NPASS Natural Product

Natural Product: NPC470252

Natural Product ID:	NPC470252
Common Name:	Neopetrosiquinone A
IUPAC Name:	(4S,4aR,12bS)-4-methyl-6,8,11-trioxo-1,2,3,4a,5,12b-hexahydrobenzo[a]anthracene-4-carbaldehyde
Synonyms:	Neopetrosiquinone A
Molecular Formula:	C20H18O4
Standard InCHIKey:	ALAJQAVSPRFNDM-VATIQMLTSA-N
Standard InCHI:	InChI=1S/C20H18O4/c1-20(10-21)6-2-3-11-12-7-14-15(18(23)5-4-17(14)22)8-13(12)19(24)9-16(11)20/h4-5,7-8,10-11,16H,2-3,6,9H2,1H3/t11-,16-,20-/m1/s1
Canonical SMILES:	O=C[C@@]1(C)CCC[C@H]2[C@H]1CC(=O)c1c2cc2c(c1)C(=O)C=CC2=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
NPO33049	Neopetrosia cf. proxima	Species	Petrosiidae	Eukaryota				PMID[22014756]

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	4
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT579	Cell Line	DLD-1	Homo sapiens	IC50	=	3700	nM	20421396
NPT2	Others	Unspecified		IC50	>	14800	nM	20421396
NPT461	Cell Line	PANC-1	Homo sapiens	IC50	=	6100	nM	20421396
NPT2297	Cell Line	ASPC1	Homo sapiens	IC50	=	6100	nM	20421396
NPT81	Cell Line	A549	Homo sapiens	IC50	>	14800	nM	20457818

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 NPC470252 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	178
0.1-0.2	1229
0.2-0.3	2037
0.3-0.4	7139
0.4-0.5	12466
0.5-0.6	6553
0.6-0.7	1084
0.7-0.8	146
0.8-0.85	34
0.85-0.9	18
0.9-0.95	5
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.93	High Similarity	NPC476993
0.93	High Similarity	NPC109514
0.91	High Similarity	NPC134882
0.9	High Similarity	NPC265220
0.9	High Similarity	NPC239185
0.8911	High Similarity	NPC75724
0.89	High Similarity	NPC219573
0.89	High Similarity	NPC185208
0.875	High Similarity	NPC474866
0.875	High Similarity	NPC475939
0.875	High Similarity	NPC471829
0.875	High Similarity	NPC472691
0.8725	High Similarity	NPC49994
0.87	High Similarity	NPC238219
0.8614	High Similarity	NPC260233
0.86	High Similarity	NPC155232
0.86	High Similarity	NPC323420
0.86	High Similarity	NPC59677
0.86	High Similarity	NPC153885
0.8545	High Similarity	NPC470253
0.8515	High Similarity	NPC289883
0.85	High Similarity	NPC125226
0.85	High Similarity	NPC133461
0.8455	Intermediate Similarity	NPC280789
0.8416	Intermediate Similarity	NPC188844
0.8416	Intermediate Similarity	NPC1682
0.84	Intermediate Similarity	NPC173413
0.8393	Intermediate Similarity	NPC215419
0.8364	Intermediate Similarity	NPC265513
0.8333	Intermediate Similarity	NPC472700
0.8333	Intermediate Similarity	NPC472699
0.8317	Intermediate Similarity	NPC284475
0.83	Intermediate Similarity	NPC298115
0.8257	Intermediate Similarity	NPC472696
0.8257	Intermediate Similarity	NPC472695
0.8257	Intermediate Similarity	NPC472683
0.8257	Intermediate Similarity	NPC472701
0.8252	Intermediate Similarity	NPC472880
0.8218	Intermediate Similarity	NPC19256
0.8214	Intermediate Similarity	NPC93287
0.82	Intermediate Similarity	NPC153308
0.82	Intermediate Similarity	NPC157778
0.8142	Intermediate Similarity	NPC326664
0.8142	Intermediate Similarity	NPC471721
0.8137	Intermediate Similarity	NPC103346
0.81	Intermediate Similarity	NPC43945
0.8087	Intermediate Similarity	NPC469843
0.8039	Intermediate Similarity	NPC277277
0.8037	Intermediate Similarity	NPC472879
0.8034	Intermediate Similarity	NPC202015
0.802	Intermediate Similarity	NPC267262
0.8017	Intermediate Similarity	NPC222968
0.8017	Intermediate Similarity	NPC80605
0.8017	Intermediate Similarity	NPC323440
0.8	Intermediate Similarity	NPC307
0.8	Intermediate Similarity	NPC164526
0.8	Intermediate Similarity	NPC160339
0.7941	Intermediate Similarity	NPC418308
0.7941	Intermediate Similarity	NPC325709
0.7921	Intermediate Similarity	NPC69057
0.79	Intermediate Similarity	NPC252067
0.7895	Intermediate Similarity	NPC143768
0.7895	Intermediate Similarity	NPC471481
0.789	Intermediate Similarity	NPC247976
0.7864	Intermediate Similarity	NPC58872
0.7838	Intermediate Similarity	NPC100767
0.7826	Intermediate Similarity	NPC130591
0.7826	Intermediate Similarity	NPC234637
0.7818	Intermediate Similarity	NPC329282
0.7815	Intermediate Similarity	NPC472680
0.7815	Intermediate Similarity	NPC472679
0.7797	Intermediate Similarity	NPC318173
0.7748	Intermediate Similarity	NPC471186
0.7712	Intermediate Similarity	NPC268930
0.7705	Intermediate Similarity	NPC51079
0.7705	Intermediate Similarity	NPC85511
0.7705	Intermediate Similarity	NPC328107
0.77	Intermediate Similarity	NPC39600
0.77	Intermediate Similarity	NPC197581
0.77	Intermediate Similarity	NPC215008
0.7686	Intermediate Similarity	NPC167323
0.7686	Intermediate Similarity	NPC269923
0.7672	Intermediate Similarity	NPC67377
0.7652	Intermediate Similarity	NPC292834
0.7652	Intermediate Similarity	NPC218855
0.7615	Intermediate Similarity	NPC221825
0.7607	Intermediate Similarity	NPC217111
0.7603	Intermediate Similarity	NPC476234
0.76	Intermediate Similarity	NPC230068
0.7583	Intermediate Similarity	NPC476645
0.7565	Intermediate Similarity	NPC137315
0.7563	Intermediate Similarity	NPC61651
0.7561	Intermediate Similarity	NPC472681
0.7542	Intermediate Similarity	NPC260886
0.7521	Intermediate Similarity	NPC476225
0.752	Intermediate Similarity	NPC474106
0.75	Intermediate Similarity	NPC145053
0.75	Intermediate Similarity	NPC472698
0.75	Intermediate Similarity	NPC186128
0.75	Intermediate Similarity	NPC100039
0.75	Intermediate Similarity	NPC472697
0.75	Intermediate Similarity	NPC73978
0.746	Intermediate Similarity	NPC51448
0.746	Intermediate Similarity	NPC115797
0.746	Intermediate Similarity	NPC478162
0.746	Intermediate Similarity	NPC478165
0.7459	Intermediate Similarity	NPC472981
0.7458	Intermediate Similarity	NPC474095
0.7456	Intermediate Similarity	NPC470007
0.7434	Intermediate Similarity	NPC474910
0.7434	Intermediate Similarity	NPC172483
0.7431	Intermediate Similarity	NPC226041
0.7419	Intermediate Similarity	NPC318067
0.7417	Intermediate Similarity	NPC152812
0.74	Intermediate Similarity	NPC157055
0.74	Intermediate Similarity	NPC190567
0.74	Intermediate Similarity	NPC285716
0.74	Intermediate Similarity	NPC17408
0.7387	Intermediate Similarity	NPC136810
0.7387	Intermediate Similarity	NPC133809
0.7387	Intermediate Similarity	NPC128248
0.7377	Intermediate Similarity	NPC238861
0.7377	Intermediate Similarity	NPC77000
0.7373	Intermediate Similarity	NPC196673
0.7368	Intermediate Similarity	NPC142326
0.7368	Intermediate Similarity	NPC94751
0.736	Intermediate Similarity	NPC472693
0.736	Intermediate Similarity	NPC472694
0.7353	Intermediate Similarity	NPC273758
0.735	Intermediate Similarity	NPC471189
0.735	Intermediate Similarity	NPC471188
0.7333	Intermediate Similarity	NPC158157
0.7328	Intermediate Similarity	NPC474659
0.7327	Intermediate Similarity	NPC12936
0.7327	Intermediate Similarity	NPC273033
0.7311	Intermediate Similarity	NPC228936
0.7304	Intermediate Similarity	NPC203732
0.7304	Intermediate Similarity	NPC112903
0.73	Intermediate Similarity	NPC300205
0.7295	Intermediate Similarity	NPC204784
0.728	Intermediate Similarity	NPC325740
0.7273	Intermediate Similarity	NPC240042
0.7265	Intermediate Similarity	NPC474057
0.7264	Intermediate Similarity	NPC113307
0.7257	Intermediate Similarity	NPC274443
0.7252	Intermediate Similarity	NPC477139
0.7244	Intermediate Similarity	NPC470648
0.7232	Intermediate Similarity	NPC225079
0.7228	Intermediate Similarity	NPC477703
0.7228	Intermediate Similarity	NPC71664
0.7228	Intermediate Similarity	NPC164086
0.7227	Intermediate Similarity	NPC294458
0.7227	Intermediate Similarity	NPC241851
0.7222	Intermediate Similarity	NPC295664
0.7217	Intermediate Similarity	NPC185763
0.7217	Intermediate Similarity	NPC83409
0.72	Intermediate Similarity	NPC285470
0.72	Intermediate Similarity	NPC137847
0.72	Intermediate Similarity	NPC76455
0.72	Intermediate Similarity	NPC103488
0.72	Intermediate Similarity	NPC36342
0.72	Intermediate Similarity	NPC2785
0.7196	Intermediate Similarity	NPC110420
0.7196	Intermediate Similarity	NPC303967
0.7196	Intermediate Similarity	NPC67585
0.7188	Intermediate Similarity	NPC472678
0.7188	Intermediate Similarity	NPC316553
0.7177	Intermediate Similarity	NPC144547
0.7168	Intermediate Similarity	NPC222390
0.7168	Intermediate Similarity	NPC244427
0.7167	Intermediate Similarity	NPC93181
0.7155	Intermediate Similarity	NPC21929
0.7143	Intermediate Similarity	NPC13784
0.7143	Intermediate Similarity	NPC54647
0.713	Intermediate Similarity	NPC134120
0.7129	Intermediate Similarity	NPC151405
0.7129	Intermediate Similarity	NPC139901
0.7107	Intermediate Similarity	NPC135730
0.7105	Intermediate Similarity	NPC329556
0.71	Intermediate Similarity	NPC245966
0.71	Intermediate Similarity	NPC298023
0.71	Intermediate Similarity	NPC249018
0.71	Intermediate Similarity	NPC329318
0.71	Intermediate Similarity	NPC3190
0.7097	Intermediate Similarity	NPC232958
0.7097	Intermediate Similarity	NPC289432
0.7097	Intermediate Similarity	NPC988
0.7094	Intermediate Similarity	NPC192577
0.7083	Intermediate Similarity	NPC196075
0.708	Intermediate Similarity	NPC112552
0.7068	Intermediate Similarity	NPC23894
0.7054	Intermediate Similarity	NPC145052
0.705	Intermediate Similarity	NPC245522
0.705	Intermediate Similarity	NPC114513
0.7049	Intermediate Similarity	NPC212891
0.7037	Intermediate Similarity	NPC26224
0.7031	Intermediate Similarity	NPC294050
0.7031	Intermediate Similarity	NPC328997
0.703	Intermediate Similarity	NPC115515
0.7023	Intermediate Similarity	NPC471334

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470252 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	177
0.1-0.2	1076
0.2-0.3	1247
0.3-0.4	3188
0.4-0.5	2432
0.5-0.6	893
0.6-0.7	123
0.7-0.8	21
0.8-0.85	3
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9	High Similarity	NPD3495	Discontinued
0.8416	Intermediate Similarity	NPD7631	Approved
0.8317	Intermediate Similarity	NPD7609	Phase 3
0.81	Intermediate Similarity	NPD650	Approved
0.7876	Intermediate Similarity	NPD4141	Clinical (unspecified phase)
0.7547	Intermediate Similarity	NPD1508	Approved
0.7459	Intermediate Similarity	NPD7457	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD7094	Approved
0.7436	Intermediate Similarity	NPD6858	Approved
0.7417	Intermediate Similarity	NPD7610	Discontinued
0.7377	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD7009	Phase 2
0.7339	Intermediate Similarity	NPD1843	Approved
0.7327	Intermediate Similarity	NPD942	Approved
0.7311	Intermediate Similarity	NPD5951	Approved
0.7236	Intermediate Similarity	NPD7163	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD2066	Phase 3
0.7105	Intermediate Similarity	NPD1930	Approved
0.7105	Intermediate Similarity	NPD1931	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD1929	Approved
0.7099	Intermediate Similarity	NPD7961	Discontinued
0.7097	Intermediate Similarity	NPD5836	Discontinued
0.704	Intermediate Similarity	NPD4879	Approved
0.7018	Intermediate Similarity	NPD1932	Approved
0.7	Intermediate Similarity	NPD5122	Clinical (unspecified phase)
0.6949	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6949	Remote Similarity	NPD2329	Discontinued
0.6947	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6947	Remote Similarity	NPD7008	Discontinued
0.6937	Remote Similarity	NPD6048	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD6049	Phase 2
0.6893	Remote Similarity	NPD1507	Clinical (unspecified phase)
0.687	Remote Similarity	NPD2648	Phase 3
0.687	Remote Similarity	NPD2193	Phase 2
0.6822	Remote Similarity	NPD6330	Clinical (unspecified phase)
0.6726	Remote Similarity	NPD1989	Approved
0.6724	Remote Similarity	NPD2196	Discontinued
0.6694	Remote Similarity	NPD3317	Approved
0.6667	Remote Similarity	NPD4878	Approved
0.6667	Remote Similarity	NPD2182	Approved
0.6667	Remote Similarity	NPD7084	Phase 3
0.6639	Remote Similarity	NPD1609	Clinical (unspecified phase)
0.6637	Remote Similarity	NPD4094	Approved
0.6612	Remote Similarity	NPD1317	Discontinued
0.6607	Remote Similarity	NPD1088	Approved
0.6606	Remote Similarity	NPD1087	Approved
0.6606	Remote Similarity	NPD506	Clinical (unspecified phase)
0.6557	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD4657	Approved
0.6522	Remote Similarity	NPD4655	Approved
0.6491	Remote Similarity	NPD1693	Approved
0.6484	Remote Similarity	NPD3024	Approved
0.6484	Remote Similarity	NPD3025	Approved
0.6471	Remote Similarity	NPD164	Approved
0.6471	Remote Similarity	NPD7713	Phase 3
0.6471	Remote Similarity	NPD1237	Approved
0.6462	Remote Similarity	NPD6287	Discontinued
0.6444	Remote Similarity	NPD2754	Discontinued
0.6441	Remote Similarity	NPD6024	Approved
0.6441	Remote Similarity	NPD2171	Approved
0.6441	Remote Similarity	NPD6027	Approved
0.6429	Remote Similarity	NPD3673	Approved
0.6429	Remote Similarity	NPD1090	Approved
0.6429	Remote Similarity	NPD3672	Approved
0.6429	Remote Similarity	NPD1089	Approved
0.6429	Remote Similarity	NPD1086	Approved
0.6422	Remote Similarity	NPD5734	Clinical (unspecified phase)
0.6417	Remote Similarity	NPD2197	Approved
0.6417	Remote Similarity	NPD2192	Approved
0.6417	Remote Similarity	NPD1677	Discontinued
0.6412	Remote Similarity	NPD3972	Approved
0.6404	Remote Similarity	NPD1563	Approved
0.64	Remote Similarity	NPD7077	Approved
0.64	Remote Similarity	NPD7076	Approved
0.6389	Remote Similarity	NPD7236	Approved
0.6389	Remote Similarity	NPD3971	Phase 1
0.6385	Remote Similarity	NPD3026	Approved
0.6385	Remote Similarity	NPD3023	Approved
0.637	Remote Similarity	NPD7055	Discontinued
0.6364	Remote Similarity	NPD7003	Approved
0.6356	Remote Similarity	NPD3135	Clinical (unspecified phase)
0.6348	Remote Similarity	NPD688	Clinical (unspecified phase)
0.6339	Remote Similarity	NPD800	Approved
0.6333	Remote Similarity	NPD5909	Discontinued
0.6333	Remote Similarity	NPD2577	Clinical (unspecified phase)
0.6311	Remote Similarity	NPD4058	Approved
0.6308	Remote Similarity	NPD3019	Approved
0.6308	Remote Similarity	NPD2932	Approved
0.6308	Remote Similarity	NPD4199	Phase 3
0.6284	Remote Similarity	NPD7239	Suspended
0.6271	Remote Similarity	NPD7798	Approved
0.627	Remote Similarity	NPD6010	Discontinued
0.6269	Remote Similarity	NPD1470	Approved
0.6268	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6261	Remote Similarity	NPD1202	Approved
0.625	Remote Similarity	NPD3357	Discontinued
0.625	Remote Similarity	NPD6647	Phase 2
0.6239	Remote Similarity	NPD1099	Approved
0.6239	Remote Similarity	NPD1565	Approved
0.6239	Remote Similarity	NPD1566	Phase 3
0.6239	Remote Similarity	NPD1564	Approved
0.6239	Remote Similarity	NPD1100	Approved
0.6228	Remote Similarity	NPD1239	Approved
0.621	Remote Similarity	NPD664	Approved
0.6207	Remote Similarity	NPD8239	Clinical (unspecified phase)
0.6194	Remote Similarity	NPD1876	Approved
0.619	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6183	Remote Similarity	NPD2345	Approved
0.6182	Remote Similarity	NPD4544	Approved
0.6159	Remote Similarity	NPD6766	Clinical (unspecified phase)
0.6138	Remote Similarity	NPD8166	Discontinued
0.6136	Remote Similarity	NPD3836	Clinical (unspecified phase)
0.6134	Remote Similarity	NPD1238	Approved
0.6133	Remote Similarity	NPD7458	Discontinued
0.6119	Remote Similarity	NPD3547	Approved
0.6119	Remote Similarity	NPD3550	Clinical (unspecified phase)
0.6119	Remote Similarity	NPD3549	Approved
0.6115	Remote Similarity	NPD1874	Clinical (unspecified phase)
0.6107	Remote Similarity	NPD4196	Clinical (unspecified phase)
0.6103	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6094	Remote Similarity	NPD2508	Discontinued
0.6094	Remote Similarity	NPD2629	Approved
0.609	Remote Similarity	NPD1201	Approved
0.6084	Remote Similarity	NPD5408	Approved
0.6084	Remote Similarity	NPD5405	Approved
0.6084	Remote Similarity	NPD5406	Approved
0.6084	Remote Similarity	NPD5404	Approved
0.608	Remote Similarity	NPD3646	Clinical (unspecified phase)
0.6077	Remote Similarity	NPD6065	Approved
0.6053	Remote Similarity	NPD5347	Phase 2
0.6053	Remote Similarity	NPD5346	Phase 2
0.6045	Remote Similarity	NPD6637	Approved
0.6043	Remote Similarity	NPD5422	Clinical (unspecified phase)
0.604	Remote Similarity	NPD6273	Approved
0.6033	Remote Similarity	NPD813	Approved
0.6029	Remote Similarity	NPD3244	Pre-registration
0.6029	Remote Similarity	NPD3245	Phase 3
0.6019	Remote Similarity	NPD4691	Approved
0.6016	Remote Similarity	NPD4869	Clinical (unspecified phase)
0.6014	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6014	Remote Similarity	NPD3299	Clinical (unspecified phase)
0.6014	Remote Similarity	NPD8165	Discontinued
0.6	Remote Similarity	NPD7714	Approved
0.6	Remote Similarity	NPD5157	Phase 1
0.6	Remote Similarity	NPD7715	Approved
0.6	Remote Similarity	NPD5159	Phase 2
0.6	Remote Similarity	NPD5158	Clinical (unspecified phase)
0.6	Remote Similarity	NPD4687	Approved
0.5985	Remote Similarity	NPD1651	Approved
0.5984	Remote Similarity	NPD5700	Clinical (unspecified phase)
0.5983	Remote Similarity	NPD3980	Approved
0.5983	Remote Similarity	NPD2878	Approved
0.5983	Remote Similarity	NPD3982	Approved
0.5971	Remote Similarity	NPD6966	Discovery
0.5969	Remote Similarity	NPD3867	Phase 2
0.5969	Remote Similarity	NPD4766	Approved
0.5959	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.5956	Remote Similarity	NPD1482	Clinical (unspecified phase)
0.5954	Remote Similarity	NPD5990	Approved
0.5954	Remote Similarity	NPD5991	Approved
0.595	Remote Similarity	NPD6354	Discontinued
0.5944	Remote Similarity	NPD7541	Clinical (unspecified phase)
0.5938	Remote Similarity	NPD2607	Approved
0.5931	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.5931	Remote Similarity	NPD2346	Discontinued
0.5929	Remote Similarity	NPD2846	Clinical (unspecified phase)
0.5929	Remote Similarity	NPD9257	Approved
0.5929	Remote Similarity	NPD9259	Approved
0.5926	Remote Similarity	NPD227	Approved
0.5926	Remote Similarity	NPD225	Approved
0.5923	Remote Similarity	NPD4198	Discontinued
0.5922	Remote Similarity	NPD4137	Phase 3
0.5921	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.5921	Remote Similarity	NPD3226	Approved
0.5917	Remote Similarity	NPD5926	Approved
0.5912	Remote Similarity	NPD5653	Discontinued
0.5902	Remote Similarity	NPD4803	Discontinued
0.5897	Remote Similarity	NPD7058	Phase 2
0.5897	Remote Similarity	NPD7057	Phase 3
0.5887	Remote Similarity	NPD6663	Approved
0.5887	Remote Similarity	NPD5048	Discontinued
0.5882	Remote Similarity	NPD3093	Approved
0.5882	Remote Similarity	NPD182	Clinical (unspecified phase)
0.5878	Remote Similarity	NPD4576	Approved
0.5878	Remote Similarity	NPD405	Clinical (unspecified phase)
0.5878	Remote Similarity	NPD4574	Approved
0.5877	Remote Similarity	NPD4793	Discontinued
0.5872	Remote Similarity	NPD9490	Approved
0.587	Remote Similarity	NPD2798	Approved
0.587	Remote Similarity	NPD4980	Approved
0.5868	Remote Similarity	NPD742	Approved
0.5865	Remote Similarity	NPD4747	Approved
0.5865	Remote Similarity	NPD1245	Approved
0.5859	Remote Similarity	NPD2124	Approved
0.5857	Remote Similarity	NPD6039	Approved
0.5852	Remote Similarity	NPD7437	Approved
0.5852	Remote Similarity	NPD1281	Approved
0.5852	Remote Similarity	NPD7436	Approved
0.5852	Remote Similarity	NPD5618	Discontinued
0.5849	Remote Similarity	NPD5733	Approved

Structure

NPC470252 OpenBabel07101719242D 24 27 0 0 1 0 0 0 0 0999 V2000 0.2588 0.9659 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 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 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 0.7934 -0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 2 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 -2.5981 1.5000 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 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 2 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 -5.1962 2.0000 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 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7172 -0.2261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 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 2 3 1 0 0 0 0 2 6 1 0 0 0 0 4 5 2 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 20 1 0 0 0 0 7 12 2 0 0 0 0 7 14 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 2 0 0 0 0 11 3 1 6 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 20 1 1 0 0 0 17 22 2 0 0 0 0 18 23 2 0 0 0 0 19 24 2 0 0 0 0 20 1 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	57399177
ChEMBL	CHEMBL1917935
ZINC

Physicochemical Properties

Molecular Weight:	322.12
ALogP:	-0.461
MLogP:	3.22
XLogP:	2.335
# Rotatable Bonds:	2
Polar Surface Area:	68.28
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	24

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