NPASS Natural Product

Natural Product: NPC306475

Natural Product ID:	NPC306475
Common Name:	Picropodophyllotoxin-7'-O-Beta-D-Glucopyranosyl-(1->6)-Beta-D-Glucopyranoside
IUPAC Name:	(5R,5aR,8aS,9R)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
Synonyms:
Molecular Formula:	C34H42O18
Standard InCHIKey:	XHMZLRFGDPKVBR-FXQJJEIKSA-N
Standard InCHI:	InChI=1S/C34H42O18/c1-43-18-4-12(5-19(44-2)31(18)45-3)22-13-6-16-17(49-11-48-16)7-14(13)30(15-9-46-32(42)23(15)22)52-34-29(41)27(39)25(37)21(51-34)10-47-33-28(40)26(38)24(36)20(8-35)50-33/h4-7,15,20-30,33-41H,8-11H2,1-3H3/t15-,20+,21+,22+,23+,24+,25+,26-,27-,28+,29+,30-,33+,34-/m0/s1
Canonical SMILES:	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3[C@H]4COC(=O)[C@H]4[C@@H](c4c3cc3OCOc3c4)c3cc(OC)c(c(c3)OC)OC)[C@@H]([C@H]([C@@H]2O)O)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	Isolation Part	Reference
NPO14752	Sinopodophyllum emodi	Species	Berberidaceae	Eukaryota	roots and rhizomes	PMID[21570846]
NPO6893	Dimorphotheca sinuata	Species	Asteraceae	Eukaryota		UNPD*
NPO4464	Senecio mexicanus	Species	Asteraceae	Eukaryota		UNPD*
NPO11417	Gesneria cardinalis	Species	Crambidae	Eukaryota		UNPD*
NPO10903	Sinopodophyllum hexandrum	Species	Berberidaceae	Eukaryota		UNPD*
NPO3025	Schefflera capitata	Species	Araliaceae	Eukaryota		UNPD*
NPO11163	Methylobacterium organophilum	Species	Methylobacteriaceae	Bacteria		UNPD*

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT165	Cell Line	HeLa	Homo sapiens	IC50	>	100000	nM	21570846
NPT91	Cell Line	KB	Homo sapiens	IC50	>	100000	nM	21570846

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 NPC306475 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	276
0.1-0.2	1075
0.2-0.3	2220
0.3-0.4	4204
0.4-0.5	6727
0.5-0.6	5157
0.6-0.7	5449
0.7-0.8	5058
0.8-0.85	602
0.85-0.9	97
0.9-0.95	19
0.95-1	5

Similarity Score	Similarity Level	Natural Product ID
0.9811	High Similarity	NPC179240
0.9744	High Similarity	NPC100465
0.9744	High Similarity	NPC152424
0.9686	High Similarity	NPC185498
0.956	High Similarity	NPC222531
0.9497	High Similarity	NPC14294
0.9497	High Similarity	NPC116759
0.9494	High Similarity	NPC115624
0.9363	High Similarity	NPC32373
0.9363	High Similarity	NPC237946
0.9308	High Similarity	NPC91634
0.9308	High Similarity	NPC268718
0.9308	High Similarity	NPC150943
0.9304	High Similarity	NPC19947
0.9304	High Similarity	NPC207584
0.9187	High Similarity	NPC119910
0.9187	High Similarity	NPC96593
0.9172	High Similarity	NPC245948
0.9167	High Similarity	NPC210642
0.9167	High Similarity	NPC13985
0.913	High Similarity	NPC288149
0.9062	High Similarity	NPC115281
0.9062	High Similarity	NPC181168
0.9062	High Similarity	NPC163527
0.8994	High Similarity	NPC30009
0.8994	High Similarity	NPC275690
0.8994	High Similarity	NPC103197
0.8994	High Similarity	NPC161609
0.8994	High Similarity	NPC273578
0.8981	High Similarity	NPC149505
0.8931	High Similarity	NPC65591
0.8931	High Similarity	NPC178574
0.891	High Similarity	NPC80230
0.891	High Similarity	NPC304687
0.891	High Similarity	NPC101755
0.891	High Similarity	NPC65574
0.891	High Similarity	NPC104024
0.8837	High Similarity	NPC114120
0.8837	High Similarity	NPC167045
0.8797	High Similarity	NPC262455
0.8797	High Similarity	NPC477698
0.8797	High Similarity	NPC35877
0.8797	High Similarity	NPC177476
0.8797	High Similarity	NPC95392
0.8797	High Similarity	NPC55715
0.8779	High Similarity	NPC473205
0.8779	High Similarity	NPC473776
0.8773	High Similarity	NPC241600
0.8773	High Similarity	NPC173726
0.8758	High Similarity	NPC136757
0.875	High Similarity	NPC56184
0.8742	High Similarity	NPC158635
0.8742	High Similarity	NPC229882
0.8736	High Similarity	NPC313063
0.8736	High Similarity	NPC286301
0.8701	High Similarity	NPC476358
0.8698	High Similarity	NPC129930
0.8698	High Similarity	NPC471920
0.8698	High Similarity	NPC114550
0.8698	High Similarity	NPC471921
0.8698	High Similarity	NPC473697
0.8698	High Similarity	NPC474075
0.8698	High Similarity	NPC20114
0.8698	High Similarity	NPC312006
0.8698	High Similarity	NPC292712
0.8698	High Similarity	NPC471922
0.8688	High Similarity	NPC303519
0.8688	High Similarity	NPC164082
0.8679	High Similarity	NPC174512
0.8679	High Similarity	NPC477695
0.8679	High Similarity	NPC474965
0.8679	High Similarity	NPC293757
0.8679	High Similarity	NPC668
0.8675	High Similarity	NPC25889
0.8634	High Similarity	NPC302610
0.8634	High Similarity	NPC477699
0.8625	High Similarity	NPC260781
0.8625	High Similarity	NPC225815
0.8625	High Similarity	NPC469707
0.8625	High Similarity	NPC214326
0.8625	High Similarity	NPC24425
0.8625	High Similarity	NPC218041
0.8625	High Similarity	NPC469706
0.8625	High Similarity	NPC182368
0.8625	High Similarity	NPC145979
0.8625	High Similarity	NPC185955
0.8625	High Similarity	NPC9933
0.8605	High Similarity	NPC35266
0.8598	High Similarity	NPC471878
0.8596	High Similarity	NPC475244
0.859	High Similarity	NPC151423
0.859	High Similarity	NPC287124
0.859	High Similarity	NPC40237
0.8589	High Similarity	NPC238834
0.8589	High Similarity	NPC186316
0.8588	High Similarity	NPC38438
0.858	High Similarity	NPC299706
0.858	High Similarity	NPC115466
0.858	High Similarity	NPC245615
0.858	High Similarity	NPC117911
0.858	High Similarity	NPC61604
0.8571	High Similarity	NPC474042
0.8571	High Similarity	NPC174734
0.8571	High Similarity	NPC477700
0.8571	High Similarity	NPC59516
0.8564	High Similarity	NPC473803
0.8562	High Similarity	NPC145569
0.8562	High Similarity	NPC216223
0.8547	High Similarity	NPC469397
0.8547	High Similarity	NPC472723
0.8537	High Similarity	NPC478055
0.8528	High Similarity	NPC348849
0.8528	High Similarity	NPC178195
0.8521	High Similarity	NPC79322
0.8521	High Similarity	NPC475453
0.8521	High Similarity	NPC473531
0.8509	High Similarity	NPC473989
0.8506	High Similarity	NPC188217
0.85	High Similarity	NPC304821
0.85	High Similarity	NPC262804
0.85	High Similarity	NPC40654
0.8491	Intermediate Similarity	NPC212890
0.8491	Intermediate Similarity	NPC276753
0.8491	Intermediate Similarity	NPC205796
0.8488	Intermediate Similarity	NPC469354
0.8481	Intermediate Similarity	NPC92693
0.8481	Intermediate Similarity	NPC218841
0.8481	Intermediate Similarity	NPC141569
0.8481	Intermediate Similarity	NPC475000
0.8481	Intermediate Similarity	NPC166884
0.8481	Intermediate Similarity	NPC477701
0.848	Intermediate Similarity	NPC469774
0.848	Intermediate Similarity	NPC135334
0.848	Intermediate Similarity	NPC469777
0.848	Intermediate Similarity	NPC32723
0.848	Intermediate Similarity	NPC469772
0.848	Intermediate Similarity	NPC469775
0.848	Intermediate Similarity	NPC469776
0.848	Intermediate Similarity	NPC100925
0.848	Intermediate Similarity	NPC469778
0.848	Intermediate Similarity	NPC295941
0.848	Intermediate Similarity	NPC469773
0.8476	Intermediate Similarity	NPC38699
0.8471	Intermediate Similarity	NPC176586
0.8471	Intermediate Similarity	NPC210354
0.8466	Intermediate Similarity	NPC474606
0.8462	Intermediate Similarity	NPC320471
0.8462	Intermediate Similarity	NPC471923
0.8462	Intermediate Similarity	NPC118162
0.8462	Intermediate Similarity	NPC83049
0.8457	Intermediate Similarity	NPC32079
0.8448	Intermediate Similarity	NPC195114
0.8447	Intermediate Similarity	NPC125570
0.8439	Intermediate Similarity	NPC297574
0.8434	Intermediate Similarity	NPC474043
0.843	Intermediate Similarity	NPC475197
0.843	Intermediate Similarity	NPC184624
0.843	Intermediate Similarity	NPC473467
0.8428	Intermediate Similarity	NPC477702
0.8427	Intermediate Similarity	NPC71385
0.8427	Intermediate Similarity	NPC230670
0.8424	Intermediate Similarity	NPC163635
0.8424	Intermediate Similarity	NPC29727
0.8418	Intermediate Similarity	NPC474288
0.8415	Intermediate Similarity	NPC198461
0.8415	Intermediate Similarity	NPC473425
0.8415	Intermediate Similarity	NPC312763
0.8405	Intermediate Similarity	NPC471154
0.84	Intermediate Similarity	NPC208797
0.84	Intermediate Similarity	NPC53680
0.8395	Intermediate Similarity	NPC238140
0.8391	Intermediate Similarity	NPC260300
0.8391	Intermediate Similarity	NPC80360
0.8385	Intermediate Similarity	NPC316676
0.8385	Intermediate Similarity	NPC270751
0.8385	Intermediate Similarity	NPC248132
0.8385	Intermediate Similarity	NPC130449
0.8385	Intermediate Similarity	NPC325720
0.8383	Intermediate Similarity	NPC470637
0.8383	Intermediate Similarity	NPC474770
0.8382	Intermediate Similarity	NPC473630
0.8382	Intermediate Similarity	NPC193377
0.838	Intermediate Similarity	NPC112708
0.8375	Intermediate Similarity	NPC321696
0.8375	Intermediate Similarity	NPC3982
0.8375	Intermediate Similarity	NPC193779
0.8375	Intermediate Similarity	NPC321958
0.8371	Intermediate Similarity	NPC7839
0.8371	Intermediate Similarity	NPC142291
0.8365	Intermediate Similarity	NPC187774
0.8365	Intermediate Similarity	NPC472712
0.8365	Intermediate Similarity	NPC191158
0.8365	Intermediate Similarity	NPC473046
0.8365	Intermediate Similarity	NPC118385
0.8365	Intermediate Similarity	NPC177644
0.8365	Intermediate Similarity	NPC472713
0.8365	Intermediate Similarity	NPC471063
0.8364	Intermediate Similarity	NPC234730
0.8363	Intermediate Similarity	NPC197708
0.8363	Intermediate Similarity	NPC658

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC306475 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	281
0.1-0.2	817
0.2-0.3	1612
0.3-0.4	2702
0.4-0.5	2066
0.5-0.6	1078
0.6-0.7	485
0.7-0.8	104
0.8-0.85	6
0.85-0.9	3
0.9-0.95	5
0.95-1	2

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9686	High Similarity	NPD7228	Approved
0.9568	High Similarity	NPD7240	Approved
0.9363	High Similarity	NPD4967	Phase 2
0.9363	High Similarity	NPD4966	Approved
0.9363	High Similarity	NPD4965	Approved
0.9245	High Similarity	NPD6234	Discontinued
0.9172	High Similarity	NPD37	Approved
0.8652	High Similarity	NPD7237	Clinical (unspecified phase)
0.8564	High Similarity	NPD7680	Approved
0.8554	High Similarity	NPD7199	Phase 2
0.8343	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.8239	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.8193	Intermediate Similarity	NPD8455	Phase 2
0.8182	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD7074	Phase 3
0.8	Intermediate Similarity	NPD7472	Approved
0.7966	Intermediate Similarity	NPD7808	Phase 3
0.795	Intermediate Similarity	NPD6674	Discontinued
0.7943	Intermediate Similarity	NPD7054	Approved
0.7921	Intermediate Similarity	NPD8312	Approved
0.7921	Intermediate Similarity	NPD8313	Approved
0.7841	Intermediate Similarity	NPD5844	Phase 1
0.7809	Intermediate Similarity	NPD7251	Discontinued
0.7784	Intermediate Similarity	NPD3818	Discontinued
0.7778	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7758	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7753	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7753	Intermediate Similarity	NPD6797	Phase 2
0.7727	Intermediate Similarity	NPD7473	Discontinued
0.7725	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7717	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7709	Intermediate Similarity	NPD7685	Pre-registration
0.7701	Intermediate Similarity	NPD8127	Discontinued
0.7668	Intermediate Similarity	NPD8151	Discontinued
0.7667	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7657	Intermediate Similarity	NPD6232	Discontinued
0.764	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7611	Intermediate Similarity	NPD6559	Discontinued
0.7609	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7607	Intermediate Similarity	NPD7266	Discontinued
0.7571	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7571	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7571	Intermediate Similarity	NPD6166	Phase 2
0.7558	Intermediate Similarity	NPD1465	Phase 2
0.7557	Intermediate Similarity	NPD3787	Discontinued
0.7543	Intermediate Similarity	NPD5494	Approved
0.7471	Intermediate Similarity	NPD1653	Approved
0.7458	Intermediate Similarity	NPD7229	Phase 3
0.7457	Intermediate Similarity	NPD7819	Suspended
0.7429	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7423	Intermediate Similarity	NPD7097	Phase 1
0.7375	Intermediate Similarity	NPD3027	Phase 3
0.7374	Intermediate Similarity	NPD7827	Phase 1
0.7314	Intermediate Similarity	NPD3817	Phase 2
0.7308	Intermediate Similarity	NPD3705	Approved
0.7303	Intermediate Similarity	NPD6959	Discontinued
0.7299	Intermediate Similarity	NPD1934	Approved
0.7294	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7293	Intermediate Similarity	NPD3751	Discontinued
0.7283	Intermediate Similarity	NPD7028	Phase 2
0.7257	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7239	Intermediate Similarity	NPD1613	Approved
0.7239	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7236	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7236	Intermediate Similarity	NPD7783	Phase 2
0.7231	Intermediate Similarity	NPD7435	Discontinued
0.7222	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD6355	Discontinued
0.7193	Intermediate Similarity	NPD2533	Approved
0.7193	Intermediate Similarity	NPD2532	Approved
0.7193	Intermediate Similarity	NPD2534	Approved
0.7184	Intermediate Similarity	NPD4380	Phase 2
0.716	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD8166	Discontinued
0.716	Intermediate Similarity	NPD4110	Phase 3
0.716	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7159	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7158	Intermediate Similarity	NPD7296	Approved
0.7143	Intermediate Similarity	NPD7696	Phase 3
0.7143	Intermediate Similarity	NPD7697	Approved
0.7143	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD7698	Approved
0.7135	Intermediate Similarity	NPD7075	Discontinued
0.7128	Intermediate Similarity	NPD8434	Phase 2
0.7126	Intermediate Similarity	NPD2438	Suspended
0.7126	Intermediate Similarity	NPD7458	Discontinued
0.7119	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7118	Intermediate Similarity	NPD6190	Approved
0.7107	Intermediate Similarity	NPD8320	Phase 1
0.7107	Intermediate Similarity	NPD8319	Approved
0.71	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.71	Intermediate Similarity	NPD7874	Approved
0.7092	Intermediate Similarity	NPD6823	Phase 2
0.7092	Intermediate Similarity	NPD5006	Approved
0.7092	Intermediate Similarity	NPD5005	Approved
0.7085	Intermediate Similarity	NPD7701	Phase 2
0.7083	Intermediate Similarity	NPD5763	Approved
0.7083	Intermediate Similarity	NPD5762	Approved
0.7079	Intermediate Similarity	NPD3882	Suspended
0.7077	Intermediate Similarity	NPD6782	Approved
0.7077	Intermediate Similarity	NPD6777	Approved
0.7077	Intermediate Similarity	NPD6779	Approved
0.7077	Intermediate Similarity	NPD6778	Approved
0.7077	Intermediate Similarity	NPD6781	Approved
0.7077	Intermediate Similarity	NPD6780	Approved
0.7077	Intermediate Similarity	NPD6776	Approved
0.7062	Intermediate Similarity	NPD2801	Approved
0.7052	Intermediate Similarity	NPD6273	Approved
0.7037	Intermediate Similarity	NPD8150	Discontinued
0.7037	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.703	Intermediate Similarity	NPD3620	Phase 2
0.703	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7029	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7024	Intermediate Similarity	NPD6100	Approved
0.7024	Intermediate Similarity	NPD6099	Approved
0.7022	Intermediate Similarity	NPD5402	Approved
0.702	Intermediate Similarity	NPD7870	Phase 2
0.702	Intermediate Similarity	NPD7871	Phase 2
0.7012	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD6798	Discontinued
0.6994	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD4908	Phase 1
0.6985	Remote Similarity	NPD7999	Approved
0.6983	Remote Similarity	NPD7768	Phase 2
0.698	Remote Similarity	NPD7801	Approved
0.6974	Remote Similarity	NPD7699	Phase 2
0.6974	Remote Similarity	NPD7700	Phase 2
0.6974	Remote Similarity	NPD4420	Approved
0.697	Remote Similarity	NPD6233	Phase 2
0.697	Remote Similarity	NPD8032	Phase 2
0.6959	Remote Similarity	NPD3750	Approved
0.6959	Remote Similarity	NPD4628	Phase 3
0.6957	Remote Similarity	NPD1283	Approved
0.6949	Remote Similarity	NPD7411	Suspended
0.6944	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6941	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD2979	Phase 3
0.6928	Remote Similarity	NPD4140	Approved
0.6928	Remote Similarity	NPD4060	Phase 1
0.6927	Remote Similarity	NPD5353	Approved
0.6911	Remote Similarity	NPD6841	Approved
0.6911	Remote Similarity	NPD6842	Approved
0.6911	Remote Similarity	NPD6843	Phase 3
0.691	Remote Similarity	NPD6801	Discontinued
0.6902	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6886	Remote Similarity	NPD230	Phase 1
0.6886	Remote Similarity	NPD5735	Approved
0.6882	Remote Similarity	NPD6002	Phase 3
0.6882	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6882	Remote Similarity	NPD6005	Phase 3
0.6882	Remote Similarity	NPD6004	Phase 3
0.6882	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6878	Remote Similarity	NPD7930	Approved
0.6867	Remote Similarity	NPD6663	Approved
0.6864	Remote Similarity	NPD3748	Approved
0.6855	Remote Similarity	NPD5125	Phase 3
0.6855	Remote Similarity	NPD5126	Approved
0.6851	Remote Similarity	NPD3749	Approved
0.6848	Remote Similarity	NPD7095	Approved
0.6825	Remote Similarity	NPD7549	Discontinued
0.6821	Remote Similarity	NPD6534	Approved
0.6821	Remote Similarity	NPD6535	Approved
0.6818	Remote Similarity	NPD5403	Approved
0.6807	Remote Similarity	NPD7985	Registered
0.6807	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6807	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.68	Remote Similarity	NPD5401	Approved
0.6798	Remote Similarity	NPD6599	Discontinued
0.6793	Remote Similarity	NPD5711	Approved
0.6793	Remote Similarity	NPD5710	Approved
0.6786	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD5124	Phase 1
0.6782	Remote Similarity	NPD5058	Phase 3
0.677	Remote Similarity	NPD1281	Approved
0.677	Remote Similarity	NPD1091	Approved
0.6768	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD7003	Approved
0.6762	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6757	Remote Similarity	NPD5242	Approved
0.6751	Remote Similarity	NPD2974	Approved
0.6751	Remote Similarity	NPD2975	Approved
0.6751	Remote Similarity	NPD2973	Approved
0.6747	Remote Similarity	NPD4625	Phase 3
0.6746	Remote Similarity	NPD6653	Approved
0.6743	Remote Similarity	NPD1511	Approved
0.6743	Remote Similarity	NPD6799	Approved
0.6742	Remote Similarity	NPD3226	Approved
0.6738	Remote Similarity	NPD7799	Discontinued
0.6734	Remote Similarity	NPD4580	Approved
0.6728	Remote Similarity	NPD1608	Approved
0.6727	Remote Similarity	NPD3018	Phase 2
0.6727	Remote Similarity	NPD5736	Approved
0.6724	Remote Similarity	NPD5084	Clinical (unspecified phase)
0.6721	Remote Similarity	NPD919	Approved
0.6707	Remote Similarity	NPD3764	Approved
0.6705	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD1652	Phase 2
0.6703	Remote Similarity	NPD3051	Approved

Structure

CID306475 OpenBabel06191716112D 52 58 0 0 1 0 0 0 0 0999 V2000 -0.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 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 3.4641 -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 -0.0850 -1.1910 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 5.8690 -2.0000 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 2.5981 -2.5000 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 1 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 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1962 -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 2 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0850 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 2 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 -5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 O 0 0 0 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 -6.0622 0.5000 0.0000 O 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 1.5000 0.0000 O 0 0 0 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 -0.3940 -3.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6728 -2.0000 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 5.2812 -2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 -1.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 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 1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 43 1 0 0 0 0 2 44 1 0 0 0 0 3 45 1 0 0 0 0 4 12 2 0 0 0 0 4 18 1 0 0 0 0 5 12 1 0 0 0 0 5 19 2 0 0 0 0 6 13 2 0 0 0 0 6 16 1 0 0 0 0 7 14 2 0 0 0 0 7 17 1 0 0 0 0 8 35 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 30 1 0 0 0 0 15 9 1 6 0 0 0 15 23 1 0 0 0 0 15 30 1 0 0 0 0 16 17 2 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 18 31 2 0 0 0 0 18 43 1 0 0 0 0 19 31 1 0 0 0 0 19 44 1 0 0 0 0 20 8 1 6 0 0 0 20 24 1 0 0 0 0 20 50 1 0 0 0 0 21 10 1 6 0 0 0 21 25 1 0 0 0 0 21 51 1 0 0 0 0 22 12 1 1 0 0 0 22 23 1 0 0 0 0 23 32 1 6 0 0 0 24 26 1 0 0 0 0 24 36 1 1 0 0 0 25 27 1 0 0 0 0 25 37 1 1 0 0 0 26 28 1 0 0 0 0 26 38 1 6 0 0 0 27 29 1 0 0 0 0 27 39 1 6 0 0 0 28 33 1 0 0 0 0 28 40 1 1 0 0 0 29 34 1 0 0 0 0 29 41 1 1 0 0 0 30 52 1 1 0 0 0 31 45 1 0 0 0 0 32 42 2 0 0 0 0 32 46 1 0 0 0 0 33 47 1 6 0 0 0 33 50 1 0 0 0 0 34 51 1 0 0 0 0 34 52 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	10919696
ChEMBL	CHEMBL1778164
ZINC

Physicochemical Properties

Molecular Weight:	738.24
ALogP:	-4.9944
MLogP:	3.22
XLogP:	-1.386
# Rotatable Bonds:	20
Polar Surface Area:	250.98
# H-Bond Aceptor:	13
# H-Bond Donor:	7
# Rings:	7
# Heavy Atoms:	52

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