NPASS Natural Product

Natural Product: NPC226801

Natural Product ID:	NPC226801
Common Name:	Preussochromone A
IUPAC Name:	methyl (2S,3S,4R)-3,4,6-trihydroxy-2-methyl-5-oxo-2,3-dihydrothiopyrano[2,3-b]chromene-4-carboxylate
Synonyms:	Preussochromone A
Molecular Formula:	C15H14O7S
Standard InCHIKey:	BPLWVCBQPIGTLA-FXICSDJMSA-N
Standard InCHI:	InChI=1S/C15H14O7S/c1-6-12(18)15(20,14(19)21-2)10-11(17)9-7(16)4-3-5-8(9)22-13(10)23-6/h3-6,12,16,18,20H,1-2H3/t6-,12+,15+/m0/s1
Canonical SMILES:	COC(=O)[C@]1(O)[C@H](O)[C@H](C)Sc2c1c(=O)c1c(o2)cccc1O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO11888	Eriostemon buxifolius	Species	Rutaceae	Eukaryota	UNPD*
NPO11114	Phycomyces blakesleeanus	Species	Phycomycetaceae	Eukaryota	UNPD*
NPO8717	Bulbophyllum odoratissimum	Species	Orchidaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Cell Line	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT81	Cell Line	A549	Homo sapiens	IC50	=	8340	nM	22324636
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	25520	nM	22324636
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	25870	nM	22324636

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 NPC226801 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	238
0.1-0.2	1130
0.2-0.3	2773
0.3-0.4	6141
0.4-0.5	7395
0.5-0.6	3136
0.6-0.7	5522
0.7-0.8	4399
0.8-0.85	149
0.85-0.9	6
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8924	High Similarity	NPC264756
0.8924	High Similarity	NPC34910
0.8924	High Similarity	NPC477677
0.8854	High Similarity	NPC284918
0.8654	High Similarity	NPC198236
0.8599	High Similarity	NPC237560
0.8428	Intermediate Similarity	NPC154341
0.8428	Intermediate Similarity	NPC272550
0.84	Intermediate Similarity	NPC287068
0.8333	Intermediate Similarity	NPC228012
0.8313	Intermediate Similarity	NPC313922
0.8312	Intermediate Similarity	NPC242100
0.8312	Intermediate Similarity	NPC255133
0.8302	Intermediate Similarity	NPC301233
0.8289	Intermediate Similarity	NPC469523
0.828	Intermediate Similarity	NPC77325
0.828	Intermediate Similarity	NPC4423
0.8269	Intermediate Similarity	NPC146884
0.8258	Intermediate Similarity	NPC316535
0.825	Intermediate Similarity	NPC473241
0.8239	Intermediate Similarity	NPC275878
0.8239	Intermediate Similarity	NPC256141
0.8217	Intermediate Similarity	NPC191634
0.8217	Intermediate Similarity	NPC211811
0.817	Intermediate Similarity	NPC49242
0.8165	Intermediate Similarity	NPC277032
0.8165	Intermediate Similarity	NPC477941
0.8165	Intermediate Similarity	NPC73236
0.8153	Intermediate Similarity	NPC40086
0.8153	Intermediate Similarity	NPC211466
0.8153	Intermediate Similarity	NPC3779
0.8153	Intermediate Similarity	NPC476182
0.8153	Intermediate Similarity	NPC222298
0.8153	Intermediate Similarity	NPC44721
0.8153	Intermediate Similarity	NPC176869
0.8153	Intermediate Similarity	NPC129650
0.8153	Intermediate Similarity	NPC51070
0.8153	Intermediate Similarity	NPC122828
0.8153	Intermediate Similarity	NPC210320
0.8153	Intermediate Similarity	NPC85773
0.8148	Intermediate Similarity	NPC246466
0.8141	Intermediate Similarity	NPC142731
0.8141	Intermediate Similarity	NPC49130
0.8141	Intermediate Similarity	NPC306607
0.8141	Intermediate Similarity	NPC4152
0.8141	Intermediate Similarity	NPC279417
0.8141	Intermediate Similarity	NPC208176
0.8141	Intermediate Similarity	NPC62290
0.8141	Intermediate Similarity	NPC326506
0.8137	Intermediate Similarity	NPC259710
0.8137	Intermediate Similarity	NPC217706
0.8137	Intermediate Similarity	NPC207809
0.8137	Intermediate Similarity	NPC48579
0.8137	Intermediate Similarity	NPC304207
0.8137	Intermediate Similarity	NPC326910
0.8129	Intermediate Similarity	NPC476164
0.8129	Intermediate Similarity	NPC476310
0.8125	Intermediate Similarity	NPC253904
0.8125	Intermediate Similarity	NPC321363
0.8125	Intermediate Similarity	NPC478224
0.8113	Intermediate Similarity	NPC472891
0.8113	Intermediate Similarity	NPC116822
0.8113	Intermediate Similarity	NPC180351
0.8113	Intermediate Similarity	NPC475717
0.8113	Intermediate Similarity	NPC267117
0.8108	Intermediate Similarity	NPC12694
0.8105	Intermediate Similarity	NPC279668
0.8105	Intermediate Similarity	NPC55162
0.8105	Intermediate Similarity	NPC268691
0.8105	Intermediate Similarity	NPC278323
0.8105	Intermediate Similarity	NPC90665
0.8105	Intermediate Similarity	NPC309154
0.8105	Intermediate Similarity	NPC12175
0.8105	Intermediate Similarity	NPC25427
0.8101	Intermediate Similarity	NPC153417
0.8101	Intermediate Similarity	NPC218569
0.8101	Intermediate Similarity	NPC215711
0.8101	Intermediate Similarity	NPC73411
0.8092	Intermediate Similarity	NPC87545
0.8092	Intermediate Similarity	NPC235428
0.8089	Intermediate Similarity	NPC316769
0.8089	Intermediate Similarity	NPC1940
0.8089	Intermediate Similarity	NPC148011
0.8086	Intermediate Similarity	NPC472050
0.8077	Intermediate Similarity	NPC95751
0.8075	Intermediate Similarity	NPC248793
0.8075	Intermediate Similarity	NPC55092
0.8075	Intermediate Similarity	NPC203080
0.8075	Intermediate Similarity	NPC180301
0.8069	Intermediate Similarity	NPC6888
0.8065	Intermediate Similarity	NPC150023
0.8063	Intermediate Similarity	NPC70016
0.8063	Intermediate Similarity	NPC278476
0.8063	Intermediate Similarity	NPC470771
0.8063	Intermediate Similarity	NPC81474
0.8063	Intermediate Similarity	NPC46564
0.8063	Intermediate Similarity	NPC262038
0.8063	Intermediate Similarity	NPC319910
0.8063	Intermediate Similarity	NPC471229
0.8063	Intermediate Similarity	NPC207346
0.8063	Intermediate Similarity	NPC262039
0.8063	Intermediate Similarity	NPC471289
0.8063	Intermediate Similarity	NPC215921
0.8063	Intermediate Similarity	NPC295650
0.8063	Intermediate Similarity	NPC254412
0.8052	Intermediate Similarity	NPC201541
0.8052	Intermediate Similarity	NPC471697
0.805	Intermediate Similarity	NPC237440
0.805	Intermediate Similarity	NPC270160
0.8039	Intermediate Similarity	NPC162680
0.8039	Intermediate Similarity	NPC7013
0.8039	Intermediate Similarity	NPC209560
0.8039	Intermediate Similarity	NPC294409
0.8039	Intermediate Similarity	NPC303644
0.8039	Intermediate Similarity	NPC116632
0.8039	Intermediate Similarity	NPC181124
0.8038	Intermediate Similarity	NPC285748
0.8038	Intermediate Similarity	NPC202494
0.8038	Intermediate Similarity	NPC472918
0.8038	Intermediate Similarity	NPC21835
0.8037	Intermediate Similarity	NPC473395
0.8026	Intermediate Similarity	NPC234560
0.8026	Intermediate Similarity	NPC39426
0.8025	Intermediate Similarity	NPC69043
0.8025	Intermediate Similarity	NPC108937
0.8025	Intermediate Similarity	NPC476169
0.8025	Intermediate Similarity	NPC170189
0.8025	Intermediate Similarity	NPC92395
0.8025	Intermediate Similarity	NPC478230
0.8025	Intermediate Similarity	NPC87404
0.8025	Intermediate Similarity	NPC304745
0.8025	Intermediate Similarity	NPC297788
0.8025	Intermediate Similarity	NPC111341
0.8025	Intermediate Similarity	NPC470681
0.8025	Intermediate Similarity	NPC99381
0.8025	Intermediate Similarity	NPC279218
0.8025	Intermediate Similarity	NPC208173
0.8025	Intermediate Similarity	NPC472887
0.8013	Intermediate Similarity	NPC130206
0.8013	Intermediate Similarity	NPC162476
0.8012	Intermediate Similarity	NPC35567
0.8012	Intermediate Similarity	NPC184284
0.8012	Intermediate Similarity	NPC285623
0.8012	Intermediate Similarity	NPC138288
0.8012	Intermediate Similarity	NPC115249
0.8012	Intermediate Similarity	NPC210597
0.8012	Intermediate Similarity	NPC213224
0.8012	Intermediate Similarity	NPC171651
0.8012	Intermediate Similarity	NPC217149
0.8012	Intermediate Similarity	NPC216035
0.8012	Intermediate Similarity	NPC76041
0.8012	Intermediate Similarity	NPC243171
0.8	Intermediate Similarity	NPC101366
0.8	Intermediate Similarity	NPC105136
0.8	Intermediate Similarity	NPC61258
0.7988	Intermediate Similarity	NPC470339
0.7987	Intermediate Similarity	NPC10097
0.7976	Intermediate Similarity	NPC283041
0.7975	Intermediate Similarity	NPC475797
0.7975	Intermediate Similarity	NPC229190
0.7975	Intermediate Similarity	NPC474738
0.7975	Intermediate Similarity	NPC215917
0.7975	Intermediate Similarity	NPC10754
0.7975	Intermediate Similarity	NPC109967
0.7975	Intermediate Similarity	NPC474609
0.7975	Intermediate Similarity	NPC20530
0.7975	Intermediate Similarity	NPC474302
0.7975	Intermediate Similarity	NPC321372
0.7975	Intermediate Similarity	NPC78554
0.7975	Intermediate Similarity	NPC469936
0.7975	Intermediate Similarity	NPC471787
0.7975	Intermediate Similarity	NPC129053
0.7964	Intermediate Similarity	NPC191930
0.7963	Intermediate Similarity	NPC100134
0.7963	Intermediate Similarity	NPC268193
0.7963	Intermediate Similarity	NPC223701
0.7963	Intermediate Similarity	NPC469405
0.7963	Intermediate Similarity	NPC293286
0.7963	Intermediate Similarity	NPC137301
0.7963	Intermediate Similarity	NPC209760
0.7963	Intermediate Similarity	NPC472583
0.7963	Intermediate Similarity	NPC311579
0.7963	Intermediate Similarity	NPC478231
0.7963	Intermediate Similarity	NPC88983
0.7963	Intermediate Similarity	NPC236756
0.7963	Intermediate Similarity	NPC7989
0.7962	Intermediate Similarity	NPC51887
0.7962	Intermediate Similarity	NPC476178
0.7962	Intermediate Similarity	NPC245482
0.7962	Intermediate Similarity	NPC10302
0.7962	Intermediate Similarity	NPC470216
0.7962	Intermediate Similarity	NPC301751
0.7962	Intermediate Similarity	NPC105381
0.7962	Intermediate Similarity	NPC210425
0.7962	Intermediate Similarity	NPC280404
0.7962	Intermediate Similarity	NPC475705
0.7962	Intermediate Similarity	NPC117836
0.7962	Intermediate Similarity	NPC277426
0.7962	Intermediate Similarity	NPC86373
0.7952	Intermediate Similarity	NPC27942

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC226801 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	261
0.1-0.2	790
0.2-0.3	1737
0.3-0.4	2677
0.4-0.5	2067
0.5-0.6	1182
0.6-0.7	349
0.7-0.8	91
0.8-0.85	7
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8355	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.8269	Intermediate Similarity	NPD5403	Approved
0.8258	Intermediate Similarity	NPD5401	Approved
0.8137	Intermediate Similarity	NPD5402	Approved
0.8037	Intermediate Similarity	NPD7075	Discontinued
0.8026	Intermediate Similarity	NPD1510	Phase 2
0.8012	Intermediate Similarity	NPD6801	Discontinued
0.7963	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7935	Intermediate Similarity	NPD1652	Phase 2
0.7888	Intermediate Similarity	NPD4380	Phase 2
0.7848	Intermediate Similarity	NPD6799	Approved
0.7836	Intermediate Similarity	NPD5953	Discontinued
0.7821	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7806	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7806	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7799	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7763	Intermediate Similarity	NPD1240	Approved
0.7756	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7756	Intermediate Similarity	NPD1549	Phase 2
0.7742	Intermediate Similarity	NPD1551	Phase 2
0.7711	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7697	Intermediate Similarity	NPD3817	Phase 2
0.7683	Intermediate Similarity	NPD1934	Approved
0.7669	Intermediate Similarity	NPD6599	Discontinued
0.7662	Intermediate Similarity	NPD1607	Approved
0.764	Intermediate Similarity	NPD1512	Approved
0.7616	Intermediate Similarity	NPD7286	Phase 2
0.7616	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7547	Intermediate Similarity	NPD3750	Approved
0.7545	Intermediate Similarity	NPD3882	Suspended
0.7544	Intermediate Similarity	NPD6166	Phase 2
0.7544	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7544	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7543	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.753	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.753	Intermediate Similarity	NPD2801	Approved
0.7516	Intermediate Similarity	NPD1511	Approved
0.7516	Intermediate Similarity	NPD2796	Approved
0.7457	Intermediate Similarity	NPD3818	Discontinued
0.7429	Intermediate Similarity	NPD6797	Phase 2
0.7427	Intermediate Similarity	NPD6232	Discontinued
0.741	Intermediate Similarity	NPD7411	Suspended
0.7399	Intermediate Similarity	NPD7473	Discontinued
0.7386	Intermediate Similarity	NPD7251	Discontinued
0.7372	Intermediate Similarity	NPD4340	Discontinued
0.7362	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7345	Intermediate Similarity	NPD7808	Phase 3
0.7337	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD7768	Phase 2
0.7333	Intermediate Similarity	NPD9717	Approved
0.7329	Intermediate Similarity	NPD9493	Approved
0.7321	Intermediate Similarity	NPD7819	Suspended
0.7317	Intermediate Similarity	NPD5049	Phase 3
0.7314	Intermediate Similarity	NPD7054	Approved
0.7308	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD1203	Approved
0.7296	Intermediate Similarity	NPD2935	Discontinued
0.7294	Intermediate Similarity	NPD3749	Approved
0.729	Intermediate Similarity	NPD2313	Discontinued
0.7288	Intermediate Similarity	NPD6559	Discontinued
0.7278	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD7472	Approved
0.7273	Intermediate Similarity	NPD7074	Phase 3
0.7273	Intermediate Similarity	NPD920	Approved
0.7261	Intermediate Similarity	NPD447	Suspended
0.7256	Intermediate Similarity	NPD2532	Approved
0.7256	Intermediate Similarity	NPD2533	Approved
0.7256	Intermediate Similarity	NPD2534	Approved
0.7251	Intermediate Similarity	NPD919	Approved
0.7233	Intermediate Similarity	NPD7033	Discontinued
0.7233	Intermediate Similarity	NPD3748	Approved
0.7232	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD4628	Phase 3
0.716	Intermediate Similarity	NPD1243	Approved
0.7152	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD5124	Phase 1
0.7152	Intermediate Similarity	NPD230	Phase 1
0.7152	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD422	Phase 1
0.7143	Intermediate Similarity	NPD2798	Approved
0.7143	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD4308	Phase 3
0.7117	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD943	Approved
0.7083	Intermediate Similarity	NPD3226	Approved
0.707	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.707	Intermediate Similarity	NPD6798	Discontinued
0.7062	Intermediate Similarity	NPD3751	Discontinued
0.7055	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD2800	Approved
0.7051	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD6832	Phase 2
0.7039	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7029	Intermediate Similarity	NPD7229	Phase 3
0.7019	Intermediate Similarity	NPD2799	Discontinued
0.7	Intermediate Similarity	NPD6651	Approved
0.6995	Remote Similarity	NPD8434	Phase 2
0.6994	Remote Similarity	NPD6971	Discontinued
0.6971	Remote Similarity	NPD1247	Approved
0.6968	Remote Similarity	NPD2797	Approved
0.6962	Remote Similarity	NPD1296	Phase 2
0.6962	Remote Similarity	NPD3268	Approved
0.6962	Remote Similarity	NPD411	Approved
0.6937	Remote Similarity	NPD1933	Approved
0.6937	Remote Similarity	NPD6355	Discontinued
0.6933	Remote Similarity	NPD2346	Discontinued
0.6928	Remote Similarity	NPD7440	Discontinued
0.6927	Remote Similarity	NPD7435	Discontinued
0.6927	Remote Similarity	NPD5844	Phase 1
0.6923	Remote Similarity	NPD8312	Approved
0.6923	Remote Similarity	NPD8313	Approved
0.6923	Remote Similarity	NPD1019	Discontinued
0.6919	Remote Similarity	NPD1465	Phase 2
0.6918	Remote Similarity	NPD4062	Phase 3
0.6914	Remote Similarity	NPD5494	Approved
0.6914	Remote Similarity	NPD651	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6903	Remote Similarity	NPD3225	Approved
0.6902	Remote Similarity	NPD8150	Discontinued
0.6887	Remote Similarity	NPD9545	Approved
0.6875	Remote Similarity	NPD6959	Discontinued
0.6875	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD1613	Approved
0.6875	Remote Similarity	NPD4307	Phase 2
0.6867	Remote Similarity	NPD6190	Approved
0.6864	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.686	Remote Similarity	NPD37	Approved
0.6859	Remote Similarity	NPD6780	Approved
0.6859	Remote Similarity	NPD6776	Approved
0.6859	Remote Similarity	NPD6782	Approved
0.6859	Remote Similarity	NPD1470	Approved
0.6859	Remote Similarity	NPD6777	Approved
0.6859	Remote Similarity	NPD6778	Approved
0.6859	Remote Similarity	NPD6779	Approved
0.6859	Remote Similarity	NPD6781	Approved
0.6855	Remote Similarity	NPD3764	Approved
0.6836	Remote Similarity	NPD3787	Discontinued
0.6832	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6829	Remote Similarity	NPD2344	Approved
0.6824	Remote Similarity	NPD1653	Approved
0.6815	Remote Similarity	NPD5647	Approved
0.6813	Remote Similarity	NPD6764	Approved
0.6813	Remote Similarity	NPD6233	Phase 2
0.6813	Remote Similarity	NPD6765	Approved
0.6798	Remote Similarity	NPD3926	Phase 2
0.6792	Remote Similarity	NPD3027	Phase 3
0.6781	Remote Similarity	NPD74	Approved
0.6781	Remote Similarity	NPD9266	Approved
0.6776	Remote Similarity	NPD1548	Phase 1
0.6776	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6768	Remote Similarity	NPD6099	Approved
0.6768	Remote Similarity	NPD6100	Approved
0.6761	Remote Similarity	NPD6234	Discontinued
0.6752	Remote Similarity	NPD3267	Approved
0.6752	Remote Similarity	NPD3266	Approved
0.6747	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6746	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6743	Remote Similarity	NPD4967	Phase 2
0.6743	Remote Similarity	NPD4965	Approved
0.6743	Remote Similarity	NPD4966	Approved
0.6742	Remote Similarity	NPD5710	Approved
0.6742	Remote Similarity	NPD5711	Approved
0.6727	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6727	Remote Similarity	NPD6800	Clinical (unspecified phase)
0.6717	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6717	Remote Similarity	NPD7874	Approved
0.6712	Remote Similarity	NPD9267	Approved
0.6712	Remote Similarity	NPD9264	Approved
0.6712	Remote Similarity	NPD9263	Approved
0.671	Remote Similarity	NPD1201	Approved
0.671	Remote Similarity	NPD1610	Phase 2
0.6709	Remote Similarity	NPD5740	Clinical (unspecified phase)
0.6709	Remote Similarity	NPD6085	Phase 2
0.6705	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD2424	Discontinued
0.6686	Remote Similarity	NPD4288	Approved
0.6686	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD7458	Discontinued
0.6667	Remote Similarity	NPD1608	Approved
0.6667	Remote Similarity	NPD2309	Approved
0.6667	Remote Similarity	NPD7697	Approved
0.6667	Remote Similarity	NPD7696	Phase 3
0.6667	Remote Similarity	NPD7698	Approved
0.6667	Remote Similarity	NPD2354	Approved
0.6667	Remote Similarity	NPD9494	Approved
0.6667	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6649	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD4662	Approved
0.6647	Remote Similarity	NPD2654	Approved
0.6647	Remote Similarity	NPD4661	Approved
0.6646	Remote Similarity	NPD1164	Approved
0.6645	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6633	Remote Similarity	NPD7870	Phase 2
0.6633	Remote Similarity	NPD7871	Phase 2
0.6627	Remote Similarity	NPD6002	Phase 3
0.6627	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6627	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6627	Remote Similarity	NPD6005	Phase 3

Structure

CID226801 OpenBabel06191716022D 23 25 0 0 1 0 0 0 0 0999 V2000 -1.6654 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9615 5.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1636 0.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1636 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3309 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8327 0.4808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3309 1.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8327 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 1.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8327 1.4423 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8327 0.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9615 3.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.9231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3309 2.8846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 2.8846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6654 1.9231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9231 3.5885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4808 2.7558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4808 4.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 1 1 1 0 0 0 6 12 1 0 0 0 0 6 23 1 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 17 2 0 0 0 0 12 15 1 1 0 0 0 12 18 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 14 21 1 0 0 0 0 15 20 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	57333288
ChEMBL	CHEMBL2012302
ZINC

Physicochemical Properties

Molecular Weight:	338.05
ALogP:	-1.2499
MLogP:	2.23
XLogP:	0.907
# Rotatable Bonds:	7
Polar Surface Area:	138.59
# H-Bond Aceptor:	5
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	23

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