NPASS Natural Product

Natural Product: NPC64157

Natural Product ID:	NPC64157
Common Name:	5-Oxo-Cystofuranoquinol
IUPAC Name:	(2E,6E,10E)-1-(2,5-dihydroxy-3-methylphenyl)-3,7,11-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trien-5-one
Synonyms:	5-Oxo-Cystofuranoquinol
Molecular Formula:	C27H34O4
Standard InCHIKey:	BNCKLSYUMPIDKU-PYGWAEJBSA-N
Standard InCHI:	InChI=1S/C27H34O4/c1-18(7-6-8-19(2)13-26-14-21(4)17-31-26)11-24(28)12-20(3)9-10-23-16-25(29)15-22(5)27(23)30/h8-9,11,14-17,29-30H,6-7,10,12-13H2,1-5H3/b18-11+,19-8+,20-9+
Canonical SMILES:	C/C(=CC(=O)C/C(=C/Cc1cc(O)cc(c1O)C)/C)/CC/C=C(/Cc1occ(c1)C)C
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
NPO8863	Cystoseira crinita	Species	Sargassaceae	Eukaryota				PMID[12880316]

Biological Activity

Activity Type	# Activity
GI50	3
Others	19

Activity Type	# Activity
Cell Line	6
Others	16

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT65	Cell Line	HepG2	Homo sapiens	LC50	>	10	ug/ml	18590312
NPT65	Cell Line	HepG2	Homo sapiens	TGI	=	4	ug/ml	18590312
NPT65	Cell Line	HepG2	Homo sapiens	GI50	=	1.8	ug/ml	18590312
NPT83	Cell Line	MCF7	Homo sapiens	LC50	=	3.7	ug/ml	DrugMatrix in vitro pharmacology data
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	1.3	ug/ml	DrugMatrix in vitro pharmacology data
NPT83	Cell Line	MCF7	Homo sapiens	TGI	=	2.1	ug/ml	DrugMatrix in vitro pharmacology data
NPT2	Others	Unspecified		Inhibition	=	74.9	%	PubChem BioAssay data set
NPT1	Others	Radical scavenging activity		Activity	=	65.4	%	24054487
NPT1	Others	Radical scavenging activity		Activity	=	95.2	%	10.6019/CHEMBL1201861
NPT35	Others	n.a.		Activity	=	0.08	umol/ml	8450319
NPT2	Others	Unspecified		Inhibition	=	69.3	%	25314007
NPT1	Others	Radical scavenging activity		Activity	=	24.9	%	23117171
NPT2	Others	Unspecified		Inhibition	=	15.1	%	20014752
NPT2	Others	Unspecified		Activity	=	1.06	umol/ml	17850214
NPT2	Others	Unspecified		Inhibition	=	41.2	%	DrugMatrix in vitro pharmacology data
NPT1	Others	Radical scavenging activity		Activity	=	95.4	%	17488817
NPT1	Others	Radical scavenging activity		Activity	=	8	%	8450319
NPT1	Others	Radical scavenging activity		Activity	=	12.5	%	25871261
NPT2	Others	Unspecified		TGI	=	0.6	ug/ml	PubChem BioAssay data set
NPT2	Others	Unspecified		LC50	=	3.4	ug/ml	PubChem BioAssay data set
NPT2	Others	Unspecified		GI50	=	0.3	ug/ml	PubChem BioAssay data set
NPT2	Others	Unspecified		Inhibition	=	25.8	%	18519713

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 NPC64157 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	198
0.1-0.2	1101
0.2-0.3	2282
0.3-0.4	5882
0.4-0.5	7596
0.5-0.6	2717
0.6-0.7	6455
0.7-0.8	4512
0.8-0.85	126
0.85-0.9	16
0.9-0.95	2
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC278832
0.9542	High Similarity	NPC265793
0.9185	High Similarity	NPC130976
0.9	High Similarity	NPC469642
0.8873	High Similarity	NPC308799
0.8811	High Similarity	NPC61284
0.8811	High Similarity	NPC113428
0.8676	High Similarity	NPC118253
0.8636	High Similarity	NPC147896
0.8636	High Similarity	NPC276962
0.8636	High Similarity	NPC190086
0.8626	High Similarity	NPC49441
0.8582	High Similarity	NPC477211
0.8582	High Similarity	NPC477212
0.8582	High Similarity	NPC319422
0.8582	High Similarity	NPC477214
0.8581	High Similarity	NPC290927
0.8551	High Similarity	NPC209858
0.8531	High Similarity	NPC158871
0.8529	High Similarity	NPC196621
0.8467	Intermediate Similarity	NPC474246
0.8467	Intermediate Similarity	NPC474143
0.8467	Intermediate Similarity	NPC473982
0.8462	Intermediate Similarity	NPC329493
0.8456	Intermediate Similarity	NPC59654
0.8456	Intermediate Similarity	NPC271832
0.844	Intermediate Similarity	NPC98395
0.8433	Intermediate Similarity	NPC477213
0.8421	Intermediate Similarity	NPC118853
0.8406	Intermediate Similarity	NPC329427
0.8406	Intermediate Similarity	NPC317601
0.8358	Intermediate Similarity	NPC4012
0.8357	Intermediate Similarity	NPC204592
0.8333	Intermediate Similarity	NPC84721
0.8333	Intermediate Similarity	NPC141549
0.8321	Intermediate Similarity	NPC939
0.831	Intermediate Similarity	NPC62735
0.831	Intermediate Similarity	NPC233707
0.8309	Intermediate Similarity	NPC142087
0.8309	Intermediate Similarity	NPC95034
0.8308	Intermediate Similarity	NPC217180
0.8308	Intermediate Similarity	NPC312525
0.8298	Intermediate Similarity	NPC170604
0.8298	Intermediate Similarity	NPC215109
0.8298	Intermediate Similarity	NPC163029
0.8286	Intermediate Similarity	NPC324117
0.8286	Intermediate Similarity	NPC477210
0.8273	Intermediate Similarity	NPC251549
0.8271	Intermediate Similarity	NPC476165
0.8261	Intermediate Similarity	NPC278787
0.8261	Intermediate Similarity	NPC7569
0.8261	Intermediate Similarity	NPC245395
0.8261	Intermediate Similarity	NPC475880
0.8248	Intermediate Similarity	NPC50583
0.8248	Intermediate Similarity	NPC201419
0.8244	Intermediate Similarity	NPC206007
0.8227	Intermediate Similarity	NPC281513
0.8227	Intermediate Similarity	NPC22222
0.8212	Intermediate Similarity	NPC183874
0.8201	Intermediate Similarity	NPC15083
0.82	Intermediate Similarity	NPC170169
0.8194	Intermediate Similarity	NPC477535
0.8194	Intermediate Similarity	NPC477537
0.8188	Intermediate Similarity	NPC178202
0.8175	Intermediate Similarity	NPC329707
0.8169	Intermediate Similarity	NPC194847
0.8169	Intermediate Similarity	NPC21797
0.8162	Intermediate Similarity	NPC470858
0.8158	Intermediate Similarity	NPC198490
0.8154	Intermediate Similarity	NPC205523
0.8148	Intermediate Similarity	NPC141252
0.8148	Intermediate Similarity	NPC11799
0.8146	Intermediate Similarity	NPC253872
0.8146	Intermediate Similarity	NPC131121
0.8146	Intermediate Similarity	NPC44606
0.8133	Intermediate Similarity	NPC13282
0.8133	Intermediate Similarity	NPC78335
0.8133	Intermediate Similarity	NPC230713
0.8129	Intermediate Similarity	NPC282230
0.8129	Intermediate Similarity	NPC24761
0.8129	Intermediate Similarity	NPC183348
0.8125	Intermediate Similarity	NPC475012
0.8125	Intermediate Similarity	NPC475045
0.8125	Intermediate Similarity	NPC112757
0.8112	Intermediate Similarity	NPC477534
0.8105	Intermediate Similarity	NPC247677
0.8105	Intermediate Similarity	NPC160015
0.8092	Intermediate Similarity	NPC122365
0.8088	Intermediate Similarity	NPC474237
0.8085	Intermediate Similarity	NPC470871
0.8082	Intermediate Similarity	NPC474154
0.8071	Intermediate Similarity	NPC470977
0.8071	Intermediate Similarity	NPC196979
0.8071	Intermediate Similarity	NPC470976
0.8069	Intermediate Similarity	NPC475044
0.8069	Intermediate Similarity	NPC475063
0.8067	Intermediate Similarity	NPC266499
0.8067	Intermediate Similarity	NPC296030
0.8067	Intermediate Similarity	NPC37226
0.8067	Intermediate Similarity	NPC226644
0.8067	Intermediate Similarity	NPC39929
0.8067	Intermediate Similarity	NPC223988
0.8058	Intermediate Similarity	NPC66246
0.8058	Intermediate Similarity	NPC170546
0.8056	Intermediate Similarity	NPC474943
0.8056	Intermediate Similarity	NPC202260
0.8056	Intermediate Similarity	NPC475005
0.8054	Intermediate Similarity	NPC130581
0.8054	Intermediate Similarity	NPC150215
0.8054	Intermediate Similarity	NPC14875
0.8054	Intermediate Similarity	NPC12148
0.8054	Intermediate Similarity	NPC17816
0.8052	Intermediate Similarity	NPC260902
0.8052	Intermediate Similarity	NPC196448
0.8052	Intermediate Similarity	NPC296957
0.8045	Intermediate Similarity	NPC32152
0.8043	Intermediate Similarity	NPC298884
0.8042	Intermediate Similarity	NPC473268
0.8041	Intermediate Similarity	NPC98926
0.8039	Intermediate Similarity	NPC213936
0.8039	Intermediate Similarity	NPC148938
0.8039	Intermediate Similarity	NPC268008
0.8039	Intermediate Similarity	NPC180901
0.8039	Intermediate Similarity	NPC300757
0.8039	Intermediate Similarity	NPC297531
0.8029	Intermediate Similarity	NPC224657
0.8028	Intermediate Similarity	NPC274876
0.8026	Intermediate Similarity	NPC60211
0.8026	Intermediate Similarity	NPC5871
0.8026	Intermediate Similarity	NPC263676
0.8014	Intermediate Similarity	NPC145673
0.8014	Intermediate Similarity	NPC124365
0.8013	Intermediate Similarity	NPC37348
0.8013	Intermediate Similarity	NPC269117
0.8	Intermediate Similarity	NPC186397
0.8	Intermediate Similarity	NPC28784
0.8	Intermediate Similarity	NPC296144
0.8	Intermediate Similarity	NPC135325
0.8	Intermediate Similarity	NPC168085
0.8	Intermediate Similarity	NPC201370
0.8	Intermediate Similarity	NPC95526
0.8	Intermediate Similarity	NPC476350
0.8	Intermediate Similarity	NPC473983
0.8	Intermediate Similarity	NPC477645
0.8	Intermediate Similarity	NPC37135
0.8	Intermediate Similarity	NPC476349
0.7987	Intermediate Similarity	NPC180924
0.7987	Intermediate Similarity	NPC51641
0.7987	Intermediate Similarity	NPC210826
0.7987	Intermediate Similarity	NPC187282
0.7987	Intermediate Similarity	NPC300267
0.7987	Intermediate Similarity	NPC24136
0.7987	Intermediate Similarity	NPC290133
0.7986	Intermediate Similarity	NPC59502
0.7985	Intermediate Similarity	NPC474131
0.7985	Intermediate Similarity	NPC232295
0.7975	Intermediate Similarity	NPC291110
0.7975	Intermediate Similarity	NPC37183
0.7974	Intermediate Similarity	NPC1477
0.7974	Intermediate Similarity	NPC213608
0.7974	Intermediate Similarity	NPC235333
0.7974	Intermediate Similarity	NPC472462
0.7973	Intermediate Similarity	NPC274085
0.7973	Intermediate Similarity	NPC89664
0.7973	Intermediate Similarity	NPC290038
0.7972	Intermediate Similarity	NPC475011
0.797	Intermediate Similarity	NPC187547
0.797	Intermediate Similarity	NPC21831
0.7962	Intermediate Similarity	NPC193998
0.7961	Intermediate Similarity	NPC106372
0.7961	Intermediate Similarity	NPC116604
0.7961	Intermediate Similarity	NPC58668
0.7959	Intermediate Similarity	NPC27220
0.7959	Intermediate Similarity	NPC171870
0.7958	Intermediate Similarity	NPC106247
0.7958	Intermediate Similarity	NPC477536
0.7955	Intermediate Similarity	NPC79202
0.7955	Intermediate Similarity	NPC59035
0.7955	Intermediate Similarity	NPC69539
0.7949	Intermediate Similarity	NPC220582
0.7949	Intermediate Similarity	NPC304839
0.7947	Intermediate Similarity	NPC317492
0.7945	Intermediate Similarity	NPC37206
0.7945	Intermediate Similarity	NPC137009
0.7943	Intermediate Similarity	NPC279596
0.7943	Intermediate Similarity	NPC324488
0.7941	Intermediate Similarity	NPC46586
0.7941	Intermediate Similarity	NPC204535
0.7939	Intermediate Similarity	NPC474050
0.7939	Intermediate Similarity	NPC473931
0.7939	Intermediate Similarity	NPC474114
0.7935	Intermediate Similarity	NPC96342
0.7935	Intermediate Similarity	NPC44199
0.7935	Intermediate Similarity	NPC269495
0.7935	Intermediate Similarity	NPC246647
0.7935	Intermediate Similarity	NPC164110
0.7935	Intermediate Similarity	NPC212967
0.7933	Intermediate Similarity	NPC252208
0.7931	Intermediate Similarity	NPC475028
0.7931	Intermediate Similarity	NPC476025

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC64157 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	210
0.1-0.2	937
0.2-0.3	1313
0.3-0.4	2320
0.4-0.5	2241
0.5-0.6	1410
0.6-0.7	586
0.7-0.8	142
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.844	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.8239	Intermediate Similarity	NPD2935	Discontinued
0.7931	Intermediate Similarity	NPD2344	Approved
0.7872	Intermediate Similarity	NPD2313	Discontinued
0.7823	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7808	Intermediate Similarity	NPD2346	Discontinued
0.7794	Intermediate Similarity	NPD3496	Discontinued
0.7793	Intermediate Similarity	NPD2799	Discontinued
0.7744	Intermediate Similarity	NPD6671	Approved
0.7718	Intermediate Similarity	NPD2309	Approved
0.7683	Intermediate Similarity	NPD6559	Discontinued
0.7682	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7628	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7609	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7606	Intermediate Similarity	NPD6832	Phase 2
0.7582	Intermediate Similarity	NPD920	Approved
0.7571	Intermediate Similarity	NPD6696	Suspended
0.7564	Intermediate Similarity	NPD6844	Discontinued
0.7562	Intermediate Similarity	NPD1247	Approved
0.7554	Intermediate Similarity	NPD9717	Approved
0.7518	Intermediate Similarity	NPD1203	Approved
0.7516	Intermediate Similarity	NPD7819	Suspended
0.75	Intermediate Similarity	NPD1551	Phase 2
0.7484	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD3226	Approved
0.7468	Intermediate Similarity	NPD5616	Clinical (unspecified phase)
0.7466	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7466	Intermediate Similarity	NPD447	Suspended
0.7465	Intermediate Similarity	NPD2798	Approved
0.7463	Intermediate Similarity	NPD1241	Discontinued
0.7451	Intermediate Similarity	NPD2533	Approved
0.7451	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7451	Intermediate Similarity	NPD2534	Approved
0.7451	Intermediate Similarity	NPD2532	Approved
0.7434	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7432	Intermediate Similarity	NPD4308	Phase 3
0.7421	Intermediate Similarity	NPD3882	Suspended
0.7417	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7413	Intermediate Similarity	NPD9494	Approved
0.7405	Intermediate Similarity	NPD2801	Approved
0.74	Intermediate Similarity	NPD1549	Phase 2
0.7394	Intermediate Similarity	NPD2797	Approved
0.7391	Intermediate Similarity	NPD5494	Approved
0.7379	Intermediate Similarity	NPD3268	Approved
0.7379	Intermediate Similarity	NPD411	Approved
0.7379	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7375	Intermediate Similarity	NPD7075	Discontinued
0.7358	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD1243	Approved
0.7351	Intermediate Similarity	NPD2800	Approved
0.7347	Intermediate Similarity	NPD6355	Discontinued
0.7342	Intermediate Similarity	NPD1934	Approved
0.7338	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD6005	Phase 3
0.7333	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD1471	Phase 3
0.7333	Intermediate Similarity	NPD6004	Phase 3
0.7333	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD6002	Phase 3
0.7333	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD919	Approved
0.7325	Intermediate Similarity	NPD4380	Phase 2
0.7315	Intermediate Similarity	NPD1510	Phase 2
0.7312	Intermediate Similarity	NPD7768	Phase 2
0.7305	Intermediate Similarity	NPD1481	Phase 2
0.7303	Intermediate Similarity	NPD4628	Phase 3
0.7303	Intermediate Similarity	NPD3750	Approved
0.7296	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7292	Intermediate Similarity	NPD2861	Phase 2
0.729	Intermediate Similarity	NPD6273	Approved
0.7279	Intermediate Similarity	NPD4060	Phase 1
0.7279	Intermediate Similarity	NPD1240	Approved
0.7278	Intermediate Similarity	NPD7411	Suspended
0.7267	Intermediate Similarity	NPD2796	Approved
0.7261	Intermediate Similarity	NPD7458	Discontinued
0.725	Intermediate Similarity	NPD5402	Approved
0.7239	Intermediate Similarity	NPD6959	Discontinued
0.7234	Intermediate Similarity	NPD1535	Discovery
0.7222	Intermediate Similarity	NPD1019	Discontinued
0.7214	Intermediate Similarity	NPD4626	Approved
0.7214	Intermediate Similarity	NPD1778	Approved
0.7205	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7203	Intermediate Similarity	NPD1876	Approved
0.7197	Intermediate Similarity	NPD968	Approved
0.719	Intermediate Similarity	NPD7003	Approved
0.7186	Intermediate Similarity	NPD5844	Phase 1
0.7183	Intermediate Similarity	NPD1608	Approved
0.7183	Intermediate Similarity	NPD3972	Approved
0.7181	Intermediate Similarity	NPD1607	Approved
0.7174	Intermediate Similarity	NPD7340	Approved
0.7174	Intermediate Similarity	NPD9493	Approved
0.7171	Intermediate Similarity	NPD2424	Discontinued
0.7162	Intermediate Similarity	NPD4307	Phase 2
0.7161	Intermediate Similarity	NPD1511	Approved
0.7152	Intermediate Similarity	NPD6100	Approved
0.7152	Intermediate Similarity	NPD6099	Approved
0.7152	Intermediate Similarity	NPD4476	Approved
0.7152	Intermediate Similarity	NPD4477	Approved
0.7151	Intermediate Similarity	NPD8434	Phase 2
0.7143	Intermediate Similarity	NPD5691	Approved
0.7143	Intermediate Similarity	NPD2296	Approved
0.7143	Intermediate Similarity	NPD6798	Discontinued
0.7143	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1651	Approved
0.7133	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD3818	Discontinued
0.7113	Intermediate Similarity	NPD1611	Approved
0.7097	Intermediate Similarity	NPD7440	Discontinued
0.7095	Intermediate Similarity	NPD6233	Phase 2
0.7089	Intermediate Similarity	NPD2370	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD1283	Approved
0.7081	Intermediate Similarity	NPD5761	Phase 2
0.7081	Intermediate Similarity	NPD5760	Phase 2
0.708	Intermediate Similarity	NPD1398	Phase 1
0.7078	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7071	Intermediate Similarity	NPD9545	Approved
0.707	Intermediate Similarity	NPD5049	Phase 3
0.707	Intermediate Similarity	NPD1512	Approved
0.7067	Intermediate Similarity	NPD6653	Approved
0.7059	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD3749	Approved
0.7051	Intermediate Similarity	NPD6799	Approved
0.7047	Intermediate Similarity	NPD2979	Phase 3
0.7034	Intermediate Similarity	NPD1470	Approved
0.7034	Intermediate Similarity	NPD3266	Approved
0.7034	Intermediate Similarity	NPD3267	Approved
0.7027	Intermediate Similarity	NPD3764	Approved
0.7021	Intermediate Similarity	NPD5585	Approved
0.7019	Intermediate Similarity	NPD6801	Discontinued
0.7019	Intermediate Similarity	NPD6279	Approved
0.7019	Intermediate Similarity	NPD6280	Approved
0.7014	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD4575	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD4661	Approved
0.7006	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD6166	Phase 2
0.7006	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD4662	Approved
0.7006	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD1252	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD1201	Approved
0.6982	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD8313	Approved
0.6977	Remote Similarity	NPD8312	Approved
0.6975	Remote Similarity	NPD1006	Clinical (unspecified phase)
0.6974	Remote Similarity	NPD3748	Approved
0.6974	Remote Similarity	NPD7033	Discontinued
0.6972	Remote Similarity	NPD17	Approved
0.6959	Remote Similarity	NPD3658	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD6651	Approved
0.695	Remote Similarity	NPD1894	Discontinued
0.6943	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6941	Remote Similarity	NPD7074	Phase 3
0.6937	Remote Similarity	NPD2649	Approved
0.6937	Remote Similarity	NPD2651	Approved
0.6933	Remote Similarity	NPD3817	Phase 2
0.6933	Remote Similarity	NPD3142	Approved
0.6933	Remote Similarity	NPD3140	Approved
0.6929	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD6032	Approved
0.6923	Remote Similarity	NPD7177	Discontinued
0.6923	Remote Similarity	NPD2163	Approved
0.6923	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD3869	Phase 3
0.6918	Remote Similarity	NPD5403	Approved
0.6918	Remote Similarity	NPD3873	Phase 3
0.6913	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6913	Remote Similarity	NPD7985	Registered
0.6913	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6894	Remote Similarity	NPD6599	Discontinued
0.6887	Remote Similarity	NPD230	Phase 1
0.6887	Remote Similarity	NPD1933	Approved
0.6884	Remote Similarity	NPD7843	Approved
0.6883	Remote Similarity	NPD6800	Clinical (unspecified phase)
0.6882	Remote Similarity	NPD7054	Approved
0.6882	Remote Similarity	NPD7286	Phase 2
0.6879	Remote Similarity	NPD5536	Phase 2
0.6875	Remote Similarity	NPD1281	Approved
0.6875	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD5647	Approved
0.6867	Remote Similarity	NPD8032	Phase 2
0.6864	Remote Similarity	NPD7473	Discontinued
0.6859	Remote Similarity	NPD7976	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD7157	Approved
0.6855	Remote Similarity	NPD6090	Discontinued
0.6849	Remote Similarity	NPD3225	Approved
0.6848	Remote Similarity	NPD8005	Clinical (unspecified phase)
0.6846	Remote Similarity	NPD4625	Phase 3
0.6846	Remote Similarity	NPD7095	Approved
0.6846	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD3926	Phase 2
0.6842	Remote Similarity	NPD7472	Approved
0.6838	Remote Similarity	NPD2684	Approved
0.6824	Remote Similarity	NPD2237	Approved
0.6821	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6815	Remote Similarity	NPD3887	Approved

Structure

NPC64157 OpenBabel07101719502D 31 32 0 0 0 0 0 0 0 0999 V2000 4.4347 -1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7648 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4727 0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 -5.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8988 -1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7648 -2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7648 -5.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6308 -3.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8988 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8988 -4.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7648 -3.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6308 -4.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8988 -3.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -1.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4968 -5.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 -3.0055 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 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 18 1 0 0 0 0 8 19 2 0 0 0 0 9 10 1 0 0 0 0 9 20 2 0 0 0 0 10 23 1 0 0 0 0 11 18 2 0 0 0 0 11 24 1 0 0 0 0 12 20 1 0 0 0 0 12 24 1 0 0 0 0 13 19 1 0 0 0 0 13 26 1 0 0 0 0 14 21 1 0 0 0 0 14 26 2 0 0 0 0 15 22 1 0 0 0 0 15 25 2 0 0 0 0 16 23 2 0 0 0 0 16 25 1 0 0 0 0 17 21 2 0 0 0 0 17 31 1 0 0 0 0 22 27 2 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 25 29 1 0 0 0 0 26 31 1 0 0 0 0 27 30 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5373080
ChEMBL	CHEMBL461905
ZINC

Physicochemical Properties

Molecular Weight:	422.25
ALogP:	3.5766
MLogP:	3.99
XLogP:	4.595
# Rotatable Bonds:	17
Polar Surface Area:	70.67
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	31

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