NPASS Natural Product

Natural Product: NPC221825

Natural Product ID:	NPC221825
Common Name:	Methyl Dehydroabietate
IUPAC Name:	methyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
Synonyms:	Methyl Dehydroabietate
Molecular Formula:	C21H30O2
Standard InCHIKey:	PGZCJOPTDHWYES-HMXCVIKNSA-N
Standard InCHI:	InChI=1S/C21H30O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20-,21-/m1/s1
Canonical SMILES:	COC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO24568	Spongia zimocca	Species	Spongiidae	Eukaryota	UNPD*
NPO9829	Arnica chamissonis	Species	Asteraceae	Eukaryota	UNPD*
NPO6851	Aplysilla pallida	Species	Darwinellidae	Eukaryota	UNPD*
NPO10310	Cutaneotrichosporon cutaneum	Species	Trichosporonaceae	Eukaryota	UNPD*
NPO25483	Croton cortesianus	Species	Euphorbiaceae	Eukaryota	UNPD*
NPO24479	Phaseolus atropurpureus	Species	Fabaceae	Eukaryota	UNPD*
NPO26799	Vitis heyneana	Species	Vitaceae	Eukaryota	UNPD*
NPO26464	Macaranga indica	Species	Euphorbiaceae	Eukaryota	UNPD*
NPO25880	Sarcococca coriacea	Species	Buxaceae	Eukaryota	UNPD*
NPO7510	Ixora chinensis	Species	Rubiaceae	Eukaryota	TCMID*
NPO14558	Aquilaria sinensis	Species	Thymelaeaceae	Eukaryota	TCMID*
NPO6478	Tubifera ferruginosa	Species	Reticulariaceae	Eukaryota	UNPD*
NPO20800	Pholiota nameko	Species	Strophariaceae	Eukaryota	UNPD*
NPO17593.1	Pinus sylvestris var. hamata	Varieties	Pinaceae	Eukaryota	UNPD*
NPO24299	Litsea laurifolia	Species	Lauraceae	Eukaryota	UNPD*
NPO28466	Torreya nucifera	Species	Taxaceae	Eukaryota	UNPD*
NPO26582	Erigeron sumatrensis	Species	Asteraceae	Eukaryota	UNPD*
NPO30645	Poria cocos	Species	Coriolaceae	Eukaryota	TCM_Taiwan*
NPO25421	Stemodia viscosa	Species	Plantaginaceae	Eukaryota	UNPD*
NPO26279	Premna schimperi	Species	Lamiaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
IC50	5
MIC	7
Others	9

Activity Type	# Activity
Cell Line	8
Organism	7
Others	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT189	Cell Line	Vero	Chlorocebus aethiops	IC50	=	20	ug/ml	10.1016/S0960-894X(01)80236-5
NPT2	Others	Unspecified		Activity	=	0	%	11975480
NPT2	Others	Unspecified		Activity	=	23.2	%	11975480
NPT2	Others	Unspecified		Activity	=	68.3	%	11975480
NPT2	Others	Unspecified		Activity	=	91.6	%	11975480
NPT80	Cell Line	Raji	Homo sapiens	Activity	=	60	%	11975480
NPT189	Cell Line	Vero	Chlorocebus aethiops	IC50	=	36	ug/ml	19892441
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	28	ug/ml	19892441
NPT15	Cell Line	Jurkat	Homo sapiens	IC50	=	21	ug/ml	19892441
NPT189	Cell Line	Vero	Chlorocebus aethiops	Ratio IC50	=	1.3		19892441
NPT189	Cell Line	Vero	Chlorocebus aethiops	Ratio IC50	=	1.7		19892441
NPT189	Cell Line	Vero	Chlorocebus aethiops	CC100	>	50	ug/ml	19892441
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	>	100	ug/ml	20702006
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	62.5	ug/ml	20702006
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	100	ug/ml	20702006
NPT1209	Organism	Pseudomonas fluorescens	Pseudomonas fluorescens	MIC	>	100	ug/ml	20702006
NPT329	Organism	Trichophyton rubrum	Trichophyton rubrum	MIC	>	100	ug/ml	20702006
NPT20	Organism	Candida albicans	Candida albicans	MIC	>	100	ug/ml	20702006
NPT21	Organism	Aspergillus niger	Aspergillus niger	MIC	>	100	ug/ml	20702006
NPT2	Others	Unspecified		Inhibition	=	46.7	%	20934345
NPT2	Others	Unspecified		IC50	=	207000	nM	20934345

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 NPC221825 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	157
0.1-0.2	928
0.2-0.3	1337
0.3-0.4	4631
0.4-0.5	11331
0.5-0.6	10321
0.6-0.7	1845
0.7-0.8	295
0.8-0.85	29
0.85-0.9	8
0.9-0.95	6
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9783	High Similarity	NPC226041
0.9474	High Similarity	NPC133809
0.9474	High Similarity	NPC136810
0.9474	High Similarity	NPC128248
0.9192	High Similarity	NPC94751
0.9192	High Similarity	NPC142326
0.9072	High Similarity	NPC225079
0.8932	High Similarity	NPC280789
0.8725	High Similarity	NPC21929
0.8713	High Similarity	NPC471186
0.8679	High Similarity	NPC221275
0.8654	High Similarity	NPC475002
0.8654	High Similarity	NPC95126
0.8632	High Similarity	NPC125226
0.8617	High Similarity	NPC298115
0.8491	Intermediate Similarity	NPC93287
0.844	Intermediate Similarity	NPC45794
0.8349	Intermediate Similarity	NPC212891
0.8317	Intermediate Similarity	NPC264728
0.8302	Intermediate Similarity	NPC265513
0.8288	Intermediate Similarity	NPC202015
0.8286	Intermediate Similarity	NPC475006
0.8247	Intermediate Similarity	NPC220596
0.8241	Intermediate Similarity	NPC471721
0.8224	Intermediate Similarity	NPC471188
0.8224	Intermediate Similarity	NPC471189
0.8119	Intermediate Similarity	NPC120393
0.81	Intermediate Similarity	NPC469893
0.81	Intermediate Similarity	NPC185208
0.81	Intermediate Similarity	NPC219573
0.8091	Intermediate Similarity	NPC9274
0.8061	Intermediate Similarity	NPC86987
0.8053	Intermediate Similarity	NPC133389
0.8053	Intermediate Similarity	NPC234337
0.8053	Intermediate Similarity	NPC183339
0.8039	Intermediate Similarity	NPC7435
0.802	Intermediate Similarity	NPC469891
0.802	Intermediate Similarity	NPC239185
0.802	Intermediate Similarity	NPC469892
0.802	Intermediate Similarity	NPC469890
0.8018	Intermediate Similarity	NPC105141
0.8018	Intermediate Similarity	NPC242764
0.8	Intermediate Similarity	NPC172925
0.8	Intermediate Similarity	NPC215419
0.7982	Intermediate Similarity	NPC470253
0.7961	Intermediate Similarity	NPC476993
0.7959	Intermediate Similarity	NPC70940
0.7959	Intermediate Similarity	NPC274455
0.7959	Intermediate Similarity	NPC86670
0.7941	Intermediate Similarity	NPC134882
0.7931	Intermediate Similarity	NPC85511
0.7925	Intermediate Similarity	NPC244933
0.7925	Intermediate Similarity	NPC85560
0.7913	Intermediate Similarity	NPC369
0.7913	Intermediate Similarity	NPC293831
0.7909	Intermediate Similarity	NPC326664
0.7876	Intermediate Similarity	NPC254233
0.7857	Intermediate Similarity	NPC9822
0.7843	Intermediate Similarity	NPC265220
0.7843	Intermediate Similarity	NPC324602
0.7818	Intermediate Similarity	NPC469547
0.781	Intermediate Similarity	NPC247976
0.78	Intermediate Similarity	NPC323420
0.7789	Intermediate Similarity	NPC288903
0.7789	Intermediate Similarity	NPC44830
0.7788	Intermediate Similarity	NPC109514
0.7788	Intermediate Similarity	NPC152812
0.7778	Intermediate Similarity	NPC328107
0.7778	Intermediate Similarity	NPC84288
0.7767	Intermediate Similarity	NPC75724
0.7759	Intermediate Similarity	NPC269923
0.7759	Intermediate Similarity	NPC167323
0.7755	Intermediate Similarity	NPC329064
0.7748	Intermediate Similarity	NPC294458
0.7736	Intermediate Similarity	NPC329282
0.7731	Intermediate Similarity	NPC253681
0.7727	Intermediate Similarity	NPC66208
0.7717	Intermediate Similarity	NPC249018
0.7717	Intermediate Similarity	NPC3190
0.7708	Intermediate Similarity	NPC267704
0.7692	Intermediate Similarity	NPC121168
0.7692	Intermediate Similarity	NPC476042
0.7684	Intermediate Similarity	NPC230068
0.7677	Intermediate Similarity	NPC231591
0.7667	Intermediate Similarity	NPC115797
0.7667	Intermediate Similarity	NPC51448
0.7658	Intermediate Similarity	NPC477476
0.7658	Intermediate Similarity	NPC143768
0.7658	Intermediate Similarity	NPC477475
0.7653	Intermediate Similarity	NPC322387
0.7652	Intermediate Similarity	NPC476645
0.7652	Intermediate Similarity	NPC42657
0.7647	Intermediate Similarity	NPC260233
0.7642	Intermediate Similarity	NPC329556
0.7642	Intermediate Similarity	NPC19856
0.7629	Intermediate Similarity	NPC475710
0.7629	Intermediate Similarity	NPC294134
0.7624	Intermediate Similarity	NPC59677
0.7624	Intermediate Similarity	NPC153885
0.7615	Intermediate Similarity	NPC470252
0.7607	Intermediate Similarity	NPC249340
0.7607	Intermediate Similarity	NPC162935
0.7604	Intermediate Similarity	NPC270507
0.76	Intermediate Similarity	NPC26224
0.7596	Intermediate Similarity	NPC49994
0.7593	Intermediate Similarity	NPC37914
0.7593	Intermediate Similarity	NPC100767
0.7589	Intermediate Similarity	NPC67377
0.757	Intermediate Similarity	NPC472221
0.757	Intermediate Similarity	NPC472222
0.7553	Intermediate Similarity	NPC159661
0.7549	Intermediate Similarity	NPC289883
0.7549	Intermediate Similarity	NPC238219
0.7545	Intermediate Similarity	NPC273837
0.7542	Intermediate Similarity	NPC273336
0.7542	Intermediate Similarity	NPC182333
0.7525	Intermediate Similarity	NPC133461
0.7523	Intermediate Similarity	NPC470007
0.7522	Intermediate Similarity	NPC186933
0.7521	Intermediate Similarity	NPC241001
0.75	Intermediate Similarity	NPC323103
0.75	Intermediate Similarity	NPC9180
0.75	Intermediate Similarity	NPC103387
0.75	Intermediate Similarity	NPC100402
0.7479	Intermediate Similarity	NPC307139
0.7479	Intermediate Similarity	NPC318067
0.7479	Intermediate Similarity	NPC77691
0.7478	Intermediate Similarity	NPC222968
0.7478	Intermediate Similarity	NPC80605
0.7478	Intermediate Similarity	NPC228318
0.7478	Intermediate Similarity	NPC323440
0.7474	Intermediate Similarity	NPC157055
0.7474	Intermediate Similarity	NPC127343
0.7455	Intermediate Similarity	NPC318327
0.7453	Intermediate Similarity	NPC469481
0.7451	Intermediate Similarity	NPC155232
0.7447	Intermediate Similarity	NPC103488
0.7436	Intermediate Similarity	NPC238861
0.7436	Intermediate Similarity	NPC77000
0.7436	Intermediate Similarity	NPC478121
0.7429	Intermediate Similarity	NPC145052
0.7429	Intermediate Similarity	NPC271475
0.7411	Intermediate Similarity	NPC218855
0.7407	Intermediate Similarity	NPC56168
0.7398	Intermediate Similarity	NPC131684
0.7383	Intermediate Similarity	NPC474112
0.7368	Intermediate Similarity	NPC474095
0.7368	Intermediate Similarity	NPC217111
0.7368	Intermediate Similarity	NPC473869
0.7364	Intermediate Similarity	NPC27252
0.7364	Intermediate Similarity	NPC203732
0.7364	Intermediate Similarity	NPC112903
0.7364	Intermediate Similarity	NPC472979
0.7355	Intermediate Similarity	NPC470765
0.7353	Intermediate Similarity	NPC475059
0.7353	Intermediate Similarity	NPC475023
0.7345	Intermediate Similarity	NPC242957
0.7345	Intermediate Similarity	NPC287055
0.7345	Intermediate Similarity	NPC128368
0.7345	Intermediate Similarity	NPC306977
0.7345	Intermediate Similarity	NPC206414
0.7339	Intermediate Similarity	NPC243601
0.7333	Intermediate Similarity	NPC12881
0.7333	Intermediate Similarity	NPC140118
0.7333	Intermediate Similarity	NPC469742
0.7333	Intermediate Similarity	NPC477767
0.7333	Intermediate Similarity	NPC473938
0.7328	Intermediate Similarity	NPC61651
0.7321	Intermediate Similarity	NPC133308
0.7315	Intermediate Similarity	NPC475939
0.7315	Intermediate Similarity	NPC474866
0.7315	Intermediate Similarity	NPC471829
0.7315	Intermediate Similarity	NPC472691
0.7304	Intermediate Similarity	NPC260886
0.7297	Intermediate Similarity	NPC64642
0.7297	Intermediate Similarity	NPC472982
0.7297	Intermediate Similarity	NPC149455
0.7295	Intermediate Similarity	NPC171007
0.7295	Intermediate Similarity	NPC190849
0.7295	Intermediate Similarity	NPC5486
0.7295	Intermediate Similarity	NPC473220
0.7295	Intermediate Similarity	NPC470753
0.7295	Intermediate Similarity	NPC473423
0.7292	Intermediate Similarity	NPC121800
0.7292	Intermediate Similarity	NPC285716
0.7292	Intermediate Similarity	NPC17408
0.729	Intermediate Similarity	NPC473325
0.7283	Intermediate Similarity	NPC54269
0.7282	Intermediate Similarity	NPC475057
0.7282	Intermediate Similarity	NPC188844
0.7282	Intermediate Similarity	NPC1682
0.7281	Intermediate Similarity	NPC130591
0.7281	Intermediate Similarity	NPC234637
0.7273	Intermediate Similarity	NPC329705
0.7273	Intermediate Similarity	NPC474111
0.7273	Intermediate Similarity	NPC83409
0.7273	Intermediate Similarity	NPC185763
0.7273	Intermediate Similarity	NPC75432
0.7265	Intermediate Similarity	NPC318173
0.7257	Intermediate Similarity	NPC292834

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC221825 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	162
0.1-0.2	870
0.2-0.3	1009
0.3-0.4	2846
0.4-0.5	2521
0.5-0.6	1360
0.6-0.7	311
0.7-0.8	72
0.8-0.85	10
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8318	Intermediate Similarity	NPD7094	Approved
0.8318	Intermediate Similarity	NPD6858	Approved
0.8283	Intermediate Similarity	NPD1989	Approved
0.8211	Intermediate Similarity	NPD1087	Approved
0.8165	Intermediate Similarity	NPD5951	Approved
0.8163	Intermediate Similarity	NPD1088	Approved
0.8144	Intermediate Similarity	NPD3672	Approved
0.8144	Intermediate Similarity	NPD3673	Approved
0.802	Intermediate Similarity	NPD3495	Discontinued
0.8	Intermediate Similarity	NPD688	Clinical (unspecified phase)
0.7959	Intermediate Similarity	NPD1090	Approved
0.7959	Intermediate Similarity	NPD1086	Approved
0.7959	Intermediate Similarity	NPD1089	Approved
0.79	Intermediate Similarity	NPD1563	Approved
0.7864	Intermediate Similarity	NPD2066	Phase 3
0.7857	Intermediate Similarity	NPD800	Approved
0.7826	Intermediate Similarity	NPD225	Approved
0.7826	Intermediate Similarity	NPD227	Approved
0.7739	Intermediate Similarity	NPD4199	Phase 3
0.7739	Intermediate Similarity	NPD7163	Clinical (unspecified phase)
0.7723	Intermediate Similarity	NPD5122	Clinical (unspecified phase)
0.77	Intermediate Similarity	NPD1239	Approved
0.7692	Intermediate Similarity	NPD7798	Approved
0.7677	Intermediate Similarity	NPD5346	Phase 2
0.7677	Intermediate Similarity	NPD5347	Phase 2
0.767	Intermediate Similarity	NPD1565	Approved
0.767	Intermediate Similarity	NPD1564	Approved
0.767	Intermediate Similarity	NPD1566	Phase 3
0.7647	Intermediate Similarity	NPD6049	Phase 2
0.7647	Intermediate Similarity	NPD1693	Approved
0.7647	Intermediate Similarity	NPD6048	Clinical (unspecified phase)
0.7642	Intermediate Similarity	NPD1930	Approved
0.7642	Intermediate Similarity	NPD1931	Clinical (unspecified phase)
0.7642	Intermediate Similarity	NPD1929	Approved
0.7579	Intermediate Similarity	NPD226	Approved
0.757	Intermediate Similarity	NPD5909	Discontinued
0.7478	Intermediate Similarity	NPD6065	Approved
0.7477	Intermediate Similarity	NPD4141	Clinical (unspecified phase)
0.7475	Intermediate Similarity	NPD4793	Discontinued
0.7456	Intermediate Similarity	NPD3317	Approved
0.7436	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.7398	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7398	Intermediate Similarity	NPD7008	Discontinued
0.7387	Intermediate Similarity	NPD3646	Clinical (unspecified phase)
0.7383	Intermediate Similarity	NPD1932	Approved
0.7368	Intermediate Similarity	NPD4766	Approved
0.7368	Intermediate Similarity	NPD9490	Approved
0.7368	Intermediate Similarity	NPD2629	Approved
0.7328	Intermediate Similarity	NPD7610	Discontinued
0.7297	Intermediate Similarity	NPD6831	Clinical (unspecified phase)
0.7297	Intermediate Similarity	NPD2329	Discontinued
0.7282	Intermediate Similarity	NPD7631	Approved
0.7281	Intermediate Similarity	NPD6010	Discontinued
0.7245	Intermediate Similarity	NPD9491	Approved
0.7227	Intermediate Similarity	NPD7457	Clinical (unspecified phase)
0.7203	Intermediate Similarity	NPD3025	Approved
0.7203	Intermediate Similarity	NPD3024	Approved
0.7184	Intermediate Similarity	NPD7609	Phase 3
0.7168	Intermediate Similarity	NPD3642	Approved
0.7168	Intermediate Similarity	NPD3643	Approved
0.7168	Intermediate Similarity	NPD3644	Approved
0.7167	Intermediate Similarity	NPD5618	Discontinued
0.7167	Intermediate Similarity	NPD1281	Approved
0.7155	Intermediate Similarity	NPD4198	Discontinued
0.7143	Intermediate Similarity	NPD6663	Approved
0.7143	Intermediate Similarity	NPD3019	Approved
0.7143	Intermediate Similarity	NPD7961	Discontinued
0.7119	Intermediate Similarity	NPD7009	Phase 2
0.71	Intermediate Similarity	NPD5734	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD5736	Approved
0.7083	Intermediate Similarity	NPD3026	Approved
0.7083	Intermediate Similarity	NPD3023	Approved
0.708	Intermediate Similarity	NPD4234	Approved
0.708	Intermediate Similarity	NPD4233	Approved
0.708	Intermediate Similarity	NPD1752	Approved
0.708	Intermediate Similarity	NPD1756	Approved
0.7075	Intermediate Similarity	NPD5206	Clinical (unspecified phase)
0.7071	Intermediate Similarity	NPD3971	Phase 1
0.7043	Intermediate Similarity	NPD2607	Approved
0.7018	Intermediate Similarity	NPD2181	Clinical (unspecified phase)
0.7008	Intermediate Similarity	NPD8032	Phase 2
0.7	Intermediate Similarity	NPD2932	Approved
0.6992	Remote Similarity	NPD1283	Approved
0.6991	Remote Similarity	NPD2182	Approved
0.6967	Remote Similarity	NPD3880	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD6685	Approved
0.6961	Remote Similarity	NPD650	Approved
0.6949	Remote Similarity	NPD4574	Approved
0.6949	Remote Similarity	NPD4576	Approved
0.6944	Remote Similarity	NPD5926	Approved
0.6937	Remote Similarity	NPD164	Approved
0.6917	Remote Similarity	NPD5981	Approved
0.6917	Remote Similarity	NPD1651	Approved
0.6885	Remote Similarity	NPD7436	Approved
0.6885	Remote Similarity	NPD6287	Discontinued
0.6885	Remote Similarity	NPD7437	Approved
0.6875	Remote Similarity	NPD5048	Discontinued
0.6866	Remote Similarity	NPD7003	Approved
0.6847	Remote Similarity	NPD5700	Clinical (unspecified phase)
0.6847	Remote Similarity	NPD6647	Phase 2
0.6847	Remote Similarity	NPD5765	Approved
0.6833	Remote Similarity	NPD4479	Discontinued
0.6825	Remote Similarity	NPD7084	Phase 3
0.6822	Remote Similarity	NPD2979	Phase 3
0.6818	Remote Similarity	NPD3135	Clinical (unspecified phase)
0.6814	Remote Similarity	NPD5706	Approved
0.6814	Remote Similarity	NPD5705	Approved
0.6814	Remote Similarity	NPD5704	Approved
0.6803	Remote Similarity	NPD3881	Discontinued
0.6789	Remote Similarity	NPD253	Approved
0.6783	Remote Similarity	NPD1317	Discontinued
0.6752	Remote Similarity	NPD1279	Clinical (unspecified phase)
0.6744	Remote Similarity	NPD7714	Approved
0.6744	Remote Similarity	NPD7715	Approved
0.6729	Remote Similarity	NPD1202	Approved
0.6727	Remote Similarity	NPD1238	Approved
0.6727	Remote Similarity	NPD3097	Clinical (unspecified phase)
0.6695	Remote Similarity	NPD1370	Approved
0.6695	Remote Similarity	NPD3598	Phase 3
0.6695	Remote Similarity	NPD2650	Approved
0.6695	Remote Similarity	NPD2652	Approved
0.6695	Remote Similarity	NPD1371	Approved
0.6695	Remote Similarity	NPD1374	Approved
0.6695	Remote Similarity	NPD1373	Approved
0.6694	Remote Similarity	NPD6637	Approved
0.6694	Remote Similarity	NPD2617	Discontinued
0.6667	Remote Similarity	NPD4544	Approved
0.6667	Remote Similarity	NPD3797	Approved
0.6667	Remote Similarity	NPD4094	Approved
0.6641	Remote Similarity	NPD7055	Discontinued
0.6639	Remote Similarity	NPD6994	Approved
0.6639	Remote Similarity	NPD6993	Approved
0.6638	Remote Similarity	NPD2067	Discontinued
0.6638	Remote Similarity	NPD5278	Discontinued
0.6636	Remote Similarity	NPD1508	Approved
0.6612	Remote Similarity	NPD2115	Approved
0.6612	Remote Similarity	NPD2117	Pre-registration
0.6612	Remote Similarity	NPD2116	Approved
0.66	Remote Similarity	NPD1507	Clinical (unspecified phase)
0.6585	Remote Similarity	NPD5305	Approved
0.6585	Remote Similarity	NPD5306	Approved
0.6585	Remote Similarity	NPD2345	Approved
0.6581	Remote Similarity	NPD5927	Discontinued
0.6579	Remote Similarity	NPD1018	Approved
0.6574	Remote Similarity	NPD1066	Discontinued
0.6567	Remote Similarity	NPD2531	Phase 2
0.6567	Remote Similarity	NPD2438	Suspended
0.6557	Remote Similarity	NPD3798	Phase 3
0.6557	Remote Similarity	NPD2994	Approved
0.6549	Remote Similarity	NPD5738	Clinical (unspecified phase)
0.6545	Remote Similarity	NPD4657	Approved
0.6545	Remote Similarity	NPD4655	Approved
0.6541	Remote Similarity	NPD3934	Clinical (unspecified phase)
0.6538	Remote Similarity	NPD9257	Approved
0.6538	Remote Similarity	NPD9259	Approved
0.6535	Remote Similarity	NPD6563	Approved
0.6535	Remote Similarity	NPD942	Approved
0.6535	Remote Similarity	NPD6564	Approved
0.6535	Remote Similarity	NPD6565	Approved
0.6532	Remote Similarity	NPD4879	Approved
0.6532	Remote Similarity	NPD2956	Clinical (unspecified phase)
0.6529	Remote Similarity	NPD5162	Approved
0.6525	Remote Similarity	NPD6912	Phase 3
0.6525	Remote Similarity	NPD1609	Clinical (unspecified phase)
0.6504	Remote Similarity	NPD3032	Approved
0.6504	Remote Similarity	NPD3030	Approved
0.6504	Remote Similarity	NPD5585	Approved
0.6504	Remote Similarity	NPD5691	Approved
0.6504	Remote Similarity	NPD3031	Approved
0.6504	Remote Similarity	NPD1855	Clinical (unspecified phase)
0.6496	Remote Similarity	NPD5239	Approved
0.6496	Remote Similarity	NPD5235	Approved
0.6496	Remote Similarity	NPD5236	Approved
0.6496	Remote Similarity	NPD8166	Discontinued
0.6496	Remote Similarity	NPD5240	Approved
0.6496	Remote Similarity	NPD5237	Approved
0.6493	Remote Similarity	NPD7305	Phase 1
0.6486	Remote Similarity	NPD9495	Approved
0.648	Remote Similarity	NPD4806	Approved
0.648	Remote Similarity	NPD4807	Approved
0.6462	Remote Similarity	NPD6966	Discovery
0.646	Remote Similarity	NPD6027	Approved
0.646	Remote Similarity	NPD6024	Approved
0.6455	Remote Similarity	NPD1843	Approved
0.6452	Remote Similarity	NPD4626	Approved
0.6439	Remote Similarity	NPD4140	Approved
0.6429	Remote Similarity	NPD3972	Approved
0.6423	Remote Similarity	NPD3091	Approved
0.6423	Remote Similarity	NPD7741	Discontinued
0.6417	Remote Similarity	NPD4869	Clinical (unspecified phase)
0.6417	Remote Similarity	NPD1280	Clinical (unspecified phase)
0.6415	Remote Similarity	NPD1101	Approved
0.6403	Remote Similarity	NPD7236	Approved
0.64	Remote Similarity	NPD4136	Approved
0.64	Remote Similarity	NPD4135	Approved
0.64	Remote Similarity	NPD2946	Phase 2
0.64	Remote Similarity	NPD4106	Approved
0.6397	Remote Similarity	NPD3935	Phase 3
0.6396	Remote Similarity	NPD9566	Approved
0.6383	Remote Similarity	NPD6273	Approved

Structure

CID221825 OpenBabel06191716012D 23 25 0 0 1 0 0 0 0 0999 V2000 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 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 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 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 4.3301 0.5000 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 3.4641 -0.0000 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 -1.0000 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 2.0000 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 4.3301 1.5000 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 2.5981 0.5000 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 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 1 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 -1.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 5 23 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 17 20 1 0 0 0 0 18 20 1 6 0 0 0 18 21 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 3 1 6 0 0 0 21 4 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	14697
ChEMBL	CHEMBL12798
ZINC

Physicochemical Properties

Molecular Weight:	314.22
ALogP:	1.1524
MLogP:	3.55
XLogP:	8.267
# Rotatable Bonds:	8
Polar Surface Area:	26.3
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	23

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