NPASS Natural Product

Natural Product: NPC297342

Natural Product ID:	NPC297342
Common Name:	Sibiricose A6
IUPAC Name:	[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Synonyms:
Molecular Formula:	C23H32O15
Standard InCHIKey:	WTCVROXOIQEIRC-IBVGEFGBSA-N
Standard InCHI:	InChI=1S/C23H32O15/c1-33-11-5-10(6-12(34-2)16(11)28)3-4-15(27)36-21-18(30)14(8-25)37-23(21,9-26)38-22-20(32)19(31)17(29)13(7-24)35-22/h3-6,13-14,17-22,24-26,28-32H,7-9H2,1-2H3/b4-3+/t13-,14-,17-,18-,19+,20-,21+,22-,23+/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)O)(CO)O[C@H]1O[C@H](CO)[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	Isolation Part	Reference
NPO7539	Raphanus sativus	Species	Brassicaceae	Eukaryota	Seeds	PMID[25466198]
NPO27260	Polygala tenuifolia	Species	Polygalaceae	Eukaryota		TCMID*
NPO21485	Polygala sibirica	Species	Polygalaceae	Eukaryota		TCMID*

Biological Activity

Activity Type	# Activity
IC50	6
Others	1

Activity Type	# Activity
Cell Line	4
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	37400	nM	25466198
NPT2	Others	Unspecified		Inhibition	=	15	%	25466198
NPT81	Cell Line	A549	Homo sapiens	IC50	=	23950	nM	25466198
NPT146	Cell Line	SK-OV-3	Homo sapiens	IC50	=	20500	nM	25466198
NPT147	Cell Line	SK-MEL-2	Homo sapiens	IC50	=	23880	nM	25466198
NPT148	Cell Line	HCT-15	Homo sapiens	IC50	=	26990	nM	25466198
NPT1	Others	Radical scavenging activity		IC50	=	78.2	ug/ml	25466198

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 NPC297342 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	206
0.1-0.2	1041
0.2-0.3	2624
0.3-0.4	6211
0.4-0.5	6697
0.5-0.6	3459
0.6-0.7	5142
0.7-0.8	4397
0.8-0.85	801
0.85-0.9	258
0.9-0.95	50
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9645	High Similarity	NPC283839
0.9645	High Similarity	NPC90896
0.9632	High Similarity	NPC226005
0.9485	High Similarity	NPC157554
0.9444	High Similarity	NPC472611
0.9444	High Similarity	NPC289967
0.9444	High Similarity	NPC472612
0.9429	High Similarity	NPC110063
0.9416	High Similarity	NPC195196
0.9371	High Similarity	NPC106138
0.9362	High Similarity	NPC262182
0.9362	High Similarity	NPC83743
0.9362	High Similarity	NPC287615
0.9362	High Similarity	NPC216819
0.9348	High Similarity	NPC100389
0.9301	High Similarity	NPC478237
0.9265	High Similarity	NPC132895
0.9203	High Similarity	NPC37468
0.9203	High Similarity	NPC186418
0.9197	High Similarity	NPC471883
0.9167	High Similarity	NPC261122
0.9167	High Similarity	NPC28651
0.9167	High Similarity	NPC300262
0.9167	High Similarity	NPC199311
0.9167	High Similarity	NPC210611
0.9167	High Similarity	NPC80732
0.9167	High Similarity	NPC215095
0.9167	High Similarity	NPC201148
0.9167	High Similarity	NPC192763
0.9167	High Similarity	NPC3460
0.9149	High Similarity	NPC157816
0.9149	High Similarity	NPC140502
0.9143	High Similarity	NPC202700
0.9143	High Similarity	NPC210478
0.913	High Similarity	NPC185778
0.9124	High Similarity	NPC254398
0.9118	High Similarity	NPC219677
0.911	High Similarity	NPC213197
0.9097	High Similarity	NPC41844
0.9091	High Similarity	NPC252292
0.9091	High Similarity	NPC34587
0.9091	High Similarity	NPC476382
0.9091	High Similarity	NPC100998
0.9091	High Similarity	NPC34927
0.9085	High Similarity	NPC478239
0.9058	High Similarity	NPC107478
0.9051	High Similarity	NPC473924
0.9051	High Similarity	NPC470270
0.9051	High Similarity	NPC252833
0.9041	High Similarity	NPC470934
0.9041	High Similarity	NPC188393
0.9028	High Similarity	NPC199928
0.9028	High Similarity	NPC476865
0.8986	High Similarity	NPC49074
0.8986	High Similarity	NPC6836
0.898	High Similarity	NPC85192
0.898	High Similarity	NPC125823
0.898	High Similarity	NPC7145
0.898	High Similarity	NPC143480
0.8973	High Similarity	NPC206264
0.8973	High Similarity	NPC313334
0.8973	High Similarity	NPC212670
0.8971	High Similarity	NPC477294
0.8971	High Similarity	NPC477293
0.8971	High Similarity	NPC48315
0.8971	High Similarity	NPC229784
0.8971	High Similarity	NPC307110
0.8966	High Similarity	NPC232992
0.8958	High Similarity	NPC476869
0.8958	High Similarity	NPC476864
0.8958	High Similarity	NPC476866
0.8958	High Similarity	NPC476868
0.8944	High Similarity	NPC186406
0.8936	High Similarity	NPC212770
0.8936	High Similarity	NPC98777
0.8929	High Similarity	NPC164857
0.8921	High Similarity	NPC470881
0.8919	High Similarity	NPC478268
0.8913	High Similarity	NPC162093
0.8913	High Similarity	NPC473285
0.8904	High Similarity	NPC96294
0.8904	High Similarity	NPC93924
0.8897	High Similarity	NPC212890
0.8897	High Similarity	NPC109275
0.8897	High Similarity	NPC232880
0.8889	High Similarity	NPC476867
0.8889	High Similarity	NPC118385
0.8889	High Similarity	NPC472713
0.8889	High Similarity	NPC232228
0.8889	High Similarity	NPC292443
0.8889	High Similarity	NPC473046
0.8889	High Similarity	NPC472712
0.8889	High Similarity	NPC187774
0.8881	High Similarity	NPC469559
0.8865	High Similarity	NPC59324
0.8865	High Similarity	NPC124149
0.8865	High Similarity	NPC65530
0.8859	High Similarity	NPC150442
0.8857	High Similarity	NPC470236
0.8857	High Similarity	NPC55040
0.8851	High Similarity	NPC269914
0.8851	High Similarity	NPC478249
0.8844	High Similarity	NPC259347
0.8844	High Similarity	NPC471062
0.8844	High Similarity	NPC476386
0.8844	High Similarity	NPC94871
0.8844	High Similarity	NPC478242
0.8844	High Similarity	NPC306890
0.8844	High Similarity	NPC476398
0.8844	High Similarity	NPC470933
0.8844	High Similarity	NPC473427
0.8841	High Similarity	NPC248307
0.8841	High Similarity	NPC65942
0.8836	High Similarity	NPC52740
0.8836	High Similarity	NPC39657
0.8828	High Similarity	NPC477702
0.8824	High Similarity	NPC476873
0.8803	High Similarity	NPC171134
0.8803	High Similarity	NPC321184
0.8803	High Similarity	NPC321638
0.8803	High Similarity	NPC328273
0.8803	High Similarity	NPC220942
0.8794	High Similarity	NPC242028
0.8794	High Similarity	NPC203230
0.8794	High Similarity	NPC470572
0.8792	High Similarity	NPC53587
0.8792	High Similarity	NPC203664
0.8792	High Similarity	NPC169404
0.8792	High Similarity	NPC176186
0.8792	High Similarity	NPC470264
0.8786	High Similarity	NPC13745
0.8786	High Similarity	NPC48863
0.8786	High Similarity	NPC35731
0.8786	High Similarity	NPC251981
0.8786	High Similarity	NPC135127
0.8784	High Similarity	NPC257970
0.8784	High Similarity	NPC114740
0.8784	High Similarity	NPC470927
0.8777	High Similarity	NPC299144
0.8776	High Similarity	NPC102934
0.8776	High Similarity	NPC252402
0.875	High Similarity	NPC472860
0.875	High Similarity	NPC472714
0.875	High Similarity	NPC475084
0.875	High Similarity	NPC189115
0.875	High Similarity	NPC5262
0.8742	High Similarity	NPC476065
0.8733	High Similarity	NPC105827
0.8733	High Similarity	NPC246893
0.8733	High Similarity	NPC310661
0.8732	High Similarity	NPC476376
0.8723	High Similarity	NPC476870
0.8718	High Similarity	NPC59516
0.8716	High Similarity	NPC55158
0.8716	High Similarity	NPC286235
0.8716	High Similarity	NPC51328
0.8714	High Similarity	NPC25821
0.8714	High Similarity	NPC215833
0.8714	High Similarity	NPC69513
0.8699	High Similarity	NPC475096
0.8699	High Similarity	NPC476450
0.8696	High Similarity	NPC470633
0.8696	High Similarity	NPC248355
0.8696	High Similarity	NPC228769
0.8693	High Similarity	NPC289811
0.8693	High Similarity	NPC215400
0.8693	High Similarity	NPC160780
0.8693	High Similarity	NPC230531
0.8686	High Similarity	NPC156692
0.8686	High Similarity	NPC471882
0.8686	High Similarity	NPC173150
0.8686	High Similarity	NPC45224
0.8686	High Similarity	NPC471881
0.8686	High Similarity	NPC35288
0.8684	High Similarity	NPC11411
0.8681	High Similarity	NPC134405
0.8681	High Similarity	NPC472711
0.8681	High Similarity	NPC469661
0.8681	High Similarity	NPC476385
0.8676	High Similarity	NPC300326
0.8676	High Similarity	NPC27352
0.8676	High Similarity	NPC58279
0.8671	High Similarity	NPC197316
0.8671	High Similarity	NPC81515
0.8671	High Similarity	NPC64141
0.8671	High Similarity	NPC472350
0.8671	High Similarity	NPC476383
0.8671	High Similarity	NPC68092
0.8671	High Similarity	NPC89105
0.8667	High Similarity	NPC476352
0.8667	High Similarity	NPC302610
0.8667	High Similarity	NPC215060
0.8662	High Similarity	NPC177035
0.8662	High Similarity	NPC52277
0.8662	High Similarity	NPC25695
0.8662	High Similarity	NPC172818
0.8662	High Similarity	NPC199459
0.8662	High Similarity	NPC471719
0.8658	High Similarity	NPC147224
0.8658	High Similarity	NPC476871

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC297342 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	211
0.1-0.2	783
0.2-0.3	1728
0.3-0.4	2893
0.4-0.5	1846
0.5-0.6	1132
0.6-0.7	474
0.7-0.8	86
0.8-0.85	6
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8973	High Similarity	NPD1653	Approved
0.8671	High Similarity	NPD7266	Discontinued
0.8298	Intermediate Similarity	NPD3027	Phase 3
0.8199	Intermediate Similarity	NPD7228	Approved
0.8101	Intermediate Similarity	NPD6234	Discontinued
0.8086	Intermediate Similarity	NPD3818	Discontinued
0.8037	Intermediate Similarity	NPD7054	Approved
0.8013	Intermediate Similarity	NPD37	Approved
0.7988	Intermediate Similarity	NPD7472	Approved
0.7988	Intermediate Similarity	NPD7074	Phase 3
0.7975	Intermediate Similarity	NPD4965	Approved
0.7975	Intermediate Similarity	NPD4967	Phase 2
0.7975	Intermediate Similarity	NPD4966	Approved
0.7899	Intermediate Similarity	NPD1357	Approved
0.7892	Intermediate Similarity	NPD7685	Pre-registration
0.7877	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7877	Intermediate Similarity	NPD1613	Approved
0.7844	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7806	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7784	Intermediate Similarity	NPD7251	Discontinued
0.775	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7746	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7738	Intermediate Similarity	NPD7808	Phase 3
0.773	Intermediate Similarity	NPD1091	Approved
0.773	Intermediate Similarity	NPD3705	Approved
0.7727	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7725	Intermediate Similarity	NPD6797	Phase 2
0.7703	Intermediate Similarity	NPD230	Phase 1
0.7679	Intermediate Similarity	NPD6559	Discontinued
0.7679	Intermediate Similarity	NPD7240	Approved
0.7669	Intermediate Similarity	NPD7199	Phase 2
0.7603	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7602	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7597	Intermediate Similarity	NPD6190	Approved
0.7593	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7562	Intermediate Similarity	NPD1934	Approved
0.7534	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7531	Intermediate Similarity	NPD3882	Suspended
0.75	Intermediate Similarity	NPD2983	Phase 2
0.75	Intermediate Similarity	NPD2982	Phase 2
0.747	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD1652	Phase 2
0.7431	Intermediate Similarity	NPD2981	Phase 2
0.7425	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7425	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7425	Intermediate Similarity	NPD6166	Phase 2
0.7407	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD4357	Discontinued
0.7362	Intermediate Similarity	NPD3817	Phase 2
0.7361	Intermediate Similarity	NPD422	Phase 1
0.7355	Intermediate Similarity	NPD6674	Discontinued
0.7333	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7319	Intermediate Similarity	NPD228	Approved
0.7314	Intermediate Similarity	NPD6841	Approved
0.7314	Intermediate Similarity	NPD6842	Approved
0.7314	Intermediate Similarity	NPD6843	Phase 3
0.731	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7301	Intermediate Similarity	NPD2801	Approved
0.7297	Intermediate Similarity	NPD3018	Phase 2
0.7294	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7294	Intermediate Similarity	NPD5844	Phase 1
0.7279	Intermediate Similarity	NPD1358	Approved
0.7273	Intermediate Similarity	NPD7075	Discontinued
0.7268	Intermediate Similarity	NPD7680	Approved
0.7256	Intermediate Similarity	NPD5353	Approved
0.7254	Intermediate Similarity	NPD5536	Phase 2
0.7241	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD5124	Phase 1
0.7237	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD4380	Phase 2
0.7197	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD1465	Phase 2
0.7195	Intermediate Similarity	NPD2978	Approved
0.7195	Intermediate Similarity	NPD2977	Approved
0.7181	Intermediate Similarity	NPD9494	Approved
0.717	Intermediate Similarity	NPD5297	Approved
0.7152	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD6232	Discontinued
0.7091	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7091	Intermediate Similarity	NPD8455	Phase 2
0.7089	Intermediate Similarity	NPD4628	Phase 3
0.7089	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.708	Intermediate Similarity	NPD3134	Approved
0.7078	Intermediate Similarity	NPD2492	Phase 1
0.7078	Intermediate Similarity	NPD6653	Approved
0.7076	Intermediate Similarity	NPD7473	Discontinued
0.7066	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD1511	Approved
0.7048	Intermediate Similarity	NPD5402	Approved
0.7041	Intermediate Similarity	NPD8127	Discontinued
0.702	Intermediate Similarity	NPD4908	Phase 1
0.7013	Intermediate Similarity	NPD447	Suspended
0.7	Intermediate Similarity	NPD5058	Phase 3
0.7	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD3686	Approved
0.6994	Remote Similarity	NPD3687	Approved
0.6988	Remote Similarity	NPD7819	Suspended
0.6983	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6982	Remote Similarity	NPD5494	Approved
0.6975	Remote Similarity	NPD1512	Approved
0.6962	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD9269	Phase 2
0.6957	Remote Similarity	NPD6799	Approved
0.695	Remote Similarity	NPD969	Suspended
0.6948	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.6948	Remote Similarity	NPD4060	Phase 1
0.6948	Remote Similarity	NPD3620	Phase 2
0.6946	Remote Similarity	NPD6374	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD3496	Discontinued
0.6937	Remote Similarity	NPD2219	Phase 1
0.6933	Remote Similarity	NPD5403	Approved
0.6932	Remote Similarity	NPD7549	Discontinued
0.6928	Remote Similarity	NPD6801	Discontinued
0.6928	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD7097	Phase 1
0.6918	Remote Similarity	NPD4237	Approved
0.6918	Remote Similarity	NPD4236	Phase 3
0.6914	Remote Similarity	NPD2533	Approved
0.6914	Remote Similarity	NPD2532	Approved
0.6914	Remote Similarity	NPD2534	Approved
0.6903	Remote Similarity	NPD1933	Approved
0.6901	Remote Similarity	NPD7843	Approved
0.6899	Remote Similarity	NPD5763	Approved
0.6899	Remote Similarity	NPD5762	Approved
0.6893	Remote Similarity	NPD8312	Approved
0.6893	Remote Similarity	NPD8313	Approved
0.6892	Remote Similarity	NPD1610	Phase 2
0.6875	Remote Similarity	NPD7157	Approved
0.6875	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD4110	Phase 3
0.6871	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6855	Remote Similarity	NPD2424	Discontinued
0.6853	Remote Similarity	NPD5283	Phase 1
0.6849	Remote Similarity	NPD1548	Phase 1
0.6848	Remote Similarity	NPD6055	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD2861	Phase 2
0.6839	Remote Similarity	NPD3751	Discontinued
0.6835	Remote Similarity	NPD2935	Discontinued
0.6835	Remote Similarity	NPD1551	Phase 2
0.6824	Remote Similarity	NPD919	Approved
0.681	Remote Similarity	NPD5401	Approved
0.6807	Remote Similarity	NPD4675	Approved
0.6807	Remote Similarity	NPD4678	Approved
0.68	Remote Similarity	NPD4749	Approved
0.6795	Remote Similarity	NPD4340	Discontinued
0.6795	Remote Similarity	NPD6355	Discontinued
0.6792	Remote Similarity	NPD1375	Discontinued
0.6792	Remote Similarity	NPD3540	Phase 1
0.6786	Remote Similarity	NPD5773	Approved
0.6786	Remote Similarity	NPD5563	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD5772	Approved
0.6776	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6774	Remote Similarity	NPD6233	Phase 2
0.677	Remote Similarity	NPD3750	Approved
0.677	Remote Similarity	NPD8166	Discontinued
0.6768	Remote Similarity	NPD1940	Clinical (unspecified phase)
0.6766	Remote Similarity	NPD6385	Approved
0.6766	Remote Similarity	NPD6386	Approved
0.6766	Remote Similarity	NPD7411	Suspended
0.6763	Remote Similarity	NPD5242	Approved
0.6757	Remote Similarity	NPD4626	Approved
0.6753	Remote Similarity	NPD7095	Approved
0.675	Remote Similarity	NPD1549	Phase 2
0.6738	Remote Similarity	NPD2684	Approved
0.6735	Remote Similarity	NPD9545	Approved
0.6731	Remote Similarity	NPD1558	Phase 1
0.673	Remote Similarity	NPD3539	Phase 1
0.6728	Remote Similarity	NPD5307	Clinical (unspecified phase)
0.6719	Remote Similarity	NPD8151	Discontinued
0.6709	Remote Similarity	NPD4978	Clinical (unspecified phase)
0.6708	Remote Similarity	NPD3060	Approved
0.6707	Remote Similarity	NPD6599	Discontinued
0.6707	Remote Similarity	NPD7028	Phase 2
0.6706	Remote Similarity	NPD7768	Phase 2
0.6705	Remote Similarity	NPD3787	Discontinued
0.6689	Remote Similarity	NPD5691	Approved
0.6689	Remote Similarity	NPD9268	Approved
0.6687	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD291	Approved
0.6667	Remote Similarity	NPD290	Approved
0.6667	Remote Similarity	NPD5588	Approved
0.6667	Remote Similarity	NPD1510	Phase 2
0.6647	Remote Similarity	NPD3455	Phase 2
0.6647	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6645	Remote Similarity	NPD4625	Phase 3
0.6644	Remote Similarity	NPD1778	Approved
0.6644	Remote Similarity	NPD5126	Approved
0.6644	Remote Similarity	NPD5125	Phase 3
0.6644	Remote Similarity	NPD6671	Approved
0.6632	Remote Similarity	NPD7435	Discontinued
0.6627	Remote Similarity	NPD7945	Clinical (unspecified phase)
0.6624	Remote Similarity	NPD4140	Approved
0.6624	Remote Similarity	NPD1240	Approved
0.6606	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6606	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6605	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6604	Remote Similarity	NPD4538	Approved

Structure

CID297342 OpenBabel06191716102D 38 40 0 0 1 0 0 0 0 0999 V2000 -5.5599 1.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2801 4.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0074 3.8475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3383 3.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2946 2.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6547 4.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 -0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9855 3.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2727 2.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6328 4.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 -0.6910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3601 3.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9418 3.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0519 -0.1910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0519 0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1859 1.3090 0.0000 C 0 0 2 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 2.3198 0.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0519 -2.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6736 0.1280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 -0.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 4.2633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9200 3.0158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9179 -0.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 1.8968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9179 1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 2.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5817 1.5295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3019 4.9179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 -0.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 2.5691 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 1.4538 1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 15 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 6 12 2 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 11 16 2 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 7 1 1 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 14 8 1 6 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 15 27 2 0 0 0 0 15 36 1 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 6 0 0 0 18 21 1 0 0 0 0 18 30 1 1 0 0 0 19 20 1 0 0 0 0 19 31 1 1 0 0 0 20 22 1 0 0 0 0 20 32 1 6 0 0 0 21 23 1 6 0 0 0 21 36 1 0 0 0 0 22 35 1 0 0 0 0 22 38 1 6 0 0 0 23 9 1 1 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	6326021
ChEMBL	CHEMBL3581236
ZINC

Physicochemical Properties

Molecular Weight:	548.17
ALogP:	-4.1441
MLogP:	2.34
XLogP:	-2.528
# Rotatable Bonds:	21
Polar Surface Area:	234.29
# H-Bond Aceptor:	12
# H-Bond Donor:	8
# Rings:	3
# Heavy Atoms:	38

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