NPASS Natural Product

Natural Product: NPC150227

Natural Product ID:	NPC150227
Common Name:	Monocerin
IUPAC Name:	(2S,3aR,9bR)-6-hydroxy-7,8-dimethoxy-2-propyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one
Synonyms:	Monocerin
Molecular Formula:	C16H20O6
Standard InCHIKey:	VAYQNUBOZLPGDH-OLXJLDBKSA-N
Standard InCHI:	InChI=1S/C16H20O6/c1-4-5-8-6-11-14(21-8)9-7-10(19-2)15(20-3)13(17)12(9)16(18)22-11/h7-8,11,14,17H,4-6H2,1-3H3/t8-,11+,14+/m0/s1
Canonical SMILES:	CCC[C@H]1C[C@@H]2[C@H](O1)c1cc(OC)c(c(c1C(=O)O2)O)OC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO26640	Cinnamomum reticulatum	Species	Lauraceae	Eukaryota	UNPD*
NPO30056	Exserohilum rostratum	Species	Pleosporaceae	Eukaryota	PMID[18774863]
NPO16252	Microdochium bolleyi	Species	Microdochiaceae	Eukaryota	PMID[18510362]
NPO32863	colletotrichum sp.	Species	Glomerellaceae	Eukaryota	PMID[21174408]
NPO26804	Xanthoparmelia metastrigosa	Species	Parmeliaceae	Eukaryota	UNPD*
NPO24785	Helichrysum herbaceum	Species	Asteraceae	Eukaryota	UNPD*
NPO25497	Colletotrichum lindemuthianum	Species	Glomerellaceae	Eukaryota	UNPD*
NPO13022	Artemisia subchrysolepis	Species	Asteraceae	Eukaryota	UNPD*
NPO26034	Cullumia bisulca	Species	Asteraceae	Eukaryota	UNPD*
NPO24499	Grindelia stricta	Species	Asteraceae	Eukaryota	UNPD*
NPO31360	Colletotrichum	Genus	Glomerellaceae	Eukaryota	PMID[21174408]

Biological Activity

Activity Type	# Activity
IC50	11
Others	4

Activity Type	# Activity
Cell Line	4
Individual Protein	2
Organism	5
Others	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT485	Organism	Plasmodium falciparum (isolate K1 / Thailand)	Plasmodium falciparum K1	IC50	=	680	nM	18774863
NPT19	Organism	Escherichia coli	Escherichia coli	IZ	=	10	mm	18510362
NPT1230	Organism	Bacillus megaterium	Bacillus megaterium	IZ	=	6	mm	18510362
NPT1231	Organism	Microbotryum violaceum	Microbotryum violaceum	IZ	=	23	mm	18510362
NPT1234	Organism	Chlorella fusca	Chlorella fusca	IZ	=	8	mm	18510362
NPT2	Others	Unspecified		IC50	>	162100	nM	21174408
NPT65	Cell Line	HepG2	Homo sapiens	IC50	>	162100	nM	21174408
NPT81	Cell Line	A549	Homo sapiens	IC50	>	162100	nM	21174408
NPT793	Cell Line	MOLT-3	Homo sapiens	IC50	=	153000	nM	21174408
NPT441	Individual Protein	Cytochrome P450 19A1	Homo sapiens	IC50	>	16200	nM	21174408
NPT1	Others	Radical scavenging activity		IC50	>	324000	nM	21174408
NPT2	Others	Unspecified		IC50	>	648000	nM	21174408
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	130000	nM	21174408
NPT967	Individual Protein	Xanthine dehydrogenase	Homo sapiens	IC50	>	648000	nM	21174408
NPT2	Others	Unspecified		IC50	=	10800	nM	21174408

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 NPC150227 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	259
0.1-0.2	1055
0.2-0.3	2279
0.3-0.4	4822
0.4-0.5	7421
0.5-0.6	3393
0.6-0.7	3230
0.7-0.8	5174
0.8-0.85	2324
0.85-0.9	866
0.9-0.95	57
0.95-1	9

Similarity Score	Similarity Level	Natural Product ID
0.9933	High Similarity	NPC84935
0.9933	High Similarity	NPC77679
0.9933	High Similarity	NPC190020
0.9932	High Similarity	NPC199926
0.9799	High Similarity	NPC82592
0.9799	High Similarity	NPC79998
0.9799	High Similarity	NPC16082
0.9732	High Similarity	NPC281477
0.9662	High Similarity	NPC96501
0.9474	High Similarity	NPC227062
0.9338	High Similarity	NPC200773
0.9338	High Similarity	NPC240768
0.9338	High Similarity	NPC215921
0.9338	High Similarity	NPC473732
0.9338	High Similarity	NPC70016
0.929	High Similarity	NPC200594
0.9276	High Similarity	NPC475116
0.9276	High Similarity	NPC295646
0.9262	High Similarity	NPC85734
0.9262	High Similarity	NPC32058
0.9257	High Similarity	NPC27106
0.9241	High Similarity	NPC472452
0.9236	High Similarity	NPC475985
0.9221	High Similarity	NPC54928
0.9216	High Similarity	NPC197188
0.9216	High Similarity	NPC116850
0.9216	High Similarity	NPC43872
0.9216	High Similarity	NPC291510
0.9216	High Similarity	NPC144801
0.9216	High Similarity	NPC238672
0.9177	High Similarity	NPC326520
0.9167	High Similarity	NPC24627
0.9145	High Similarity	NPC179178
0.9119	High Similarity	NPC170245
0.9114	High Similarity	NPC249181
0.9085	High Similarity	NPC228662
0.9085	High Similarity	NPC204350
0.9079	High Similarity	NPC270160
0.9079	High Similarity	NPC237440
0.906	High Similarity	NPC51106
0.906	High Similarity	NPC472006
0.906	High Similarity	NPC469542
0.906	High Similarity	NPC258307
0.9057	High Similarity	NPC191930
0.9054	High Similarity	NPC67650
0.9054	High Similarity	NPC90411
0.9054	High Similarity	NPC1704
0.9045	High Similarity	NPC36217
0.9038	High Similarity	NPC300727
0.9038	High Similarity	NPC241904
0.9032	High Similarity	NPC38898
0.9032	High Similarity	NPC16286
0.9032	High Similarity	NPC67396
0.9032	High Similarity	NPC20541
0.9026	High Similarity	NPC167903
0.902	High Similarity	NPC469670
0.902	High Similarity	NPC469619
0.9012	High Similarity	NPC471181
0.9007	High Similarity	NPC138978
0.9007	High Similarity	NPC107625
0.9007	High Similarity	NPC260946
0.9	High Similarity	NPC280404
0.9	High Similarity	NPC277426
0.9	High Similarity	NPC210425
0.9	High Similarity	NPC20237
0.9	High Similarity	NPC86373
0.8994	High Similarity	NPC18100
0.8993	High Similarity	NPC469579
0.8987	High Similarity	NPC117985
0.8981	High Similarity	NPC470339
0.8981	High Similarity	NPC329091
0.8981	High Similarity	NPC476242
0.8981	High Similarity	NPC238381
0.8974	High Similarity	NPC197751
0.8974	High Similarity	NPC274730
0.8974	High Similarity	NPC24640
0.8974	High Similarity	NPC301897
0.8968	High Similarity	NPC287504
0.8968	High Similarity	NPC18727
0.8968	High Similarity	NPC25127
0.8947	High Similarity	NPC476463
0.8944	High Similarity	NPC283041
0.8938	High Similarity	NPC472277
0.8938	High Similarity	NPC473286
0.8931	High Similarity	NPC472964
0.8931	High Similarity	NPC215612
0.8931	High Similarity	NPC144843
0.8931	High Similarity	NPC201800
0.8924	High Similarity	NPC228785
0.8924	High Similarity	NPC472624
0.8924	High Similarity	NPC472055
0.8924	High Similarity	NPC292415
0.8924	High Similarity	NPC56085
0.8924	High Similarity	NPC14353
0.8924	High Similarity	NPC472902
0.8919	High Similarity	NPC471819
0.8917	High Similarity	NPC474208
0.8917	High Similarity	NPC475267
0.8917	High Similarity	NPC469584
0.8917	High Similarity	NPC162869
0.8917	High Similarity	NPC48208
0.8917	High Similarity	NPC129684
0.8917	High Similarity	NPC474836
0.8917	High Similarity	NPC156057
0.8917	High Similarity	NPC299520
0.8917	High Similarity	NPC108456
0.891	High Similarity	NPC200761
0.891	High Similarity	NPC45849
0.891	High Similarity	NPC470327
0.891	High Similarity	NPC477503
0.8903	High Similarity	NPC219582
0.8903	High Similarity	NPC302950
0.8903	High Similarity	NPC236637
0.8903	High Similarity	NPC289968
0.8903	High Similarity	NPC199773
0.8896	High Similarity	NPC338131
0.8896	High Similarity	NPC151473
0.8882	High Similarity	NPC477517
0.8875	High Similarity	NPC186686
0.8875	High Similarity	NPC474350
0.8875	High Similarity	NPC133065
0.8875	High Similarity	NPC205265
0.8875	High Similarity	NPC476822
0.8875	High Similarity	NPC124038
0.8875	High Similarity	NPC472281
0.8875	High Similarity	NPC7483
0.8874	High Similarity	NPC470932
0.8868	High Similarity	NPC349525
0.8868	High Similarity	NPC201560
0.8868	High Similarity	NPC278052
0.8868	High Similarity	NPC61010
0.8868	High Similarity	NPC473106
0.8868	High Similarity	NPC112418
0.8868	High Similarity	NPC103201
0.8868	High Similarity	NPC40491
0.8868	High Similarity	NPC474186
0.8867	High Similarity	NPC474385
0.8861	High Similarity	NPC45846
0.8861	High Similarity	NPC315157
0.8861	High Similarity	NPC85121
0.8861	High Similarity	NPC210459
0.8861	High Similarity	NPC477410
0.8861	High Similarity	NPC100123
0.8861	High Similarity	NPC87317
0.8861	High Similarity	NPC279732
0.8854	High Similarity	NPC291878
0.8854	High Similarity	NPC472626
0.8854	High Similarity	NPC195796
0.8854	High Similarity	NPC235165
0.8854	High Similarity	NPC470328
0.8854	High Similarity	NPC255106
0.8854	High Similarity	NPC209614
0.8854	High Similarity	NPC278778
0.8854	High Similarity	NPC35038
0.8854	High Similarity	NPC472050
0.8854	High Similarity	NPC317383
0.8851	High Similarity	NPC472602
0.8846	High Similarity	NPC192189
0.8846	High Similarity	NPC89474
0.8839	High Similarity	NPC151425
0.8834	High Similarity	NPC17219
0.8827	High Similarity	NPC117854
0.8827	High Similarity	NPC471180
0.8827	High Similarity	NPC6588
0.8827	High Similarity	NPC477154
0.8824	High Similarity	NPC53362
0.8824	High Similarity	NPC166583
0.8824	High Similarity	NPC8817
0.8824	High Similarity	NPC210320
0.882	High Similarity	NPC39306
0.882	High Similarity	NPC475888
0.882	High Similarity	NPC293319
0.882	High Similarity	NPC8070
0.882	High Similarity	NPC300053
0.882	High Similarity	NPC108433
0.882	High Similarity	NPC471788
0.8816	High Similarity	NPC83272
0.8816	High Similarity	NPC316535
0.8816	High Similarity	NPC75694
0.8812	High Similarity	NPC471745
0.8812	High Similarity	NPC48860
0.8812	High Similarity	NPC81679
0.8812	High Similarity	NPC474763
0.8812	High Similarity	NPC472635
0.8812	High Similarity	NPC211107
0.8808	High Similarity	NPC27159
0.8805	High Similarity	NPC470358
0.8805	High Similarity	NPC47623
0.8805	High Similarity	NPC200746
0.8805	High Similarity	NPC299436
0.8805	High Similarity	NPC475886
0.8805	High Similarity	NPC471744
0.8805	High Similarity	NPC155302
0.8805	High Similarity	NPC321399
0.8805	High Similarity	NPC53889
0.8805	High Similarity	NPC474960
0.8805	High Similarity	NPC474287
0.8805	High Similarity	NPC320359
0.8805	High Similarity	NPC155101
0.8805	High Similarity	NPC161947

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC150227 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	267
0.1-0.2	814
0.2-0.3	1697
0.3-0.4	2544
0.4-0.5	1965
0.5-0.6	1149
0.6-0.7	532
0.7-0.8	146
0.8-0.85	35
0.85-0.9	12
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8903	High Similarity	NPD1934	Approved
0.8816	High Similarity	NPD2533	Approved
0.8816	High Similarity	NPD2534	Approved
0.8816	High Similarity	NPD2532	Approved
0.8734	High Similarity	NPD4868	Clinical (unspecified phase)
0.8734	High Similarity	NPD3882	Suspended
0.8726	High Similarity	NPD2393	Clinical (unspecified phase)
0.8696	High Similarity	NPD6232	Discontinued
0.8667	High Similarity	NPD970	Clinical (unspecified phase)
0.8608	High Similarity	NPD2801	Approved
0.8598	High Similarity	NPD3818	Discontinued
0.8537	High Similarity	NPD7473	Discontinued
0.8491	Intermediate Similarity	NPD1465	Phase 2
0.8476	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8476	Intermediate Similarity	NPD6166	Phase 2
0.8476	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8438	Intermediate Similarity	NPD3817	Phase 2
0.8395	Intermediate Similarity	NPD6234	Discontinued
0.8389	Intermediate Similarity	NPD230	Phase 1
0.8383	Intermediate Similarity	NPD7074	Phase 3
0.8344	Intermediate Similarity	NPD5494	Approved
0.8343	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8323	Intermediate Similarity	NPD5844	Phase 1
0.8323	Intermediate Similarity	NPD7054	Approved
0.8274	Intermediate Similarity	NPD7472	Approved
0.8269	Intermediate Similarity	NPD1511	Approved
0.8261	Intermediate Similarity	NPD7819	Suspended
0.8242	Intermediate Similarity	NPD5711	Approved
0.8242	Intermediate Similarity	NPD5710	Approved
0.8221	Intermediate Similarity	NPD7075	Discontinued
0.8199	Intermediate Similarity	NPD37	Approved
0.8187	Intermediate Similarity	NPD4380	Phase 2
0.8165	Intermediate Similarity	NPD1512	Approved
0.816	Intermediate Similarity	NPD4966	Approved
0.816	Intermediate Similarity	NPD4967	Phase 2
0.816	Intermediate Similarity	NPD4965	Approved
0.8155	Intermediate Similarity	NPD7228	Approved
0.8148	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8118	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8118	Intermediate Similarity	NPD6797	Phase 2
0.807	Intermediate Similarity	NPD7251	Discontinued
0.8038	Intermediate Similarity	NPD6799	Approved
0.8023	Intermediate Similarity	NPD7808	Phase 3
0.8	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD3749	Approved
0.8	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7964	Intermediate Similarity	NPD7199	Phase 2
0.7964	Intermediate Similarity	NPD6959	Discontinued
0.7963	Intermediate Similarity	NPD6599	Discontinued
0.7952	Intermediate Similarity	NPD919	Approved
0.7949	Intermediate Similarity	NPD1549	Phase 2
0.7908	Intermediate Similarity	NPD447	Suspended
0.7898	Intermediate Similarity	NPD2800	Approved
0.7888	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7886	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7875	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7871	Intermediate Similarity	NPD1510	Phase 2
0.7871	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.787	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7866	Intermediate Similarity	NPD6801	Discontinued
0.7861	Intermediate Similarity	NPD6559	Discontinued
0.7853	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7843	Intermediate Similarity	NPD943	Approved
0.7843	Intermediate Similarity	NPD1240	Approved
0.7821	Intermediate Similarity	NPD2935	Discontinued
0.7812	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7805	Intermediate Similarity	NPD7411	Suspended
0.7771	Intermediate Similarity	NPD5353	Approved
0.7771	Intermediate Similarity	NPD5402	Approved
0.7771	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7765	Intermediate Similarity	NPD3926	Phase 2
0.7763	Intermediate Similarity	NPD3027	Phase 3
0.7751	Intermediate Similarity	NPD1247	Approved
0.7742	Intermediate Similarity	NPD1607	Approved
0.7736	Intermediate Similarity	NPD4628	Phase 3
0.7736	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7736	Intermediate Similarity	NPD3750	Approved
0.7707	Intermediate Similarity	NPD2796	Approved
0.7688	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7669	Intermediate Similarity	NPD920	Approved
0.7667	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7657	Intermediate Similarity	NPD7685	Pre-registration
0.7657	Intermediate Similarity	NPD7240	Approved
0.7651	Intermediate Similarity	NPD9269	Phase 2
0.7632	Intermediate Similarity	NPD9494	Approved
0.7622	Intermediate Similarity	NPD1653	Approved
0.7619	Intermediate Similarity	NPD7768	Phase 2
0.7616	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7613	Intermediate Similarity	NPD1613	Approved
0.7613	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7597	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7595	Intermediate Similarity	NPD1551	Phase 2
0.7578	Intermediate Similarity	NPD6190	Approved
0.7562	Intermediate Similarity	NPD1243	Approved
0.7561	Intermediate Similarity	NPD5403	Approved
0.7558	Intermediate Similarity	NPD5242	Approved
0.7546	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.747	Intermediate Similarity	NPD3226	Approved
0.7468	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7439	Intermediate Similarity	NPD5401	Approved
0.7439	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7438	Intermediate Similarity	NPD2346	Discontinued
0.7435	Intermediate Similarity	NPD8151	Discontinued
0.743	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7429	Intermediate Similarity	NPD3751	Discontinued
0.7423	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7421	Intermediate Similarity	NPD3748	Approved
0.7421	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7405	Intermediate Similarity	NPD6651	Approved
0.7399	Intermediate Similarity	NPD7229	Phase 3
0.7399	Intermediate Similarity	NPD3787	Discontinued
0.7394	Intermediate Similarity	NPD5006	Approved
0.7394	Intermediate Similarity	NPD5005	Approved
0.7383	Intermediate Similarity	NPD9268	Approved
0.738	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7375	Intermediate Similarity	NPD6100	Approved
0.7375	Intermediate Similarity	NPD6099	Approved
0.7374	Intermediate Similarity	NPD8313	Approved
0.7374	Intermediate Similarity	NPD8312	Approved
0.7372	Intermediate Similarity	NPD3764	Approved
0.7348	Intermediate Similarity	NPD8434	Phase 2
0.7348	Intermediate Similarity	NPD8150	Discontinued
0.7346	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7342	Intermediate Similarity	NPD1933	Approved
0.7333	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD2344	Approved
0.7326	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7312	Intermediate Similarity	NPD2799	Discontinued
0.7303	Intermediate Similarity	NPD5953	Discontinued
0.7288	Intermediate Similarity	NPD7286	Phase 2
0.7278	Intermediate Similarity	NPD6386	Approved
0.7278	Intermediate Similarity	NPD6385	Approved
0.7273	Intermediate Similarity	NPD4420	Approved
0.7273	Intermediate Similarity	NPD7390	Discontinued
0.7263	Intermediate Similarity	NPD7435	Discontinued
0.7261	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7239	Intermediate Similarity	NPD2654	Approved
0.7237	Intermediate Similarity	NPD3705	Approved
0.7233	Intermediate Similarity	NPD6355	Discontinued
0.7216	Intermediate Similarity	NPD2403	Approved
0.7205	Intermediate Similarity	NPD7033	Discontinued
0.72	Intermediate Similarity	NPD9545	Approved
0.7196	Intermediate Similarity	NPD6778	Approved
0.7196	Intermediate Similarity	NPD6779	Approved
0.7196	Intermediate Similarity	NPD6781	Approved
0.7196	Intermediate Similarity	NPD6776	Approved
0.7196	Intermediate Similarity	NPD6777	Approved
0.7196	Intermediate Similarity	NPD6782	Approved
0.7196	Intermediate Similarity	NPD6780	Approved
0.7195	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD4110	Phase 3
0.719	Intermediate Similarity	NPD9717	Approved
0.7173	Intermediate Similarity	NPD7680	Approved
0.717	Intermediate Similarity	NPD4060	Phase 1
0.7161	Intermediate Similarity	NPD1203	Approved
0.716	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD2309	Approved
0.7143	Intermediate Similarity	NPD8127	Discontinued
0.7143	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD1652	Phase 2
0.7134	Intermediate Similarity	NPD6832	Phase 2
0.7127	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7124	Intermediate Similarity	NPD422	Phase 1
0.7117	Intermediate Similarity	NPD7266	Discontinued
0.7092	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7092	Intermediate Similarity	NPD7783	Phase 2
0.7081	Intermediate Similarity	NPD4287	Approved
0.7078	Intermediate Similarity	NPD1608	Approved
0.7076	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7067	Intermediate Similarity	NPD9493	Approved
0.7055	Intermediate Similarity	NPD5406	Approved
0.7055	Intermediate Similarity	NPD5404	Approved
0.7055	Intermediate Similarity	NPD5408	Approved
0.7055	Intermediate Similarity	NPD5405	Approved
0.7044	Intermediate Similarity	NPD6798	Discontinued
0.7044	Intermediate Similarity	NPD2313	Discontinued
0.7044	Intermediate Similarity	NPD411	Approved
0.7041	Intermediate Similarity	NPD7874	Approved
0.7041	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7029	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7025	Intermediate Similarity	NPD4908	Phase 1
0.7019	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD5124	Phase 1
0.7012	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD6005	Phase 3
0.7012	Intermediate Similarity	NPD6004	Phase 3
0.7012	Intermediate Similarity	NPD6002	Phase 3
0.7012	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.6995	Remote Similarity	NPD7697	Approved
0.6995	Remote Similarity	NPD7696	Phase 3
0.6995	Remote Similarity	NPD7698	Approved
0.6993	Remote Similarity	NPD4626	Approved
0.6988	Remote Similarity	NPD8166	Discontinued
0.6985	Remote Similarity	NPD7930	Approved
0.6982	Remote Similarity	NPD6273	Approved

Structure

CID150227 OpenBabel06191715522D 22 24 0 0 1 0 0 0 0 0999 V2000 3.4049 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9049 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4049 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 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 -0.8660 -1.5000 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 0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 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 4 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 5 1 6 0 0 0 8 21 1 0 0 0 0 9 12 1 0 0 0 0 10 15 2 0 0 0 0 10 19 1 0 0 0 0 11 6 1 6 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 9 1 6 0 0 0 14 21 1 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	92267
ChEMBL	CHEMBL488513
ZINC

Physicochemical Properties

Molecular Weight:	308.13
ALogP:	-1.773
MLogP:	2.56
XLogP:	1.955
# Rotatable Bonds:	8
Polar Surface Area:	74.22
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	22

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