NPASS Natural Product

Natural Product: NPC22195

Natural Product ID:	NPC22195
Common Name:	1,5-Dihydroxy-3-Methoxy-8-[(2R,3S,4R,5R,6S)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyxanthen-9-One
IUPAC Name:	1,5-dihydroxy-3-methoxy-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
Synonyms:
Molecular Formula:	C20H20O11
Standard InCHIKey:	XMVBNLMKPMPWAX-DZUHBENNSA-N
Standard InCHI:	InChI=1S/C20H20O11/c1-28-7-4-9(23)13-11(5-7)29-19-8(22)2-3-10(14(19)16(13)25)30-20-18(27)17(26)15(24)12(6-21)31-20/h2-5,12,15,17-18,20-24,26-27H,6H2,1H3/t12-,15-,17+,18-,20-/m0/s1
Canonical SMILES:	OC[C@@H]1O[C@H](Oc2ccc(c3c2c(=O)c2c(o3)cc(cc2O)OC)O)[C@H]([C@@H]([C@H]1O)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO28011	Swertia japonica	Species	Gentianaceae	Eukaryota	HerDing*
NPO2806	Gentiana nivalis	Species	Gentianaceae	Eukaryota	HerDing*
NPO31193	Gentiana campestris	Species	Gentianaceae	Eukaryota	HerDing*
NPO7985	Swertia tosaensis	Species	Gentianaceae	Eukaryota	HerDing*
NPO28996	Caloglossa leprieurii	Species	Delesseriaceae	Eukaryota	UNPD*
NPO29129	Rhodiola heterodonta	Species	Crassulaceae	Eukaryota	UNPD*
NPO28502	Rhabdastrella globostellata	Species	Ancorinidae	Eukaryota	UNPD*
NPO15376	Gentiana ramosa	Species	Gentianaceae	Eukaryota	TCMID*
NPO26420	Swertia perennis	Species	Gentianaceae	Eukaryota	TCMID*
NPO12166	Gentiana bavarica	Species	Gentianaceae	Eukaryota	TCMID*
NPO2806	Gentiana nivalis	Species	Gentianaceae	Eukaryota	TCMID*
NPO19705	Gentianella campestris	Species	Gentianaceae	Eukaryota	TCMID*
NPO22457	Swertia calycina	Species	Gentianaceae	Eukaryota	TCMID*
NPO22601	Gentiana germanica	Species	Gentianaceae	Eukaryota	TCMID*
NPO12460	Gentiana japonica	Species	Gentianaceae	Eukaryota	TCMID*
NPO2743	Swertia purpurascens	Species	Gentianaceae	Eukaryota	TCMID*
NPO28011	Swertia japonica	Species	Gentianaceae	Eukaryota	TCMID*
NPO1238	Gentiana brachyphylla	Species	Gentianaceae	Eukaryota	TCMID*
NPO7985	Swertia tosaensis	Species	Gentianaceae	Eukaryota	TCMID*
NPO12166	Gentiana bavarica	Species	Gentianaceae	Eukaryota	HerDing*
NPO1238	Gentiana brachyphylla	Species	Gentianaceae	Eukaryota	HerDing*
NPO12460	Gentiana japonica	Species	Gentianaceae	Eukaryota	HerDing*
NPO15376	Gentiana ramosa	Species	Gentianaceae	Eukaryota	HerDing*
NPO22457	Swertia calycina	Species	Gentianaceae	Eukaryota	HerDing*
NPO22601	Gentiana germanica	Species	Gentianaceae	Eukaryota	HerDing*
NPO26420	Swertia perennis	Species	Gentianaceae	Eukaryota	HerDing*
NPO2743	Swertia purpurascens	Species	Gentianaceae	Eukaryota	HerDing*

Biological Activity

Activity Type	# Activity
Potency	3

Activity Type	# Activity
Individual Protein	2
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT10	Individual Protein	Geminin	Homo sapiens	Potency	517.4	nM	PubChem BioAssay data set
NPT755	Individual Protein	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	Homo sapiens	Potency	79432.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	39810.7	nM	PubChem BioAssay data set

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 NPC22195 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	335
0.1-0.2	1235
0.2-0.3	2574
0.3-0.4	5975
0.4-0.5	6525
0.5-0.6	3227
0.6-0.7	3318
0.7-0.8	4354
0.8-0.85	1572
0.85-0.9	1112
0.9-0.95	519
0.95-1	143

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC21190
1.0	High Similarity	NPC183357
0.9937	High Similarity	NPC112755
0.9937	High Similarity	NPC471457
0.9937	High Similarity	NPC472381
0.9937	High Similarity	NPC210042
0.9937	High Similarity	NPC170675
0.9937	High Similarity	NPC472383
0.9937	High Similarity	NPC95855
0.9876	High Similarity	NPC236191
0.9876	High Similarity	NPC239549
0.9876	High Similarity	NPC51774
0.9875	High Similarity	NPC44558
0.9875	High Similarity	NPC471416
0.9875	High Similarity	NPC474434
0.9875	High Similarity	NPC34287
0.9874	High Similarity	NPC93099
0.9814	High Similarity	NPC301683
0.9814	High Similarity	NPC267254
0.9814	High Similarity	NPC48773
0.9814	High Similarity	NPC205076
0.9814	High Similarity	NPC472386
0.9814	High Similarity	NPC307518
0.9812	High Similarity	NPC201292
0.9812	High Similarity	NPC229687
0.9812	High Similarity	NPC469931
0.9812	High Similarity	NPC45638
0.9812	High Similarity	NPC475942
0.9812	High Similarity	NPC183036
0.9812	High Similarity	NPC93337
0.9812	High Similarity	NPC58053
0.9812	High Similarity	NPC186807
0.9812	High Similarity	NPC105025
0.9812	High Similarity	NPC226294
0.9811	High Similarity	NPC5778
0.9811	High Similarity	NPC236934
0.9753	High Similarity	NPC204693
0.9752	High Similarity	NPC105511
0.9752	High Similarity	NPC224462
0.975	High Similarity	NPC45618
0.975	High Similarity	NPC58716
0.975	High Similarity	NPC45400
0.975	High Similarity	NPC146792
0.9693	High Similarity	NPC102028
0.9693	High Similarity	NPC142996
0.9691	High Similarity	NPC3583
0.9691	High Similarity	NPC476405
0.9691	High Similarity	NPC156977
0.9691	High Similarity	NPC172807
0.9691	High Similarity	NPC211594
0.9691	High Similarity	NPC117260
0.9691	High Similarity	NPC254540
0.9691	High Similarity	NPC259152
0.9688	High Similarity	NPC99957
0.9688	High Similarity	NPC181616
0.9686	High Similarity	NPC29830
0.9634	High Similarity	NPC472384
0.9634	High Similarity	NPC268533
0.9634	High Similarity	NPC472382
0.9634	High Similarity	NPC472380
0.9634	High Similarity	NPC169733
0.9632	High Similarity	NPC21666
0.9632	High Similarity	NPC42773
0.9632	High Similarity	NPC169977
0.9632	High Similarity	NPC45522
0.9632	High Similarity	NPC24043
0.9632	High Similarity	NPC101026
0.963	High Similarity	NPC84265
0.963	High Similarity	NPC245014
0.963	High Similarity	NPC44328
0.963	High Similarity	NPC231194
0.963	High Similarity	NPC105095
0.963	High Similarity	NPC79056
0.963	High Similarity	NPC293004
0.963	High Similarity	NPC177731
0.963	High Similarity	NPC51326
0.963	High Similarity	NPC282987
0.9627	High Similarity	NPC229729
0.9627	High Similarity	NPC135345
0.9627	High Similarity	NPC477502
0.9625	High Similarity	NPC311830
0.9625	High Similarity	NPC165720
0.9625	High Similarity	NPC22832
0.9623	High Similarity	NPC300537
0.9623	High Similarity	NPC127782
0.9576	High Similarity	NPC476623
0.9576	High Similarity	NPC476621
0.9576	High Similarity	NPC476620
0.9576	High Similarity	NPC472387
0.9576	High Similarity	NPC476618
0.9576	High Similarity	NPC476619
0.9576	High Similarity	NPC476622
0.9576	High Similarity	NPC168584
0.9573	High Similarity	NPC472607
0.9573	High Similarity	NPC477848
0.9571	High Similarity	NPC261254
0.9571	High Similarity	NPC475155
0.9571	High Similarity	NPC256760
0.9568	High Similarity	NPC209296
0.9568	High Similarity	NPC52382
0.9568	High Similarity	NPC43587
0.9568	High Similarity	NPC270578
0.9568	High Similarity	NPC195257
0.9568	High Similarity	NPC293629
0.9565	High Similarity	NPC115674
0.9565	High Similarity	NPC210073
0.9563	High Similarity	NPC222936
0.9563	High Similarity	NPC94777
0.9563	High Similarity	NPC243930
0.9563	High Similarity	NPC88023
0.9563	High Similarity	NPC284960
0.9563	High Similarity	NPC309025
0.9563	High Similarity	NPC127415
0.9563	High Similarity	NPC191306
0.9563	High Similarity	NPC19709
0.9563	High Similarity	NPC88043
0.9563	High Similarity	NPC270335
0.9518	High Similarity	NPC126784
0.9518	High Similarity	NPC470443
0.9518	High Similarity	NPC473571
0.9518	High Similarity	NPC470444
0.9518	High Similarity	NPC110941
0.9518	High Similarity	NPC241423
0.9518	High Similarity	NPC473682
0.9515	High Similarity	NPC198324
0.9515	High Similarity	NPC65563
0.9515	High Similarity	NPC472385
0.9515	High Similarity	NPC233994
0.9515	High Similarity	NPC211532
0.9515	High Similarity	NPC8573
0.9515	High Similarity	NPC470949
0.9512	High Similarity	NPC208668
0.9509	High Similarity	NPC150767
0.9509	High Similarity	NPC52353
0.9509	High Similarity	NPC194483
0.9509	High Similarity	NPC78734
0.9509	High Similarity	NPC212748
0.9506	High Similarity	NPC160156
0.9506	High Similarity	NPC92565
0.9506	High Similarity	NPC116745
0.95	High Similarity	NPC77660
0.95	High Similarity	NPC189142
0.95	High Similarity	NPC473043
0.9464	High Similarity	NPC148710
0.9461	High Similarity	NPC473071
0.9461	High Similarity	NPC473073
0.9455	High Similarity	NPC264735
0.9455	High Similarity	NPC135277
0.9455	High Similarity	NPC49344
0.9455	High Similarity	NPC101191
0.9455	High Similarity	NPC210094
0.9455	High Similarity	NPC108202
0.9455	High Similarity	NPC237435
0.9455	High Similarity	NPC115760
0.9455	High Similarity	NPC43211
0.9451	High Similarity	NPC235575
0.9448	High Similarity	NPC203050
0.9448	High Similarity	NPC219904
0.9448	High Similarity	NPC471287
0.9448	High Similarity	NPC61791
0.9448	High Similarity	NPC225434
0.9448	High Similarity	NPC223747
0.9448	High Similarity	NPC105283
0.9448	High Similarity	NPC86008
0.9448	High Similarity	NPC120099
0.9444	High Similarity	NPC8856
0.9444	High Similarity	NPC21100
0.9444	High Similarity	NPC70441
0.9444	High Similarity	NPC197285
0.9441	High Similarity	NPC470178
0.9441	High Similarity	NPC168822
0.9437	High Similarity	NPC182045
0.9405	High Similarity	NPC470446
0.9405	High Similarity	NPC470449
0.9405	High Similarity	NPC470447
0.9405	High Similarity	NPC473072
0.9405	High Similarity	NPC470445
0.9398	High Similarity	NPC257714
0.9398	High Similarity	NPC472991
0.9398	High Similarity	NPC472992
0.9394	High Similarity	NPC4390
0.9394	High Similarity	NPC172033
0.9394	High Similarity	NPC175230
0.9394	High Similarity	NPC88560
0.939	High Similarity	NPC95866
0.939	High Similarity	NPC204937
0.939	High Similarity	NPC285197
0.939	High Similarity	NPC218488
0.939	High Similarity	NPC149011
0.939	High Similarity	NPC67105
0.939	High Similarity	NPC206123
0.9387	High Similarity	NPC173637
0.9387	High Similarity	NPC84362
0.9387	High Similarity	NPC471288
0.9387	High Similarity	NPC226304
0.9387	High Similarity	NPC14662
0.9387	High Similarity	NPC325555
0.9387	High Similarity	NPC223424
0.9387	High Similarity	NPC42892
0.9387	High Similarity	NPC127546

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC22195 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	334
0.1-0.2	877
0.2-0.3	1753
0.3-0.4	2665
0.4-0.5	1870
0.5-0.6	1029
0.6-0.7	444
0.7-0.8	143
0.8-0.85	24
0.85-0.9	8
0.9-0.95	11
0.95-1	3

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.963	High Similarity	NPD7074	Phase 3
0.9568	High Similarity	NPD7054	Approved
0.9509	High Similarity	NPD7472	Approved
0.9455	High Similarity	NPD4338	Clinical (unspecified phase)
0.9387	High Similarity	NPD3818	Discontinued
0.9333	High Similarity	NPD6797	Phase 2
0.9277	High Similarity	NPD7251	Discontinued
0.9222	High Similarity	NPD7808	Phase 3
0.9146	High Similarity	NPD6168	Clinical (unspecified phase)
0.9146	High Similarity	NPD6166	Phase 2
0.9146	High Similarity	NPD6167	Clinical (unspecified phase)
0.913	High Similarity	NPD4381	Clinical (unspecified phase)
0.9119	High Similarity	NPD1934	Approved
0.9062	High Similarity	NPD2801	Approved
0.8944	High Similarity	NPD2393	Clinical (unspecified phase)
0.8869	High Similarity	NPD7804	Clinical (unspecified phase)
0.872	High Similarity	NPD4868	Clinical (unspecified phase)
0.8675	High Similarity	NPD5494	Approved
0.8606	High Similarity	NPD3882	Suspended
0.8545	High Similarity	NPD3817	Phase 2
0.8528	High Similarity	NPD4380	Phase 2
0.85	High Similarity	NPD1511	Approved
0.8497	Intermediate Similarity	NPD6559	Discontinued
0.8439	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8395	Intermediate Similarity	NPD1512	Approved
0.8333	Intermediate Similarity	NPD7075	Discontinued
0.8324	Intermediate Similarity	NPD5844	Phase 1
0.8323	Intermediate Similarity	NPD5402	Approved
0.8293	Intermediate Similarity	NPD1653	Approved
0.8263	Intermediate Similarity	NPD1465	Phase 2
0.8239	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8239	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8187	Intermediate Similarity	NPD1549	Phase 2
0.8177	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8161	Intermediate Similarity	NPD7228	Approved
0.8155	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.814	Intermediate Similarity	NPD6232	Discontinued
0.811	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8107	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8103	Intermediate Similarity	NPD7473	Discontinued
0.8095	Intermediate Similarity	NPD6801	Discontinued
0.8081	Intermediate Similarity	NPD6959	Discontinued
0.8066	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8047	Intermediate Similarity	NPD7819	Suspended
0.8036	Intermediate Similarity	NPD7411	Suspended
0.8012	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7989	Intermediate Similarity	NPD8313	Approved
0.7989	Intermediate Similarity	NPD8312	Approved
0.7978	Intermediate Similarity	NPD7685	Pre-registration
0.7977	Intermediate Similarity	NPD7199	Phase 2
0.7965	Intermediate Similarity	NPD6234	Discontinued
0.7955	Intermediate Similarity	NPD3751	Discontinued
0.795	Intermediate Similarity	NPD2796	Approved
0.7939	Intermediate Similarity	NPD6799	Approved
0.7931	Intermediate Similarity	NPD3787	Discontinued
0.7904	Intermediate Similarity	NPD5403	Approved
0.7901	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7892	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7888	Intermediate Similarity	NPD1510	Phase 2
0.7882	Intermediate Similarity	NPD37	Approved
0.7872	Intermediate Similarity	NPD6778	Approved
0.7872	Intermediate Similarity	NPD6781	Approved
0.7872	Intermediate Similarity	NPD6776	Approved
0.7872	Intermediate Similarity	NPD6782	Approved
0.7872	Intermediate Similarity	NPD6779	Approved
0.7872	Intermediate Similarity	NPD6780	Approved
0.7872	Intermediate Similarity	NPD6777	Approved
0.7862	Intermediate Similarity	NPD1613	Approved
0.7862	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7849	Intermediate Similarity	NPD4965	Approved
0.7849	Intermediate Similarity	NPD4966	Approved
0.7849	Intermediate Similarity	NPD4967	Phase 2
0.7791	Intermediate Similarity	NPD7266	Discontinued
0.7784	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7784	Intermediate Similarity	NPD5401	Approved
0.7771	Intermediate Similarity	NPD1247	Approved
0.7765	Intermediate Similarity	NPD6599	Discontinued
0.775	Intermediate Similarity	NPD1240	Approved
0.775	Intermediate Similarity	NPD943	Approved
0.7749	Intermediate Similarity	NPD7435	Discontinued
0.7749	Intermediate Similarity	NPD7696	Phase 3
0.7749	Intermediate Similarity	NPD7697	Approved
0.7749	Intermediate Similarity	NPD7698	Approved
0.7744	Intermediate Similarity	NPD7783	Phase 2
0.7744	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.774	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7732	Intermediate Similarity	NPD8151	Discontinued
0.7725	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7684	Intermediate Similarity	NPD3926	Phase 2
0.768	Intermediate Similarity	NPD7240	Approved
0.768	Intermediate Similarity	NPD7701	Phase 2
0.7673	Intermediate Similarity	NPD3027	Phase 3
0.7654	Intermediate Similarity	NPD1607	Approved
0.7651	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.763	Intermediate Similarity	NPD8455	Phase 2
0.7629	Intermediate Similarity	NPD7584	Approved
0.7622	Intermediate Similarity	NPD2935	Discontinued
0.7617	Intermediate Similarity	NPD7871	Phase 2
0.7617	Intermediate Similarity	NPD7870	Phase 2
0.761	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7606	Intermediate Similarity	NPD6534	Approved
0.7606	Intermediate Similarity	NPD6535	Approved
0.7605	Intermediate Similarity	NPD6190	Approved
0.7604	Intermediate Similarity	NPD6823	Phase 2
0.76	Intermediate Similarity	NPD3749	Approved
0.7593	Intermediate Similarity	NPD230	Phase 1
0.7593	Intermediate Similarity	NPD1933	Approved
0.7579	Intermediate Similarity	NPD7700	Phase 2
0.7579	Intermediate Similarity	NPD7699	Phase 2
0.7557	Intermediate Similarity	NPD919	Approved
0.7547	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7545	Intermediate Similarity	NPD4628	Phase 3
0.7545	Intermediate Similarity	NPD3750	Approved
0.7543	Intermediate Similarity	NPD7768	Phase 2
0.753	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7513	Intermediate Similarity	NPD7874	Approved
0.7513	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD447	Suspended
0.7475	Intermediate Similarity	NPD7801	Approved
0.7471	Intermediate Similarity	NPD2532	Approved
0.7471	Intermediate Similarity	NPD2533	Approved
0.7471	Intermediate Similarity	NPD2534	Approved
0.741	Intermediate Similarity	NPD1551	Phase 2
0.7409	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7381	Intermediate Similarity	NPD2800	Approved
0.7381	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD6213	Phase 3
0.7368	Intermediate Similarity	NPD6212	Phase 3
0.7358	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD5953	Discontinued
0.7299	Intermediate Similarity	NPD3226	Approved
0.7296	Intermediate Similarity	NPD7680	Approved
0.7287	Intermediate Similarity	NPD8434	Phase 2
0.7287	Intermediate Similarity	NPD8150	Discontinued
0.7283	Intermediate Similarity	NPD920	Approved
0.7278	Intermediate Similarity	NPD6674	Discontinued
0.7273	Intermediate Similarity	NPD6844	Discontinued
0.7267	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7259	Intermediate Similarity	NPD8320	Phase 1
0.7259	Intermediate Similarity	NPD8319	Approved
0.7254	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD3748	Approved
0.7236	Intermediate Similarity	NPD7585	Approved
0.7228	Intermediate Similarity	NPD7286	Phase 2
0.7222	Intermediate Similarity	NPD9494	Approved
0.7202	Intermediate Similarity	NPD6100	Approved
0.7202	Intermediate Similarity	NPD6099	Approved
0.72	Intermediate Similarity	NPD7458	Discontinued
0.7186	Intermediate Similarity	NPD7583	Approved
0.7178	Intermediate Similarity	NPD4908	Phase 1
0.717	Intermediate Similarity	NPD1091	Approved
0.7168	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7166	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD2346	Discontinued
0.716	Intermediate Similarity	NPD2344	Approved
0.715	Intermediate Similarity	NPD4360	Phase 2
0.715	Intermediate Similarity	NPD4363	Phase 3
0.715	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD2799	Discontinued
0.7143	Intermediate Similarity	NPD7033	Discontinued
0.7126	Intermediate Similarity	NPD6651	Approved
0.711	Intermediate Similarity	NPD7390	Discontinued
0.7104	Intermediate Similarity	NPD5242	Approved
0.7095	Intermediate Similarity	NPD5353	Approved
0.7091	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7091	Intermediate Similarity	NPD2313	Discontinued
0.7081	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD5619	Clinical (unspecified phase)
0.7076	Intermediate Similarity	NPD1243	Approved
0.7073	Intermediate Similarity	NPD6832	Phase 2
0.7071	Intermediate Similarity	NPD5005	Approved
0.7071	Intermediate Similarity	NPD5006	Approved
0.7069	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD2798	Approved
0.7052	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.705	Intermediate Similarity	NPD7211	Clinical (unspecified phase)
0.7049	Intermediate Similarity	NPD5710	Approved
0.7049	Intermediate Similarity	NPD5711	Approved
0.7048	Intermediate Similarity	NPD6233	Phase 2
0.7041	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7035	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7022	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD2861	Phase 2
0.7006	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.6995	Remote Similarity	NPD8127	Discontinued
0.6994	Remote Similarity	NPD1203	Approved
0.6994	Remote Similarity	NPD2309	Approved
0.6988	Remote Similarity	NPD6798	Discontinued
0.6984	Remote Similarity	NPD7549	Discontinued
0.6981	Remote Similarity	NPD8059	Phase 3
0.6981	Remote Similarity	NPD8058	Clinical (unspecified phase)
0.6979	Remote Similarity	NPD6842	Approved
0.6979	Remote Similarity	NPD6841	Approved
0.6979	Remote Similarity	NPD6843	Phase 3
0.6977	Remote Similarity	NPD1652	Phase 2

Structure

CID22195 OpenBabel06191715352D 31 34 0 0 1 0 0 0 0 0999 V2000 -6.9282 -4.0000 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 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -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 -5.1962 -4.0000 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 -3.4641 -4.0000 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 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 1 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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 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 0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 2.0000 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 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 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 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 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 -0.8660 -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 28 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 10 1 0 0 0 0 4 7 2 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 21 1 0 0 0 0 7 28 1 0 0 0 0 8 19 2 0 0 0 0 8 22 1 0 0 0 0 9 13 2 0 0 0 0 9 23 1 0 0 0 0 10 14 2 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 6 1 1 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 6 0 0 0 16 25 2 0 0 0 0 17 18 1 0 0 0 0 17 26 1 1 0 0 0 18 20 1 0 0 0 0 18 27 1 6 0 0 0 19 29 1 0 0 0 0 20 30 1 1 0 0 0 20 31 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44144324
ChEMBL	CHEMBL1901330
ZINC

Physicochemical Properties

Molecular Weight:	436.10
ALogP:	-3.5975
MLogP:	2.45
XLogP:	-0.938
# Rotatable Bonds:	11
Polar Surface Area:	175.37
# H-Bond Aceptor:	6
# H-Bond Donor:	6
# Rings:	4
# Heavy Atoms:	31

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