NPASS Natural Product

Natural Product: NPC310662

Natural Product ID:	NPC310662
Common Name:	1Beta-Hydroxycryptotanshinone
IUPAC Name:	(1R,9R)-9-hydroxy-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione
Synonyms:	1Beta-Hydroxycryptotanshinone
Molecular Formula:	C19H20O4
Standard InCHIKey:	GEWNOYPIMWDSBC-JOYOIKCWSA-N
Standard InCHI:	InChI=1S/C19H20O4/c1-9-8-23-18-10-4-5-11-15(12(20)6-7-19(11,2)3)14(10)17(22)16(21)13(9)18/h4-5,9,12,20H,6-8H2,1-3H3/t9-,12+/m0/s1
Canonical SMILES:	C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1[C@H](O)CCC2(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
NPO22175	Perovskia abrotanoides	Species	Lamiaceae	Eukaryota				PMID[11720520]

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	1
Organism	2
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT841	Organism	Leishmania major	Leishmania major	IC50	=	46700	nM	25682561
NPT2	Others	Unspecified		IC50	=	5600	nM	10.6019/CHEMBL1201861
NPT927	Cell Line	PBMC	Homo sapiens	IC50	=	16000	nM	10.6019/CHEMBL1201861
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	26900	nM	10.1039/C3MD00057E
NPT2	Others	Unspecified		IC50	=	5000	nM	24641976

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 NPC310662 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	204
0.1-0.2	888
0.2-0.3	1621
0.3-0.4	3175
0.4-0.5	6234
0.5-0.6	8166
0.6-0.7	7370
0.7-0.8	3160
0.8-0.85	61
0.85-0.9	10
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8889	High Similarity	NPC77000
0.8889	High Similarity	NPC238861
0.8881	High Similarity	NPC23894
0.8881	High Similarity	NPC212207
0.876	High Similarity	NPC51079
0.8686	High Similarity	NPC119542
0.8603	High Similarity	NPC474659
0.8561	High Similarity	NPC253681
0.854	High Similarity	NPC309056
0.8527	High Similarity	NPC472981
0.8467	Intermediate Similarity	NPC477893
0.845	Intermediate Similarity	NPC289432
0.845	Intermediate Similarity	NPC988
0.8385	Intermediate Similarity	NPC144547
0.837	Intermediate Similarity	NPC49272
0.8345	Intermediate Similarity	NPC39549
0.8333	Intermediate Similarity	NPC477896
0.8321	Intermediate Similarity	NPC477407
0.8321	Intermediate Similarity	NPC165612
0.8284	Intermediate Similarity	NPC169913
0.8273	Intermediate Similarity	NPC472551
0.8273	Intermediate Similarity	NPC472545
0.8273	Intermediate Similarity	NPC472374
0.8273	Intermediate Similarity	NPC472372
0.8264	Intermediate Similarity	NPC471451
0.8261	Intermediate Similarity	NPC126516
0.8261	Intermediate Similarity	NPC203486
0.8261	Intermediate Similarity	NPC48929
0.8261	Intermediate Similarity	NPC329913
0.8227	Intermediate Similarity	NPC472547
0.8227	Intermediate Similarity	NPC476643
0.8209	Intermediate Similarity	NPC275576
0.8207	Intermediate Similarity	NPC478160
0.8203	Intermediate Similarity	NPC135730
0.8203	Intermediate Similarity	NPC226093
0.8182	Intermediate Similarity	NPC477894
0.8182	Intermediate Similarity	NPC369
0.8182	Intermediate Similarity	NPC293831
0.8175	Intermediate Similarity	NPC72915
0.8168	Intermediate Similarity	NPC234337
0.8168	Intermediate Similarity	NPC183339
0.8168	Intermediate Similarity	NPC133389
0.8148	Intermediate Similarity	NPC5486
0.8129	Intermediate Similarity	NPC59459
0.8125	Intermediate Similarity	NPC228936
0.8112	Intermediate Similarity	NPC182869
0.8102	Intermediate Similarity	NPC82712
0.8095	Intermediate Similarity	NPC478163
0.8092	Intermediate Similarity	NPC476645
0.8088	Intermediate Similarity	NPC51448
0.8088	Intermediate Similarity	NPC115797
0.8088	Intermediate Similarity	NPC478165
0.8088	Intermediate Similarity	NPC478162
0.8085	Intermediate Similarity	NPC38158
0.8077	Intermediate Similarity	NPC323440
0.8077	Intermediate Similarity	NPC222968
0.8077	Intermediate Similarity	NPC80605
0.8069	Intermediate Similarity	NPC478164
0.806	Intermediate Similarity	NPC228739
0.806	Intermediate Similarity	NPC307139
0.8056	Intermediate Similarity	NPC95449
0.8056	Intermediate Similarity	NPC91703
0.8054	Intermediate Similarity	NPC140133
0.8047	Intermediate Similarity	NPC477411
0.8042	Intermediate Similarity	NPC224491
0.8041	Intermediate Similarity	NPC101043
0.8041	Intermediate Similarity	NPC197037
0.8041	Intermediate Similarity	NPC306799
0.8039	Intermediate Similarity	NPC472299
0.803	Intermediate Similarity	NPC232958
0.8	Intermediate Similarity	NPC295664
0.7987	Intermediate Similarity	NPC116292
0.7987	Intermediate Similarity	NPC267469
0.7987	Intermediate Similarity	NPC87630
0.7987	Intermediate Similarity	NPC179128
0.7986	Intermediate Similarity	NPC472546
0.7986	Intermediate Similarity	NPC476847
0.7986	Intermediate Similarity	NPC472394
0.7985	Intermediate Similarity	NPC273336
0.7985	Intermediate Similarity	NPC182333
0.7985	Intermediate Similarity	NPC223351
0.7973	Intermediate Similarity	NPC66991
0.7973	Intermediate Similarity	NPC91730
0.7973	Intermediate Similarity	NPC325032
0.7973	Intermediate Similarity	NPC477483
0.7973	Intermediate Similarity	NPC5568
0.7972	Intermediate Similarity	NPC275592
0.7972	Intermediate Similarity	NPC79921
0.7972	Intermediate Similarity	NPC100913
0.7972	Intermediate Similarity	NPC90614
0.7971	Intermediate Similarity	NPC147561
0.7971	Intermediate Similarity	NPC131684
0.7971	Intermediate Similarity	NPC262819
0.7969	Intermediate Similarity	NPC13784
0.7961	Intermediate Similarity	NPC478161
0.7961	Intermediate Similarity	NPC478159
0.7959	Intermediate Similarity	NPC474630
0.7958	Intermediate Similarity	NPC471670
0.7945	Intermediate Similarity	NPC127857
0.7945	Intermediate Similarity	NPC472556
0.7943	Intermediate Similarity	NPC471864
0.7943	Intermediate Similarity	NPC202225
0.7933	Intermediate Similarity	NPC134685
0.7933	Intermediate Similarity	NPC248265
0.7933	Intermediate Similarity	NPC11588
0.7933	Intermediate Similarity	NPC229545
0.7931	Intermediate Similarity	NPC263337
0.7929	Intermediate Similarity	NPC477406
0.7929	Intermediate Similarity	NPC472656
0.7929	Intermediate Similarity	NPC476644
0.7926	Intermediate Similarity	NPC140118
0.7926	Intermediate Similarity	NPC77691
0.7926	Intermediate Similarity	NPC85511
0.7926	Intermediate Similarity	NPC12881
0.7919	Intermediate Similarity	NPC471103
0.7919	Intermediate Similarity	NPC279442
0.7917	Intermediate Similarity	NPC472576
0.7917	Intermediate Similarity	NPC27377
0.7917	Intermediate Similarity	NPC87448
0.7917	Intermediate Similarity	NPC291599
0.7917	Intermediate Similarity	NPC97947
0.7917	Intermediate Similarity	NPC118080
0.7917	Intermediate Similarity	NPC41481
0.7907	Intermediate Similarity	NPC196075
0.7905	Intermediate Similarity	NPC250046
0.7905	Intermediate Similarity	NPC286038
0.7905	Intermediate Similarity	NPC81698
0.7905	Intermediate Similarity	NPC60509
0.7902	Intermediate Similarity	NPC475957
0.7891	Intermediate Similarity	NPC260152
0.7891	Intermediate Similarity	NPC471188
0.7883	Intermediate Similarity	NPC470753
0.7883	Intermediate Similarity	NPC473220
0.7881	Intermediate Similarity	NPC155329
0.7881	Intermediate Similarity	NPC114357
0.7881	Intermediate Similarity	NPC259144
0.7881	Intermediate Similarity	NPC473670
0.7881	Intermediate Similarity	NPC21410
0.7877	Intermediate Similarity	NPC248068
0.7877	Intermediate Similarity	NPC38696
0.7877	Intermediate Similarity	NPC201297
0.7872	Intermediate Similarity	NPC78307
0.7871	Intermediate Similarity	NPC472618
0.7867	Intermediate Similarity	NPC472548
0.7867	Intermediate Similarity	NPC162569
0.7867	Intermediate Similarity	NPC35160
0.7867	Intermediate Similarity	NPC247219
0.7862	Intermediate Similarity	NPC183540
0.7862	Intermediate Similarity	NPC34012
0.7862	Intermediate Similarity	NPC471853
0.7857	Intermediate Similarity	NPC471851
0.7857	Intermediate Similarity	NPC239134
0.7852	Intermediate Similarity	NPC161239
0.7852	Intermediate Similarity	NPC7095
0.7852	Intermediate Similarity	NPC165260
0.7852	Intermediate Similarity	NPC198455
0.7848	Intermediate Similarity	NPC263212
0.7847	Intermediate Similarity	NPC97667
0.7847	Intermediate Similarity	NPC171207
0.7846	Intermediate Similarity	NPC474095
0.7842	Intermediate Similarity	NPC472388
0.7842	Intermediate Similarity	NPC471832
0.7838	Intermediate Similarity	NPC217918
0.7838	Intermediate Similarity	NPC132652
0.7838	Intermediate Similarity	NPC208293
0.7832	Intermediate Similarity	NPC243893
0.7832	Intermediate Similarity	NPC262324
0.7826	Intermediate Similarity	NPC72667
0.7823	Intermediate Similarity	NPC3732
0.7823	Intermediate Similarity	NPC100242
0.7817	Intermediate Similarity	NPC473216
0.7817	Intermediate Similarity	NPC194970
0.7817	Intermediate Similarity	NPC473399
0.7815	Intermediate Similarity	NPC219419
0.781	Intermediate Similarity	NPC87985
0.781	Intermediate Similarity	NPC294050
0.781	Intermediate Similarity	NPC236405
0.781	Intermediate Similarity	NPC470765
0.781	Intermediate Similarity	NPC328997
0.7808	Intermediate Similarity	NPC2681
0.7808	Intermediate Similarity	NPC272907
0.7808	Intermediate Similarity	NPC163087
0.78	Intermediate Similarity	NPC51602
0.78	Intermediate Similarity	NPC290695
0.78	Intermediate Similarity	NPC106524
0.7794	Intermediate Similarity	NPC328107
0.7793	Intermediate Similarity	NPC470407
0.7793	Intermediate Similarity	NPC16912
0.7792	Intermediate Similarity	NPC478223
0.7785	Intermediate Similarity	NPC472784
0.7785	Intermediate Similarity	NPC191899
0.7785	Intermediate Similarity	NPC474991
0.7785	Intermediate Similarity	NPC314653
0.7785	Intermediate Similarity	NPC470570
0.7785	Intermediate Similarity	NPC246229
0.7785	Intermediate Similarity	NPC316262
0.7778	Intermediate Similarity	NPC269923
0.7778	Intermediate Similarity	NPC167323
0.7778	Intermediate Similarity	NPC179170
0.7778	Intermediate Similarity	NPC9905

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC310662 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	210
0.1-0.2	800
0.2-0.3	1293
0.3-0.4	2416
0.4-0.5	2350
0.5-0.6	1556
0.6-0.7	475
0.7-0.8	60
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8889	High Similarity	NPD3412	Clinical (unspecified phase)
0.7842	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7823	Intermediate Similarity	NPD7236	Approved
0.7687	Intermediate Similarity	NPD4628	Phase 3
0.7682	Intermediate Similarity	NPD7239	Suspended
0.7615	Intermediate Similarity	NPD1609	Clinical (unspecified phase)
0.7589	Intermediate Similarity	NPD7008	Discontinued
0.75	Intermediate Similarity	NPD6007	Clinical (unspecified phase)
0.7444	Intermediate Similarity	NPD5951	Approved
0.7405	Intermediate Similarity	NPD4141	Clinical (unspecified phase)
0.7383	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD2533	Approved
0.7368	Intermediate Similarity	NPD2534	Approved
0.7368	Intermediate Similarity	NPD2532	Approved
0.7353	Intermediate Similarity	NPD7741	Discontinued
0.7333	Intermediate Similarity	NPD7003	Approved
0.732	Intermediate Similarity	NPD6273	Approved
0.7292	Intermediate Similarity	NPD3764	Approved
0.729	Intermediate Similarity	NPD7458	Discontinued
0.729	Intermediate Similarity	NPD6591	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD3226	Approved
0.7273	Intermediate Similarity	NPD2181	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD6959	Discontinued
0.7267	Intermediate Similarity	NPD2800	Approved
0.7256	Intermediate Similarity	NPD7799	Discontinued
0.7248	Intermediate Similarity	NPD2346	Discontinued
0.7246	Intermediate Similarity	NPD7163	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD2932	Approved
0.7233	Intermediate Similarity	NPD7058	Phase 2
0.7233	Intermediate Similarity	NPD7057	Phase 3
0.7215	Intermediate Similarity	NPD5761	Phase 2
0.7215	Intermediate Similarity	NPD7819	Suspended
0.7215	Intermediate Similarity	NPD5760	Phase 2
0.7214	Intermediate Similarity	NPD3972	Approved
0.7194	Intermediate Similarity	NPD7457	Clinical (unspecified phase)
0.7185	Intermediate Similarity	NPD2629	Approved
0.7181	Intermediate Similarity	NPD6099	Approved
0.7181	Intermediate Similarity	NPD6100	Approved
0.7179	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD8434	Phase 2
0.717	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD4380	Phase 2
0.7122	Intermediate Similarity	NPD5125	Phase 3
0.7122	Intermediate Similarity	NPD5126	Approved
0.7122	Intermediate Similarity	NPD3019	Approved
0.7121	Intermediate Similarity	NPD6831	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD5844	Phase 1
0.7107	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD6651	Approved
0.7091	Intermediate Similarity	NPD7473	Discontinued
0.7063	Intermediate Similarity	NPD1470	Approved
0.7021	Intermediate Similarity	NPD1201	Approved
0.702	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD6232	Discontinued
0.7007	Intermediate Similarity	NPD6663	Approved
0.7	Intermediate Similarity	NPD2799	Discontinued
0.7	Intermediate Similarity	NPD1510	Phase 2
0.6993	Remote Similarity	NPD3750	Approved
0.6993	Remote Similarity	NPD1283	Approved
0.6993	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD8166	Discontinued
0.6992	Remote Similarity	NPD2182	Approved
0.6982	Remote Similarity	NPD8368	Discontinued
0.698	Remote Similarity	NPD1607	Approved
0.6978	Remote Similarity	NPD9545	Approved
0.6977	Remote Similarity	NPD8150	Discontinued
0.6974	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6974	Remote Similarity	NPD1549	Phase 2
0.6972	Remote Similarity	NPD4878	Approved
0.6966	Remote Similarity	NPD5736	Approved
0.6959	Remote Similarity	NPD8407	Phase 2
0.6954	Remote Similarity	NPD2796	Approved
0.6947	Remote Similarity	NPD1237	Approved
0.6937	Remote Similarity	NPD6801	Discontinued
0.6929	Remote Similarity	NPD1651	Approved
0.6929	Remote Similarity	NPD4196	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD6599	Discontinued
0.6908	Remote Similarity	NPD1471	Phase 3
0.6908	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6906	Remote Similarity	NPD7610	Discontinued
0.6901	Remote Similarity	NPD6287	Discontinued
0.6894	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6892	Remote Similarity	NPD7961	Discontinued
0.689	Remote Similarity	NPD5494	Approved
0.6887	Remote Similarity	NPD7305	Phase 1
0.6884	Remote Similarity	NPD3317	Approved
0.6884	Remote Similarity	NPD4198	Discontinued
0.6882	Remote Similarity	NPD6764	Approved
0.6882	Remote Similarity	NPD6765	Approved
0.6875	Remote Similarity	NPD7411	Suspended
0.6875	Remote Similarity	NPD3495	Discontinued
0.6875	Remote Similarity	NPD1876	Approved
0.6871	Remote Similarity	NPD7075	Discontinued
0.6861	Remote Similarity	NPD4869	Clinical (unspecified phase)
0.6861	Remote Similarity	NPD6010	Discontinued
0.6859	Remote Similarity	NPD7390	Discontinued
0.6859	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6853	Remote Similarity	NPD1608	Approved
0.6846	Remote Similarity	NPD4140	Approved
0.6846	Remote Similarity	NPD1240	Approved
0.6846	Remote Similarity	NPD2979	Phase 3
0.6845	Remote Similarity	NPD7177	Discontinued
0.6842	Remote Similarity	NPD5406	Approved
0.6842	Remote Similarity	NPD5404	Approved
0.6842	Remote Similarity	NPD5408	Approved
0.6842	Remote Similarity	NPD5405	Approved
0.6832	Remote Similarity	NPD37	Approved
0.6832	Remote Similarity	NPD1934	Approved
0.6831	Remote Similarity	NPD3023	Approved
0.6831	Remote Similarity	NPD3026	Approved
0.6824	Remote Similarity	NPD2313	Discontinued
0.6818	Remote Similarity	NPD5909	Discontinued
0.6818	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6812	Remote Similarity	NPD690	Clinical (unspecified phase)
0.681	Remote Similarity	NPD4965	Approved
0.681	Remote Similarity	NPD4967	Phase 2
0.681	Remote Similarity	NPD4966	Approved
0.6809	Remote Similarity	NPD3025	Approved
0.6809	Remote Similarity	NPD3024	Approved
0.6807	Remote Similarity	NPD5711	Approved
0.6807	Remote Similarity	NPD5710	Approved
0.6802	Remote Similarity	NPD8312	Approved
0.6802	Remote Similarity	NPD8313	Approved
0.68	Remote Similarity	NPD8361	Approved
0.68	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.68	Remote Similarity	NPD8360	Approved
0.6797	Remote Similarity	NPD6004	Phase 3
0.6797	Remote Similarity	NPD6005	Phase 3
0.6797	Remote Similarity	NPD6002	Phase 3
0.6797	Remote Similarity	NPD2344	Approved
0.6797	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6797	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6797	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6788	Remote Similarity	NPD7094	Approved
0.6788	Remote Similarity	NPD6858	Approved
0.6783	Remote Similarity	NPD1281	Approved
0.6782	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.6781	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6781	Remote Similarity	NPD5740	Clinical (unspecified phase)
0.6781	Remote Similarity	NPD6085	Phase 2
0.6781	Remote Similarity	NPD2798	Approved
0.6779	Remote Similarity	NPD8032	Phase 2
0.6776	Remote Similarity	NPD7033	Discontinued
0.6776	Remote Similarity	NPD3748	Approved
0.6761	Remote Similarity	NPD4626	Approved
0.6747	Remote Similarity	NPD8127	Discontinued
0.6742	Remote Similarity	NPD1930	Approved
0.6742	Remote Similarity	NPD5700	Clinical (unspecified phase)
0.6742	Remote Similarity	NPD1929	Approved
0.6742	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.6738	Remote Similarity	NPD3091	Approved
0.6738	Remote Similarity	NPD7009	Phase 2
0.6732	Remote Similarity	NPD2935	Discontinued
0.6732	Remote Similarity	NPD2438	Suspended
0.6727	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6724	Remote Similarity	NPD6784	Approved
0.6724	Remote Similarity	NPD6785	Approved
0.6711	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6711	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6711	Remote Similarity	NPD3268	Approved
0.6707	Remote Similarity	NPD3882	Suspended
0.6706	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD8435	Approved
0.6692	Remote Similarity	NPD164	Approved
0.6691	Remote Similarity	NPD2067	Discontinued
0.669	Remote Similarity	NPD5691	Approved
0.6689	Remote Similarity	NPD5735	Approved
0.6687	Remote Similarity	NPD2801	Approved
0.6686	Remote Similarity	NPD6559	Discontinued
0.6667	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3749	Approved
0.6667	Remote Similarity	NPD7713	Phase 3
0.6667	Remote Similarity	NPD3092	Approved
0.6648	Remote Similarity	NPD6534	Approved
0.6648	Remote Similarity	NPD6535	Approved
0.6647	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD3818	Discontinued
0.6644	Remote Similarity	NPD6696	Suspended
0.6643	Remote Similarity	NPD1778	Approved
0.6643	Remote Similarity	NPD17	Approved
0.6643	Remote Similarity	NPD3095	Discontinued
0.6642	Remote Similarity	NPD5048	Discontinued
0.6641	Remote Similarity	NPD2066	Phase 3
0.6629	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6627	Remote Similarity	NPD6234	Discontinued
0.6627	Remote Similarity	NPD6166	Phase 2
0.6627	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6627	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6627	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6624	Remote Similarity	NPD2309	Approved
0.6623	Remote Similarity	NPD2531	Phase 2
0.6617	Remote Similarity	NPD6647	Phase 2
0.6608	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6607	Remote Similarity	NPD7229	Phase 3

Structure

NPC310662 OpenBabel07101719512D 23 26 0 0 1 0 0 0 0 0999 V2000 0.3090 -2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9152 2.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9152 2.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 C 0 0 1 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 -3.5491 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 -0.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 -1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 -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 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 9 1 1 6 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 6 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10245003
ChEMBL	CHEMBL485279
ZINC

Physicochemical Properties

Molecular Weight:	312.14
ALogP:	-0.5334
MLogP:	3.11
XLogP:	2.938
# Rotatable Bonds:	4
Polar Surface Area:	63.6
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	23

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