NPASS Natural Product

Natural Product: NPC281477

Natural Product ID:	NPC281477
Common Name:	Fusarentin 6-Methyl Ether
IUPAC Name:	(3S)-7,8-dihydroxy-3-[(2S)-2-hydroxypentyl]-6-methoxy-3,4-dihydroisochromen-1-one
Synonyms:	Fusarentin 6-Methyl Ether
Molecular Formula:	C15H20O6
Standard InCHIKey:	YEQFHPAADMFAMI-UWVGGRQHSA-N
Standard InCHI:	InChI=1S/C15H20O6/c1-3-4-9(16)7-10-5-8-6-11(20-2)13(17)14(18)12(8)15(19)21-10/h6,9-10,16-18H,3-5,7H2,1-2H3/t9-,10-/m0/s1
Canonical SMILES:	CCC[C@@H](C[C@H]1OC(=O)c2c(C1)cc(c(c2O)O)OC)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
NPO32863	colletotrichum sp.	Species	Glomerellaceae	Eukaryota				PMID[21174408]
NPO31360	Colletotrichum	Genus	Glomerellaceae	Eukaryota				PMID[21174408]

Biological Activity

Activity Type	# Activity
IC50	7

Activity Type	# Activity
Cell Line	2
Individual Protein	2
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT793	Cell Line	MOLT-3	Homo sapiens	IC50	>	168700	nM	21174408
NPT441	Individual Protein	Cytochrome P450 19A1	Homo sapiens	IC50	>	16800	nM	21174408
NPT1	Others	Radical scavenging activity		IC50	=	16400	nM	21174408
NPT2	Others	Unspecified		IC50	=	4300	nM	21174408
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	135000	nM	21174408
NPT967	Individual Protein	Xanthine dehydrogenase	Homo sapiens	IC50	>	675000	nM	21174408
NPT2	Others	Unspecified		IC50	=	1400	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 NPC281477 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	262
0.1-0.2	1062
0.2-0.3	2431
0.3-0.4	5032
0.4-0.5	7314
0.5-0.6	3202
0.6-0.7	3351
0.7-0.8	5083
0.8-0.85	2159
0.85-0.9	921
0.9-0.95	63
0.95-1	9

Similarity Score	Similarity Level	Natural Product ID
0.9932	High Similarity	NPC16082
0.9932	High Similarity	NPC82592
0.9799	High Similarity	NPC84935
0.9799	High Similarity	NPC77679
0.9799	High Similarity	NPC190020
0.9797	High Similarity	NPC199926
0.9732	High Similarity	NPC150227
0.9533	High Similarity	NPC79998
0.9527	High Similarity	NPC96501
0.947	High Similarity	NPC227062
0.9467	High Similarity	NPC116850
0.9467	High Similarity	NPC144801
0.9467	High Similarity	NPC238672
0.9467	High Similarity	NPC197188
0.9467	High Similarity	NPC291510
0.9467	High Similarity	NPC43872
0.9463	High Similarity	NPC70016
0.9463	High Similarity	NPC215921
0.9329	High Similarity	NPC270160
0.9329	High Similarity	NPC237440
0.9315	High Similarity	NPC469542
0.9286	High Similarity	NPC24627
0.9272	High Similarity	NPC295646
0.9272	High Similarity	NPC167903
0.9216	High Similarity	NPC54928
0.9205	High Similarity	NPC240768
0.9205	High Similarity	NPC228662
0.9205	High Similarity	NPC204350
0.9205	High Similarity	NPC200773
0.9184	High Similarity	NPC51106
0.9167	High Similarity	NPC215612
0.915	High Similarity	NPC20541
0.9139	High Similarity	NPC179178
0.9139	High Similarity	NPC469619
0.9139	High Similarity	NPC469670
0.9128	High Similarity	NPC260946
0.9128	High Similarity	NPC32058
0.9128	High Similarity	NPC138978
0.9128	High Similarity	NPC85734
0.9122	High Similarity	NPC280404
0.9122	High Similarity	NPC86373
0.9122	High Similarity	NPC27106
0.9122	High Similarity	NPC277426
0.9122	High Similarity	NPC210425
0.9116	High Similarity	NPC469579
0.9114	High Similarity	NPC20237
0.9108	High Similarity	NPC249181
0.9097	High Similarity	NPC470339
0.9097	High Similarity	NPC329091
0.9079	High Similarity	NPC473732
0.9067	High Similarity	NPC476463
0.9057	High Similarity	NPC283041
0.9054	High Similarity	NPC472006
0.9051	High Similarity	NPC191930
0.9048	High Similarity	NPC1704
0.9048	High Similarity	NPC67650
0.9045	High Similarity	NPC472964
0.9041	High Similarity	NPC471819
0.9038	High Similarity	NPC36217
0.9038	High Similarity	NPC200594
0.9038	High Similarity	NPC472055
0.9038	High Similarity	NPC472902
0.9032	High Similarity	NPC179732
0.9032	High Similarity	NPC300727
0.9032	High Similarity	NPC241904
0.9026	High Similarity	NPC16286
0.9026	High Similarity	NPC38898
0.9026	High Similarity	NPC67396
0.902	High Similarity	NPC475116
0.9013	High Similarity	NPC151473
0.9	High Similarity	NPC107625
0.9	High Similarity	NPC268366
0.8994	High Similarity	NPC472452
0.8987	High Similarity	NPC7483
0.8987	High Similarity	NPC475985
0.8986	High Similarity	NPC474385
0.8981	High Similarity	NPC103201
0.8981	High Similarity	NPC473106
0.8981	High Similarity	NPC349525
0.8974	High Similarity	NPC238381
0.8974	High Similarity	NPC476242
0.8974	High Similarity	NPC45846
0.8974	High Similarity	NPC477410
0.8968	High Similarity	NPC24640
0.8968	High Similarity	NPC197751
0.8968	High Similarity	NPC274730
0.8961	High Similarity	NPC18727
0.8961	High Similarity	NPC192189
0.8947	High Similarity	NPC4423
0.8947	High Similarity	NPC77325
0.894	High Similarity	NPC210320
0.8938	High Similarity	NPC477154
0.8938	High Similarity	NPC6588
0.8938	High Similarity	NPC117854
0.8933	High Similarity	NPC83272
0.8931	High Similarity	NPC326520
0.8931	High Similarity	NPC471788
0.8931	High Similarity	NPC475888
0.8926	High Similarity	NPC258307
0.8924	High Similarity	NPC211107
0.8924	High Similarity	NPC201800
0.8924	High Similarity	NPC48860
0.8919	High Similarity	NPC90411
0.8917	High Similarity	NPC292415
0.8917	High Similarity	NPC56085
0.8917	High Similarity	NPC161947
0.8917	High Similarity	NPC14353
0.8917	High Similarity	NPC228785
0.8917	High Similarity	NPC155302
0.8917	High Similarity	NPC321399
0.8912	High Similarity	NPC203351
0.8912	High Similarity	NPC247409
0.8912	High Similarity	NPC32360
0.891	High Similarity	NPC474208
0.891	High Similarity	NPC474055
0.891	High Similarity	NPC156057
0.891	High Similarity	NPC108456
0.891	High Similarity	NPC474836
0.891	High Similarity	NPC472598
0.891	High Similarity	NPC129684
0.891	High Similarity	NPC299520
0.891	High Similarity	NPC475267
0.891	High Similarity	NPC48208
0.891	High Similarity	NPC162869
0.891	High Similarity	NPC469584
0.8904	High Similarity	NPC135837
0.8903	High Similarity	NPC99381
0.8903	High Similarity	NPC45849
0.8903	High Similarity	NPC200761
0.8903	High Similarity	NPC477503
0.8903	High Similarity	NPC470327
0.8896	High Similarity	NPC289968
0.8896	High Similarity	NPC236637
0.8896	High Similarity	NPC219582
0.8896	High Similarity	NPC199773
0.8896	High Similarity	NPC302950
0.8889	High Similarity	NPC338131
0.8889	High Similarity	NPC471181
0.8882	High Similarity	NPC73411
0.8882	High Similarity	NPC215711
0.8882	High Similarity	NPC153417
0.8875	High Similarity	NPC207575
0.8875	High Similarity	NPC13481
0.8875	High Similarity	NPC477517
0.8875	High Similarity	NPC170245
0.8874	High Similarity	NPC473023
0.8868	High Similarity	NPC474240
0.8868	High Similarity	NPC186686
0.8868	High Similarity	NPC474350
0.8861	High Similarity	NPC278052
0.8861	High Similarity	NPC61010
0.8861	High Similarity	NPC474779
0.8861	High Similarity	NPC112418
0.8861	High Similarity	NPC201560
0.8861	High Similarity	NPC117985
0.8861	High Similarity	NPC40491
0.8861	High Similarity	NPC87431
0.8861	High Similarity	NPC474186
0.8859	High Similarity	NPC82913
0.8859	High Similarity	NPC322112
0.8854	High Similarity	NPC210459
0.8854	High Similarity	NPC100123
0.8854	High Similarity	NPC315157
0.8854	High Similarity	NPC85121
0.8854	High Similarity	NPC87317
0.8851	High Similarity	NPC158472
0.8851	High Similarity	NPC470991
0.8846	High Similarity	NPC320825
0.8846	High Similarity	NPC235165
0.8846	High Similarity	NPC470328
0.8846	High Similarity	NPC13858
0.8846	High Similarity	NPC278778
0.8846	High Similarity	NPC255106
0.8846	High Similarity	NPC35038
0.8846	High Similarity	NPC472626
0.8846	High Similarity	NPC472050
0.8846	High Similarity	NPC317383
0.8846	High Similarity	NPC250922
0.8846	High Similarity	NPC209614
0.8846	High Similarity	NPC291878
0.8846	High Similarity	NPC326037
0.8846	High Similarity	NPC195796
0.8844	High Similarity	NPC212693
0.8844	High Similarity	NPC126739
0.8844	High Similarity	NPC472602
0.8844	High Similarity	NPC197666
0.8844	High Similarity	NPC94248
0.8839	High Similarity	NPC25127
0.8839	High Similarity	NPC89474
0.8839	High Similarity	NPC287504
0.8836	High Similarity	NPC235115
0.8831	High Similarity	NPC202157
0.8831	High Similarity	NPC75695
0.882	High Similarity	NPC116745
0.882	High Similarity	NPC298847
0.882	High Similarity	NPC474024
0.8816	High Similarity	NPC61871
0.8816	High Similarity	NPC472036
0.8816	High Similarity	NPC30647
0.8816	High Similarity	NPC55557

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC281477 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	271
0.1-0.2	856
0.2-0.3	1802
0.3-0.4	2565
0.4-0.5	1873
0.5-0.6	1076
0.6-0.7	523
0.7-0.8	147
0.8-0.85	33
0.85-0.9	15
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8896	High Similarity	NPD1934	Approved
0.8784	High Similarity	NPD970	Clinical (unspecified phase)
0.8726	High Similarity	NPD4868	Clinical (unspecified phase)
0.8718	High Similarity	NPD2393	Clinical (unspecified phase)
0.8688	High Similarity	NPD6232	Discontinued
0.8599	High Similarity	NPD1465	Phase 2
0.8599	High Similarity	NPD2801	Approved
0.858	High Similarity	NPD6168	Clinical (unspecified phase)
0.858	High Similarity	NPD6166	Phase 2
0.858	High Similarity	NPD6167	Clinical (unspecified phase)
0.8562	High Similarity	NPD2533	Approved
0.8562	High Similarity	NPD2532	Approved
0.8562	High Similarity	NPD2534	Approved
0.8528	High Similarity	NPD7473	Discontinued
0.8503	High Similarity	NPD230	Phase 1
0.8491	Intermediate Similarity	NPD3882	Suspended
0.8485	Intermediate Similarity	NPD7074	Phase 3
0.8476	Intermediate Similarity	NPD3818	Discontinued
0.8443	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8428	Intermediate Similarity	NPD3817	Phase 2
0.8424	Intermediate Similarity	NPD7054	Approved
0.8424	Intermediate Similarity	NPD5844	Phase 1
0.8377	Intermediate Similarity	NPD1511	Approved
0.8373	Intermediate Similarity	NPD7472	Approved
0.8291	Intermediate Similarity	NPD4380	Phase 2
0.8269	Intermediate Similarity	NPD1512	Approved
0.825	Intermediate Similarity	NPD7819	Suspended
0.8214	Intermediate Similarity	NPD6797	Phase 2
0.8214	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.821	Intermediate Similarity	NPD7075	Discontinued
0.8166	Intermediate Similarity	NPD7251	Discontinued
0.816	Intermediate Similarity	NPD6234	Discontinued
0.8137	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8118	Intermediate Similarity	NPD7808	Phase 3
0.811	Intermediate Similarity	NPD5494	Approved
0.8105	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8105	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8098	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8075	Intermediate Similarity	NPD37	Approved
0.8052	Intermediate Similarity	NPD1549	Phase 2
0.8037	Intermediate Similarity	NPD4966	Approved
0.8037	Intermediate Similarity	NPD4967	Phase 2
0.8037	Intermediate Similarity	NPD4965	Approved
0.8036	Intermediate Similarity	NPD7228	Approved
0.8025	Intermediate Similarity	NPD6799	Approved
0.8013	Intermediate Similarity	NPD447	Suspended
0.8012	Intermediate Similarity	NPD5710	Approved
0.8012	Intermediate Similarity	NPD5711	Approved
0.7974	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7974	Intermediate Similarity	NPD1510	Phase 2
0.7963	Intermediate Similarity	NPD6801	Discontinued
0.7952	Intermediate Similarity	NPD6959	Discontinued
0.795	Intermediate Similarity	NPD6599	Discontinued
0.7947	Intermediate Similarity	NPD1240	Approved
0.7947	Intermediate Similarity	NPD943	Approved
0.7867	Intermediate Similarity	NPD3027	Phase 3
0.7866	Intermediate Similarity	NPD5402	Approved
0.7862	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7844	Intermediate Similarity	NPD7199	Phase 2
0.7843	Intermediate Similarity	NPD1607	Approved
0.7841	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7834	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7834	Intermediate Similarity	NPD4628	Phase 3
0.7831	Intermediate Similarity	NPD919	Approved
0.7829	Intermediate Similarity	NPD1613	Approved
0.7829	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7826	Intermediate Similarity	NPD1653	Approved
0.7806	Intermediate Similarity	NPD2935	Discontinued
0.7791	Intermediate Similarity	NPD7411	Suspended
0.7778	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD3749	Approved
0.7758	Intermediate Similarity	NPD5353	Approved
0.7758	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7755	Intermediate Similarity	NPD9269	Phase 2
0.7753	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7746	Intermediate Similarity	NPD6559	Discontinued
0.7733	Intermediate Similarity	NPD9494	Approved
0.7722	Intermediate Similarity	NPD3750	Approved
0.7692	Intermediate Similarity	NPD1551	Phase 2
0.7692	Intermediate Similarity	NPD2796	Approved
0.7673	Intermediate Similarity	NPD6190	Approved
0.767	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7658	Intermediate Similarity	NPD2800	Approved
0.7654	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7654	Intermediate Similarity	NPD5403	Approved
0.7647	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7644	Intermediate Similarity	NPD7685	Pre-registration
0.7633	Intermediate Similarity	NPD1247	Approved
0.7616	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7605	Intermediate Similarity	NPD7768	Phase 2
0.7602	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7582	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7578	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7566	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7546	Intermediate Similarity	NPD920	Approved
0.7544	Intermediate Similarity	NPD3926	Phase 2
0.7544	Intermediate Similarity	NPD5242	Approved
0.7543	Intermediate Similarity	NPD7240	Approved
0.7531	Intermediate Similarity	NPD5401	Approved
0.7516	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7514	Intermediate Similarity	NPD3751	Discontinued
0.7513	Intermediate Similarity	NPD8151	Discontinued
0.75	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD3787	Discontinued
0.7483	Intermediate Similarity	NPD9268	Approved
0.7458	Intermediate Similarity	NPD8313	Approved
0.7458	Intermediate Similarity	NPD8312	Approved
0.7455	Intermediate Similarity	NPD3226	Approved
0.7438	Intermediate Similarity	NPD1243	Approved
0.743	Intermediate Similarity	NPD8150	Discontinued
0.7423	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7423	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7421	Intermediate Similarity	NPD2346	Discontinued
0.7405	Intermediate Similarity	NPD3748	Approved
0.7389	Intermediate Similarity	NPD6651	Approved
0.7366	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7358	Intermediate Similarity	NPD6100	Approved
0.7358	Intermediate Similarity	NPD6099	Approved
0.734	Intermediate Similarity	NPD7435	Discontinued
0.7329	Intermediate Similarity	NPD1652	Phase 2
0.7329	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD1933	Approved
0.7317	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7317	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7301	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7297	Intermediate Similarity	NPD9545	Approved
0.7296	Intermediate Similarity	NPD2799	Discontinued
0.7288	Intermediate Similarity	NPD5953	Discontinued
0.7285	Intermediate Similarity	NPD9717	Approved
0.7273	Intermediate Similarity	NPD6778	Approved
0.7273	Intermediate Similarity	NPD6779	Approved
0.7273	Intermediate Similarity	NPD6776	Approved
0.7273	Intermediate Similarity	NPD7286	Phase 2
0.7273	Intermediate Similarity	NPD6782	Approved
0.7273	Intermediate Similarity	NPD6781	Approved
0.7273	Intermediate Similarity	NPD6780	Approved
0.7273	Intermediate Similarity	NPD6777	Approved
0.7262	Intermediate Similarity	NPD6385	Approved
0.7262	Intermediate Similarity	NPD6386	Approved
0.7256	Intermediate Similarity	NPD7390	Discontinued
0.7255	Intermediate Similarity	NPD1203	Approved
0.7246	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7238	Intermediate Similarity	NPD8434	Phase 2
0.7222	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD422	Phase 1
0.7219	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7205	Intermediate Similarity	NPD7266	Discontinued
0.7196	Intermediate Similarity	NPD5006	Approved
0.7196	Intermediate Similarity	NPD5005	Approved
0.7188	Intermediate Similarity	NPD7033	Discontinued
0.7184	Intermediate Similarity	NPD7229	Phase 3
0.7171	Intermediate Similarity	NPD1608	Approved
0.7165	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7165	Intermediate Similarity	NPD7783	Phase 2
0.7162	Intermediate Similarity	NPD9493	Approved
0.7152	Intermediate Similarity	NPD4060	Phase 1
0.7134	Intermediate Similarity	NPD411	Approved
0.7134	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD3764	Approved
0.7126	Intermediate Similarity	NPD8127	Discontinued
0.7124	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD6832	Phase 2
0.7113	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7113	Intermediate Similarity	NPD7874	Approved
0.7107	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD6355	Discontinued
0.7107	Intermediate Similarity	NPD5124	Phase 1
0.7107	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD2344	Approved
0.7074	Intermediate Similarity	NPD4420	Approved
0.7073	Intermediate Similarity	NPD4110	Phase 3
0.7073	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7068	Intermediate Similarity	NPD7680	Approved
0.7068	Intermediate Similarity	NPD7697	Approved
0.7068	Intermediate Similarity	NPD7696	Phase 3
0.7068	Intermediate Similarity	NPD7698	Approved
0.7059	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD5408	Approved
0.7037	Intermediate Similarity	NPD5405	Approved
0.7037	Intermediate Similarity	NPD5404	Approved
0.7037	Intermediate Similarity	NPD5406	Approved
0.7031	Intermediate Similarity	NPD7870	Phase 2
0.7031	Intermediate Similarity	NPD7871	Phase 2
0.7025	Intermediate Similarity	NPD2313	Discontinued
0.7025	Intermediate Similarity	NPD6798	Discontinued
0.7021	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7017	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7016	Intermediate Similarity	NPD6823	Phase 2
0.7012	Intermediate Similarity	NPD2654	Approved
0.7012	Intermediate Similarity	NPD6674	Discontinued
0.701	Intermediate Similarity	NPD7701	Phase 2
0.7006	Intermediate Similarity	NPD2403	Approved
0.7006	Intermediate Similarity	NPD4908	Phase 1
0.7005	Intermediate Similarity	NPD6535	Approved
0.7005	Intermediate Similarity	NPD6534	Approved
0.6993	Remote Similarity	NPD1610	Phase 2
0.6993	Remote Similarity	NPD3705	Approved
0.6987	Remote Similarity	NPD1019	Discontinued
0.6977	Remote Similarity	NPD8455	Phase 2
0.6974	Remote Similarity	NPD17	Approved

Structure

CID281477 OpenBabel06191716092D 21 22 0 0 1 0 0 0 0 0999 V2000 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 C 0 0 0 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 -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 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 0.8660 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 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 -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 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 O 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 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 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 3 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 9 16 1 6 0 0 0 10 7 1 6 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	53323677
ChEMBL	CHEMBL1668328
ZINC

Physicochemical Properties

Molecular Weight:	296.13
ALogP:	-2.3749
MLogP:	2.45
XLogP:	1.877
# Rotatable Bonds:	10
Polar Surface Area:	96.22
# H-Bond Aceptor:	3
# H-Bond Donor:	3
# Rings:	2
# Heavy Atoms:	21

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