9079	High Similarity	NPC194653
0.9079	High Similarity	NPC43669
0.9079	High Similarity	NPC80710
0.9079	High Similarity	NPC272721
0.9062	High Similarity	NPC43319
0.9062	High Similarity	NPC477517
0.9062	High Similarity	NPC170245
0.9057	High Similarity	NPC236521
0.9057	High Similarity	NPC152659
0.9057	High Similarity	NPC236132
0.9057	High Similarity	NPC248638
0.9057	High Similarity	NPC474240
0.9057	High Similarity	NPC205265
0.9057	High Similarity	NPC472281
0.9051	High Similarity	NPC173137
0.9051	High Similarity	NPC474186
0.9051	High Similarity	NPC57715
0.9051	High Similarity	NPC234644
0.9051	High Similarity	NPC474351
0.9051	High Similarity	NPC475883
0.9051	High Similarity	NPC474187
0.9038	High Similarity	NPC471500
0.9038	High Similarity	NPC474638
0.9038	High Similarity	NPC142339
0.9038	High Similarity	NPC472916
0.9032	High Similarity	NPC70433
0.9032	High Similarity	NPC167091
0.9032	High Similarity	NPC33051
0.9032	High Similarity	NPC206238
0.9032	High Similarity	NPC227337
0.9032	High Similarity	NPC192083
0.9032	High Similarity	NPC213896
0.9032	High Similarity	NPC141212
0.9032	High Similarity	NPC292214
0.9032	High Similarity	NPC271779
0.9032	High Similarity	NPC298692
0.9032	High Similarity	NPC74924
0.9032	High Similarity	NPC273462
0.9032	High Similarity	NPC88645
0.9032	High Similarity	NPC49402
0.9026	High Similarity	NPC117579
0.9026	High Similarity	NPC133953
0.9026	High Similarity	NPC125062
0.9026	High Similarity	NPC200740
0.9026	High Similarity	NPC54394

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC111969 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	338
0.1-0.2	917
0.2-0.3	1648
0.3-0.4	2632
0.4-0.5	1888
0.5-0.6	1040
0.6-0.7	513
0.7-0.8	139
0.8-0.85	33
0.85-0.9	11
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9342	High Similarity	NPD1934	Approved
0.9032	High Similarity	NPD2393	Clinical (unspecified phase)
0.891	High Similarity	NPD2801	Approved
0.8816	High Similarity	NPD1511	Approved
0.8797	High Similarity	NPD3882	Suspended
0.8765	High Similarity	NPD6166	Phase 2
0.8765	High Similarity	NPD6168	Clinical (unspecified phase)
0.8765	High Similarity	NPD6167	Clinical (unspecified phase)
0.8701	High Similarity	NPD1512	Approved
0.8554	High Similarity	NPD7074	Phase 3
0.8543	High Similarity	NPD1552	Clinical (unspecified phase)
0.8543	High Similarity	NPD1550	Clinical (unspecified phase)
0.85	High Similarity	NPD3817	Phase 2
0.8494	Intermediate Similarity	NPD7054	Approved
0.8487	Intermediate Similarity	NPD1549	Phase 2
0.8447	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8443	Intermediate Similarity	NPD7472	Approved
0.8438	Intermediate Similarity	NPD1465	Phase 2
0.8438	Intermediate Similarity	NPD7819	Suspended
0.8434	Intermediate Similarity	NPD3818	Discontinued
0.8303	Intermediate Similarity	NPD6232	Discontinued
0.8293	Intermediate Similarity	NPD5494	Approved
0.8289	Intermediate Similarity	NPD1510	Phase 2
0.8284	Intermediate Similarity	NPD6797	Phase 2
0.8282	Intermediate Similarity	NPD7075	Discontinued
0.828	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8263	Intermediate Similarity	NPD7473	Discontinued
0.825	Intermediate Similarity	NPD4380	Phase 2
0.825	Intermediate Similarity	NPD6599	Discontinued
0.8247	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8242	Intermediate Similarity	NPD6959	Discontinued
0.8235	Intermediate Similarity	NPD7251	Discontinued
0.821	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8187	Intermediate Similarity	NPD7808	Phase 3
0.8187	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8171	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8166	Intermediate Similarity	NPD5844	Phase 1
0.816	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8146	Intermediate Similarity	NPD1240	Approved
0.8117	Intermediate Similarity	NPD2796	Approved
0.8101	Intermediate Similarity	NPD6799	Approved
0.8039	Intermediate Similarity	NPD1607	Approved
0.8026	Intermediate Similarity	NPD943	Approved
0.8025	Intermediate Similarity	NPD3750	Approved
0.8	Intermediate Similarity	NPD6099	Approved
0.8	Intermediate Similarity	NPD6100	Approved
0.7975	Intermediate Similarity	NPD7411	Suspended
0.7965	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7962	Intermediate Similarity	NPD2800	Approved
0.7952	Intermediate Similarity	NPD3749	Approved
0.7937	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7933	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7927	Intermediate Similarity	NPD6801	Discontinued
0.7908	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7908	Intermediate Similarity	NPD1613	Approved
0.7881	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7849	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7826	Intermediate Similarity	NPD2532	Approved
0.7826	Intermediate Similarity	NPD2534	Approved
0.7826	Intermediate Similarity	NPD2533	Approved
0.7824	Intermediate Similarity	NPD3926	Phase 2
0.7811	Intermediate Similarity	NPD7199	Phase 2
0.7799	Intermediate Similarity	NPD4628	Phase 3
0.7798	Intermediate Similarity	NPD919	Approved
0.7778	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7742	Intermediate Similarity	NPD230	Phase 1
0.7719	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7717	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7714	Intermediate Similarity	NPD6559	Discontinued
0.7707	Intermediate Similarity	NPD3748	Approved
0.7707	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7707	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7706	Intermediate Similarity	NPD1247	Approved
0.7692	Intermediate Similarity	NPD6234	Discontinued
0.7679	Intermediate Similarity	NPD7768	Phase 2
0.7658	Intermediate Similarity	NPD1551	Phase 2
0.7622	Intermediate Similarity	NPD5403	Approved
0.7622	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7619	Intermediate Similarity	NPD5402	Approved
0.7607	Intermediate Similarity	NPD5401	Approved
0.7597	Intermediate Similarity	NPD3027	Phase 3
0.7586	Intermediate Similarity	NPD3751	Discontinued
0.758	Intermediate Similarity	NPD6651	Approved
0.7578	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7548	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.753	Intermediate Similarity	NPD3226	Approved
0.7516	Intermediate Similarity	NPD1933	Approved
0.7516	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD447	Suspended
0.7514	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD2344	Approved
0.75	Intermediate Similarity	NPD37	Approved
0.75	Intermediate Similarity	NPD2346	Discontinued
0.7486	Intermediate Similarity	NPD7228	Approved
0.7471	Intermediate Similarity	NPD4965	Approved
0.7471	Intermediate Similarity	NPD4967	Phase 2
0.7471	Intermediate Similarity	NPD4966	Approved
0.7468	Intermediate Similarity	NPD9494	Approved
0.7457	Intermediate Similarity	NPD3787	Discontinued
0.7439	Intermediate Similarity	NPD7390	Discontinued
0.7439	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7438	Intermediate Similarity	NPD2935	Discontinued
0.7419	Intermediate Similarity	NPD4908	Phase 1
0.7417	Intermediate Similarity	NPD1610	Phase 2
0.7407	Intermediate Similarity	NPD1243	Approved
0.7394	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7374	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7362	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7356	Intermediate Similarity	NPD5711	Approved
0.7356	Intermediate Similarity	NPD5710	Approved
0.7348	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.732	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7317	Intermediate Similarity	NPD2309	Approved
0.7308	Intermediate Similarity	NPD8434	Phase 2
0.7305	Intermediate Similarity	NPD920	Approved
0.7303	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7289	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD2799	Discontinued
0.7263	Intermediate Similarity	NPD5953	Discontinued
0.7262	Intermediate Similarity	NPD1653	Approved
0.7261	Intermediate Similarity	NPD4625	Phase 3
0.7238	Intermediate Similarity	NPD8313	Approved
0.7238	Intermediate Similarity	NPD8312	Approved
0.7226	Intermediate Similarity	NPD1203	Approved
0.7215	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD1201	Approved
0.7186	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD1548	Phase 1
0.7151	Intermediate Similarity	NPD7286	Phase 2
0.7143	Intermediate Similarity	NPD1608	Approved
0.7128	Intermediate Similarity	NPD8151	Discontinued
0.7127	Intermediate Similarity	NPD7685	Pre-registration
0.7127	Intermediate Similarity	NPD3658	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD4060	Phase 1
0.7119	Intermediate Similarity	NPD5242	Approved
0.7118	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7118	Intermediate Similarity	NPD7458	Discontinued
0.7115	Intermediate Similarity	NPD1470	Approved
0.711	Intermediate Similarity	NPD4288	Approved
0.7108	Intermediate Similarity	NPD6190	Approved
0.7107	Intermediate Similarity	NPD2313	Discontinued
0.7107	Intermediate Similarity	NPD3268	Approved
0.7097	Intermediate Similarity	NPD4749	Approved
0.7089	Intermediate Similarity	NPD6832	Phase 2
0.7081	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7074	Intermediate Similarity	NPD4360	Phase 2
0.7074	Intermediate Similarity	NPD4363	Phase 3
0.707	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.707	Intermediate Similarity	NPD2798	Approved
0.7068	Intermediate Similarity	NPD6780	Approved
0.7068	Intermediate Similarity	NPD6779	Approved
0.7068	Intermediate Similarity	NPD6781	Approved
0.7068	Intermediate Similarity	NPD6777	Approved
0.7068	Intermediate Similarity	NPD6776	Approved
0.7068	Intermediate Similarity	NPD6778	Approved
0.7068	Intermediate Similarity	NPD6782	Approved
0.7065	Intermediate Similarity	NPD4665	Approved
0.7062	Intermediate Similarity	NPD7229	Phase 3
0.7055	Intermediate Similarity	NPD7033	Discontinued
0.7048	Intermediate Similarity	NPD8166	Discontinued
0.7048	Intermediate Similarity	NPD4110	Phase 3
0.7048	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7043	Intermediate Similarity	NPD4287	Approved
0.7041	Intermediate Similarity	NPD6273	Approved
0.7033	Intermediate Similarity	NPD7240	Approved
0.7032	Intermediate Similarity	NPD9269	Phase 2
0.7032	Intermediate Similarity	NPD9717	Approved
0.7032	Intermediate Similarity	NPD3972	Approved
0.7031	Intermediate Similarity	NPD2493	Approved
0.7031	Intermediate Similarity	NPD2494	Approved
0.7027	Intermediate Similarity	NPD8150	Discontinued
0.7019	Intermediate Similarity	NPD3620	Phase 2
0.7019	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7011	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7011	Intermediate Similarity	NPD5353	Approved
0.7006	Intermediate Similarity	NPD2797	Approved
0.7006	Intermediate Similarity	NPD8127	Discontinued
0.7005	Intermediate Similarity	NPD2488	Approved
0.7005	Intermediate Similarity	NPD2490	Approved
0.7	Intermediate Similarity	NPD6798	Discontinued
0.7	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD3764	Approved
0.6988	Remote Similarity	NPD2654	Approved
0.6983	Remote Similarity	NPD2403	Approved
0.6975	Remote Similarity	NPD6355	Discontinued
0.697	Remote Similarity	NPD1471	Phase 3
0.6968	Remote Similarity	NPD422	Phase 1
0.6959	Remote Similarity	NPD7435	Discontinued
0.6957	Remote Similarity	NPD3534	Clinical (unspecified phase)
0.6951	Remote Similarity	NPD4308	Phase 3
0.6948	Remote Similarity	NPD17	Approved
0.6947	Remote Similarity	NPD4361	Phase 2
0.6947	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD7003	Approved
0.6943	Remote Similarity	NPD3450	Approved
0.6943	Remote Similarity	NPD3452	Approved
0.694	Remote Similarity	NPD6104	Discontinued

Structure

CID111969 OpenBabel06191715462D 23 26 0 0 1 0 0 0 0 0999 V2000 -3.4641 1.0000 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 1.8966 4.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 3.1213 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 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9659 0.7412 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 2.8625 4.0872 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 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1895 3.6390 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 2.4142 2.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 2.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7412 1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5696 4.7944 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 0.2235 3.8978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2247 2.2247 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 2.6730 1.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 8 2 0 0 0 0 2 11 1 0 0 0 0 3 9 2 0 0 0 0 3 12 1 0 0 0 0 4 9 1 0 0 0 0 4 14 2 0 0 0 0 5 10 2 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 9 18 1 0 0 0 0 10 17 1 0 0 0 0 11 13 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 22 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 6 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3594097
ZINC

Physicochemical Properties

Molecular Weight:	314.08
ALogP:	-1.7526
MLogP:	2.67
XLogP:	-0.099
# Rotatable Bonds:	5
Polar Surface Area:	96.22
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	23

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