NPASS Natural Product

Natural Product: NPC170718

Natural Product ID:	NPC170718
Common Name:	Ferutinin
IUPAC Name:	[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate
Synonyms:	Ferutinin; Jaeschkeanadiol P-Hydroxybenzoate
Molecular Formula:	C22H30O4
Standard InCHIKey:	CYSHNJQMYORNJI-YUVXSKOASA-N
Standard InCHI:	InChI=1S/C22H30O4/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-5-7-17(23)8-6-16/h5-9,14,18-19,23,25H,10-13H2,1-4H3/t18-,19+,21-,22+/m0/s1
Canonical SMILES:	CC1=CC[C@@]2([C@@H]([C@H](C1)OC(=O)c1ccc(cc1)O)[C@](CC2)(O)C(C)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
NPO33190	ferula hermonis	Species	Apiaceae	Eukaryota				PMID[11277769]

Biological Activity

Activity Type	# Activity
IC50	9
MIC	5
Others	9

Activity Type	# Activity
Cell Line	8
Individual Protein	6
Organism	7
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT81	Cell Line	A549	Homo sapiens	IC50	>	100000	nM	23848163
NPT165	Cell Line	HeLa	Homo sapiens	IC50	>	100000	nM	15745799
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	53.4	%	15043440
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	100000	nM	10.6019/CHEMBL1201861
NPT108	Individual Protein	Estrogen receptor alpha	Homo sapiens	Activity	=	10	%	26653328
NPT248	Individual Protein	Estrogen receptor beta	Homo sapiens	Activity	=	10	%	26653328
NPT2	Others	Unspecified		IC50	>	100000	nM	15104487
NPT111	Cell Line	K562	Homo sapiens	IC50	>	100000	nM	9213587
NPT15	Cell Line	Jurkat	Homo sapiens	IC50	>	100000	nM	17685651
NPT2	Others	Unspecified		IC50	>	100000	nM	24140949
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	71.1	%	18183025
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	-146.8	%	18183025
NPT273	Individual Protein	Phosphodiesterase 5A	Homo sapiens	Inhibition	=	-7	%	20624681
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IC50	=	3.5	ug/ml	18809945
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IC50	=	4	ug/ml	18809945
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	6.25	ug/ml	18809945
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	MIC	=	6.25	ug/ml	18809945
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	MIC	=	6.25	ug/ml	20350950
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	6.25	ug/ml	20350950
NPT86	Organism	Mycobacterium intracellulare	Mycobacterium intracellulare	MIC	=	6.25	ug/ml	20350950
NPT108	Individual Protein	Estrogen receptor alpha	Homo sapiens	Activity	=	0.5	%	18490506
NPT67	Individual Protein	Cholinesterase	Equus caballus	Inhibition	=	2.6	%	21524573
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	0.22	%	25442304

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 NPC170718 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	203
0.1-0.2	910
0.2-0.3	1717
0.3-0.4	3685
0.4-0.5	7550
0.5-0.6	5806
0.6-0.7	7823
0.7-0.8	3095
0.8-0.85	91
0.85-0.9	5
0.9-0.95	4
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9481	High Similarity	NPC51181
0.9237	High Similarity	NPC194979
0.9008	High Similarity	NPC204579
0.9008	High Similarity	NPC110211
0.8951	High Similarity	NPC161955
0.8788	High Similarity	NPC49938
0.8571	High Similarity	NPC289021
0.8571	High Similarity	NPC158546
0.8514	High Similarity	NPC478235
0.8478	Intermediate Similarity	NPC302844
0.8462	Intermediate Similarity	NPC27633
0.8462	Intermediate Similarity	NPC94298
0.8435	Intermediate Similarity	NPC478234
0.8435	Intermediate Similarity	NPC279442
0.8433	Intermediate Similarity	NPC184219
0.8406	Intermediate Similarity	NPC125153
0.8406	Intermediate Similarity	NPC233692
0.8392	Intermediate Similarity	NPC469911
0.8333	Intermediate Similarity	NPC229354
0.8321	Intermediate Similarity	NPC2596
0.8321	Intermediate Similarity	NPC473744
0.8311	Intermediate Similarity	NPC478236
0.8309	Intermediate Similarity	NPC472706
0.8308	Intermediate Similarity	NPC131192
0.8298	Intermediate Similarity	NPC202729
0.8286	Intermediate Similarity	NPC311492
0.8286	Intermediate Similarity	NPC28836
0.8284	Intermediate Similarity	NPC67300
0.8273	Intermediate Similarity	NPC473777
0.8273	Intermediate Similarity	NPC239358
0.8273	Intermediate Similarity	NPC233860
0.8261	Intermediate Similarity	NPC272946
0.8243	Intermediate Similarity	NPC66991
0.8239	Intermediate Similarity	NPC27721
0.8231	Intermediate Similarity	NPC208293
0.8214	Intermediate Similarity	NPC472248
0.8205	Intermediate Similarity	NPC161151
0.8182	Intermediate Similarity	NPC477592
0.8176	Intermediate Similarity	NPC286038
0.8162	Intermediate Similarity	NPC221798
0.8148	Intermediate Similarity	NPC472703
0.8146	Intermediate Similarity	NPC194705
0.8133	Intermediate Similarity	NPC117346
0.8133	Intermediate Similarity	NPC267469
0.8133	Intermediate Similarity	NPC35160
0.8133	Intermediate Similarity	NPC87630
0.8133	Intermediate Similarity	NPC240592
0.8133	Intermediate Similarity	NPC116292
0.8133	Intermediate Similarity	NPC179128
0.8133	Intermediate Similarity	NPC162569
0.8125	Intermediate Similarity	NPC477593
0.8121	Intermediate Similarity	NPC477483
0.8121	Intermediate Similarity	NPC325032
0.8116	Intermediate Similarity	NPC121104
0.8106	Intermediate Similarity	NPC122117
0.8105	Intermediate Similarity	NPC159692
0.8099	Intermediate Similarity	NPC477594
0.8099	Intermediate Similarity	NPC477367
0.8099	Intermediate Similarity	NPC200154
0.8099	Intermediate Similarity	NPC232888
0.8095	Intermediate Similarity	NPC473281
0.8095	Intermediate Similarity	NPC77922
0.8088	Intermediate Similarity	NPC472704
0.8085	Intermediate Similarity	NPC477364
0.8082	Intermediate Similarity	NPC477595
0.8082	Intermediate Similarity	NPC153214
0.8071	Intermediate Similarity	NPC72915
0.8069	Intermediate Similarity	NPC474303
0.8069	Intermediate Similarity	NPC473497
0.8069	Intermediate Similarity	NPC475413
0.8069	Intermediate Similarity	NPC242355
0.8067	Intermediate Similarity	NPC17600
0.8067	Intermediate Similarity	NPC96599
0.8056	Intermediate Similarity	NPC70380
0.8056	Intermediate Similarity	NPC473301
0.8056	Intermediate Similarity	NPC119542
0.8043	Intermediate Similarity	NPC475236
0.8042	Intermediate Similarity	NPC477596
0.8039	Intermediate Similarity	NPC470102
0.8038	Intermediate Similarity	NPC211592
0.8028	Intermediate Similarity	NPC477359
0.8028	Intermediate Similarity	NPC114116
0.8028	Intermediate Similarity	NPC477368
0.8028	Intermediate Similarity	NPC472250
0.8027	Intermediate Similarity	NPC186296
0.8015	Intermediate Similarity	NPC291189
0.8015	Intermediate Similarity	NPC69403
0.8014	Intermediate Similarity	NPC154262
0.8014	Intermediate Similarity	NPC137501
0.8014	Intermediate Similarity	NPC159387
0.8014	Intermediate Similarity	NPC7518
0.8013	Intermediate Similarity	NPC52931
0.8	Intermediate Similarity	NPC214246
0.8	Intermediate Similarity	NPC212693
0.8	Intermediate Similarity	NPC33144
0.8	Intermediate Similarity	NPC475508
0.8	Intermediate Similarity	NPC82712
0.8	Intermediate Similarity	NPC94248
0.8	Intermediate Similarity	NPC191835
0.8	Intermediate Similarity	NPC478200
0.7987	Intermediate Similarity	NPC97188
0.7987	Intermediate Similarity	NPC472807
0.7986	Intermediate Similarity	NPC474726
0.7986	Intermediate Similarity	NPC475955
0.7985	Intermediate Similarity	NPC61779
0.7975	Intermediate Similarity	NPC109990
0.7973	Intermediate Similarity	NPC271451
0.7973	Intermediate Similarity	NPC296659
0.7973	Intermediate Similarity	NPC469615
0.7973	Intermediate Similarity	NPC202391
0.7972	Intermediate Similarity	NPC475262
0.7972	Intermediate Similarity	NPC270364
0.7972	Intermediate Similarity	NPC265459
0.7972	Intermediate Similarity	NPC290833
0.7971	Intermediate Similarity	NPC137416
0.7961	Intermediate Similarity	NPC37642
0.7959	Intermediate Similarity	NPC45307
0.7959	Intermediate Similarity	NPC313123
0.7959	Intermediate Similarity	NPC478201
0.7959	Intermediate Similarity	NPC472035
0.7959	Intermediate Similarity	NPC478217
0.7958	Intermediate Similarity	NPC323379
0.7958	Intermediate Similarity	NPC327204
0.7958	Intermediate Similarity	NPC477407
0.7933	Intermediate Similarity	NPC473149
0.7933	Intermediate Similarity	NPC469498
0.7931	Intermediate Similarity	NPC71256
0.7931	Intermediate Similarity	NPC9905
0.7922	Intermediate Similarity	NPC478232
0.7919	Intermediate Similarity	NPC469683
0.7917	Intermediate Similarity	NPC285221
0.7917	Intermediate Similarity	NPC142027
0.7917	Intermediate Similarity	NPC194769
0.7917	Intermediate Similarity	NPC27407
0.7914	Intermediate Similarity	NPC95309
0.7911	Intermediate Similarity	NPC145847
0.791	Intermediate Similarity	NPC161943
0.791	Intermediate Similarity	NPC474890
0.791	Intermediate Similarity	NPC273282
0.7908	Intermediate Similarity	NPC11892
0.7908	Intermediate Similarity	NPC475093
0.7905	Intermediate Similarity	NPC478250
0.7902	Intermediate Similarity	NPC477280
0.7902	Intermediate Similarity	NPC134937
0.7902	Intermediate Similarity	NPC19719
0.7902	Intermediate Similarity	NPC477281
0.7902	Intermediate Similarity	NPC324898
0.7902	Intermediate Similarity	NPC298547
0.7895	Intermediate Similarity	NPC327962
0.7891	Intermediate Similarity	NPC158472
0.7891	Intermediate Similarity	NPC172311
0.7883	Intermediate Similarity	NPC475192
0.7881	Intermediate Similarity	NPC125033
0.7877	Intermediate Similarity	NPC472602
0.7877	Intermediate Similarity	NPC234548
0.7877	Intermediate Similarity	NPC162613
0.7877	Intermediate Similarity	NPC248287
0.7877	Intermediate Similarity	NPC221104
0.7877	Intermediate Similarity	NPC251294
0.7877	Intermediate Similarity	NPC87934
0.7872	Intermediate Similarity	NPC226855
0.7872	Intermediate Similarity	NPC288290
0.7872	Intermediate Similarity	NPC42234
0.7863	Intermediate Similarity	NPC17693
0.7862	Intermediate Similarity	NPC291454
0.7862	Intermediate Similarity	NPC86772
0.7862	Intermediate Similarity	NPC156892
0.7852	Intermediate Similarity	NPC251062
0.7852	Intermediate Similarity	NPC194938
0.7852	Intermediate Similarity	NPC122491
0.7852	Intermediate Similarity	NPC478202
0.7852	Intermediate Similarity	NPC32
0.7852	Intermediate Similarity	NPC184464
0.7847	Intermediate Similarity	NPC279637
0.7847	Intermediate Similarity	NPC149401
0.7847	Intermediate Similarity	NPC472247
0.7847	Intermediate Similarity	NPC194970
0.7843	Intermediate Similarity	NPC475379
0.7843	Intermediate Similarity	NPC140133
0.7838	Intermediate Similarity	NPC1704
0.7838	Intermediate Similarity	NPC95449
0.7838	Intermediate Similarity	NPC158634
0.7838	Intermediate Similarity	NPC184053
0.7838	Intermediate Similarity	NPC53649
0.7838	Intermediate Similarity	NPC67650
0.7838	Intermediate Similarity	NPC470842
0.7832	Intermediate Similarity	NPC476389
0.7826	Intermediate Similarity	NPC174991
0.7823	Intermediate Similarity	NPC105456
0.7823	Intermediate Similarity	NPC139634
0.7823	Intermediate Similarity	NPC187566
0.7821	Intermediate Similarity	NPC475378
0.7817	Intermediate Similarity	NPC327457
0.7817	Intermediate Similarity	NPC86774
0.7808	Intermediate Similarity	NPC276652
0.7808	Intermediate Similarity	NPC301915
0.7808	Intermediate Similarity	NPC325805
0.7808	Intermediate Similarity	NPC187826
0.7808	Intermediate Similarity	NPC272523
0.7808	Intermediate Similarity	NPC261292

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC170718 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	204
0.1-0.2	777
0.2-0.3	1436
0.3-0.4	2374
0.4-0.5	2260
0.5-0.6	1513
0.6-0.7	511
0.7-0.8	84
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
0.8462	Intermediate Similarity	NPD9545	Approved
0.8082	Intermediate Similarity	NPD4628	Phase 3
0.7943	Intermediate Similarity	NPD3764	Approved
0.7786	Intermediate Similarity	NPD6007	Clinical (unspecified phase)
0.7697	Intermediate Similarity	NPD6273	Approved
0.7655	Intermediate Similarity	NPD230	Phase 1
0.7651	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7639	Intermediate Similarity	NPD6663	Approved
0.7616	Intermediate Similarity	NPD7236	Approved
0.7615	Intermediate Similarity	NPD9265	Clinical (unspecified phase)
0.7606	Intermediate Similarity	NPD5736	Approved
0.7517	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7517	Intermediate Similarity	NPD6004	Phase 3
0.7517	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7517	Intermediate Similarity	NPD6005	Phase 3
0.7517	Intermediate Similarity	NPD6002	Phase 3
0.75	Intermediate Similarity	NPD9493	Approved
0.7467	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7425	Intermediate Similarity	NPD7685	Pre-registration
0.7403	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD6599	Discontinued
0.7383	Intermediate Similarity	NPD7033	Discontinued
0.7376	Intermediate Similarity	NPD3972	Approved
0.7372	Intermediate Similarity	NPD7239	Suspended
0.7351	Intermediate Similarity	NPD1549	Phase 2
0.7347	Intermediate Similarity	NPD1240	Approved
0.7338	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7313	Intermediate Similarity	NPD2181	Clinical (unspecified phase)
0.7292	Intermediate Similarity	NPD5647	Approved
0.729	Intermediate Similarity	NPD2534	Approved
0.729	Intermediate Similarity	NPD2533	Approved
0.729	Intermediate Similarity	NPD2532	Approved
0.7285	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7285	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD1876	Approved
0.7267	Intermediate Similarity	NPD2799	Discontinued
0.7267	Intermediate Similarity	NPD1510	Phase 2
0.7255	Intermediate Similarity	NPD3750	Approved
0.7255	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7254	Intermediate Similarity	NPD1608	Approved
0.725	Intermediate Similarity	NPD5761	Phase 2
0.725	Intermediate Similarity	NPD5760	Phase 2
0.7248	Intermediate Similarity	NPD1607	Approved
0.7233	Intermediate Similarity	NPD7411	Suspended
0.7226	Intermediate Similarity	NPD6799	Approved
0.7222	Intermediate Similarity	NPD6362	Approved
0.7222	Intermediate Similarity	NPD7075	Discontinued
0.7219	Intermediate Similarity	NPD2935	Discontinued
0.7215	Intermediate Similarity	NPD7458	Discontinued
0.7208	Intermediate Similarity	NPD6190	Approved
0.7181	Intermediate Similarity	NPD6355	Discontinued
0.7151	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD7003	Approved
0.7143	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD8166	Discontinued
0.7143	Intermediate Similarity	NPD7819	Suspended
0.7133	Intermediate Similarity	NPD6653	Approved
0.7133	Intermediate Similarity	NPD9717	Approved
0.7115	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD4140	Approved
0.7105	Intermediate Similarity	NPD2796	Approved
0.7103	Intermediate Similarity	NPD2797	Approved
0.7099	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD3268	Approved
0.7081	Intermediate Similarity	NPD6801	Discontinued
0.707	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.707	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD4380	Phase 2
0.7055	Intermediate Similarity	NPD7057	Phase 3
0.7055	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD7768	Phase 2
0.7055	Intermediate Similarity	NPD7058	Phase 2
0.7042	Intermediate Similarity	NPD17	Approved
0.7042	Intermediate Similarity	NPD2932	Approved
0.7042	Intermediate Similarity	NPD3019	Approved
0.7037	Intermediate Similarity	NPD2182	Approved
0.7032	Intermediate Similarity	NPD4110	Phase 3
0.7032	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7027	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD6651	Approved
0.7018	Intermediate Similarity	NPD6764	Approved
0.7018	Intermediate Similarity	NPD6765	Approved
0.7015	Intermediate Similarity	NPD3134	Approved
0.7012	Intermediate Similarity	NPD3749	Approved
0.6993	Remote Similarity	NPD1551	Phase 2
0.6988	Remote Similarity	NPD8127	Discontinued
0.6987	Remote Similarity	NPD3887	Approved
0.6986	Remote Similarity	NPD1203	Approved
0.6982	Remote Similarity	NPD7799	Discontinued
0.6978	Remote Similarity	NPD690	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD2800	Approved
0.6964	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD6832	Phase 2
0.6948	Remote Similarity	NPD2344	Approved
0.6933	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD4308	Phase 3
0.6928	Remote Similarity	NPD3748	Approved
0.6923	Remote Similarity	NPD1778	Approved
0.6912	Remote Similarity	NPD74	Approved
0.6912	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6912	Remote Similarity	NPD9266	Approved
0.6909	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6906	Remote Similarity	NPD1241	Discontinued
0.6901	Remote Similarity	NPD7741	Discontinued
0.6901	Remote Similarity	NPD3091	Approved
0.6897	Remote Similarity	NPD9269	Phase 2
0.6892	Remote Similarity	NPD9494	Approved
0.6889	Remote Similarity	NPD6685	Approved
0.6883	Remote Similarity	NPD6100	Approved
0.6883	Remote Similarity	NPD6099	Approved
0.6879	Remote Similarity	NPD2354	Approved
0.6875	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD1164	Approved
0.6871	Remote Similarity	NPD1934	Approved
0.6871	Remote Similarity	NPD3094	Phase 2
0.6867	Remote Similarity	NPD6798	Discontinued
0.6864	Remote Similarity	NPD3451	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD6784	Approved
0.6857	Remote Similarity	NPD6785	Approved
0.6853	Remote Similarity	NPD9268	Approved
0.6852	Remote Similarity	NPD7028	Phase 2
0.6848	Remote Similarity	NPD7497	Discontinued
0.6848	Remote Similarity	NPD3882	Suspended
0.6842	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD5844	Phase 1
0.6842	Remote Similarity	NPD5124	Phase 1
0.6839	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6839	Remote Similarity	NPD5763	Approved
0.6839	Remote Similarity	NPD5762	Approved
0.6838	Remote Similarity	NPD9263	Approved
0.6838	Remote Similarity	NPD9264	Approved
0.6838	Remote Similarity	NPD1358	Approved
0.6838	Remote Similarity	NPD9267	Approved
0.6828	Remote Similarity	NPD3092	Approved
0.6828	Remote Similarity	NPD422	Phase 1
0.6824	Remote Similarity	NPD6085	Phase 2
0.6824	Remote Similarity	NPD2798	Approved
0.6824	Remote Similarity	NPD5740	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD8032	Phase 2
0.6821	Remote Similarity	NPD6233	Phase 2
0.6818	Remote Similarity	NPD8434	Phase 2
0.6803	Remote Similarity	NPD1283	Approved
0.68	Remote Similarity	NPD7008	Discontinued
0.6791	Remote Similarity	NPD6647	Phase 2
0.6791	Remote Similarity	NPD5738	Clinical (unspecified phase)
0.679	Remote Similarity	NPD3455	Phase 2
0.679	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD7199	Phase 2
0.6783	Remote Similarity	NPD1894	Discontinued
0.6781	Remote Similarity	NPD1481	Phase 2
0.6779	Remote Similarity	NPD2861	Phase 2
0.6774	Remote Similarity	NPD5408	Approved
0.6774	Remote Similarity	NPD5406	Approved
0.6774	Remote Similarity	NPD5404	Approved
0.6774	Remote Similarity	NPD5405	Approved
0.6772	Remote Similarity	NPD2309	Approved
0.677	Remote Similarity	NPD920	Approved
0.677	Remote Similarity	NPD5403	Approved
0.6763	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6759	Remote Similarity	NPD7457	Clinical (unspecified phase)
0.6759	Remote Similarity	NPD3847	Discontinued
0.6759	Remote Similarity	NPD3496	Discontinued
0.6757	Remote Similarity	NPD3267	Approved
0.6757	Remote Similarity	NPD3266	Approved
0.6755	Remote Similarity	NPD1296	Phase 2
0.6753	Remote Similarity	NPD4978	Clinical (unspecified phase)
0.6752	Remote Similarity	NPD1243	Approved
0.6746	Remote Similarity	NPD6232	Discontinued
0.6741	Remote Similarity	NPD164	Approved
0.6738	Remote Similarity	NPD2629	Approved
0.6731	Remote Similarity	NPD7266	Discontinued
0.6731	Remote Similarity	NPD2353	Approved
0.6731	Remote Similarity	NPD2355	Clinical (unspecified phase)
0.673	Remote Similarity	NPD7440	Discontinued
0.673	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6725	Remote Similarity	NPD7473	Discontinued
0.6712	Remote Similarity	NPD1535	Discovery
0.6711	Remote Similarity	NPD4624	Approved
0.6711	Remote Similarity	NPD4062	Phase 3
0.6711	Remote Similarity	NPD1019	Discontinued
0.671	Remote Similarity	NPD651	Clinical (unspecified phase)
0.6708	Remote Similarity	NPD9509	Clinical (unspecified phase)
0.6708	Remote Similarity	NPD2186	Approved
0.6706	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6692	Remote Similarity	NPD1238	Approved
0.6691	Remote Similarity	NPD5048	Discontinued
0.669	Remote Similarity	NPD4626	Approved
0.669	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.669	Remote Similarity	NPD4059	Approved
0.669	Remote Similarity	NPD3095	Discontinued
0.6689	Remote Similarity	NPD7095	Approved
0.6689	Remote Similarity	NPD3225	Approved
0.6688	Remote Similarity	NPD5958	Discontinued
0.6688	Remote Similarity	NPD4534	Discontinued
0.6688	Remote Similarity	NPD6353	Approved
0.6687	Remote Similarity	NPD3817	Phase 2
0.6687	Remote Similarity	NPD3226	Approved
0.6686	Remote Similarity	NPD3818	Discontinued

Structure

NPC170718 OpenBabel07101718242D 26 28 0 0 1 0 0 0 0 0999 V2000 -2.4790 0.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3291 -1.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4323 4.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0145 2.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1280 1.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2918 0.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9641 1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1280 -0.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8071 2.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2898 2.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4928 0.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9137 -0.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8555 2.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9233 -0.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1477 3.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2918 1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9641 0.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 1.5093 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0144 0.9654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4556 1.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9371 1.2500 0.0000 C 0 0 2 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 -5.8003 -0.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4556 2.4748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4059 -0.8761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6195 1.0265 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 3 15 1 0 0 0 0 5 7 1 0 0 0 0 5 16 2 0 0 0 0 6 8 2 0 0 0 0 6 16 1 0 0 0 0 7 17 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 22 1 0 0 0 0 16 20 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 1 0 0 0 19 21 1 6 0 0 0 19 22 1 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 21 4 1 6 0 0 0 22 25 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	354654
ChEMBL	CHEMBL465040
ZINC

Physicochemical Properties

Molecular Weight:	358.21
ALogP:	1.0796
MLogP:	3.44
XLogP:	4.594
# Rotatable Bonds:	10
Polar Surface Area:	66.76
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	26

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