NPASS Natural Product

Natural Product: NPC105137

Natural Product ID:	NPC105137
Common Name:	Zanthpodocarpin B
IUPAC Name:	(6R,7S)-6-[(3R,3aR,6R,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-7a-[4-[(3R,3aS,6S,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-7-hydroxy-6,7-dihydro-1,3-benzodioxol-5-one
Synonyms:	Zanthpodocarpin B
Molecular Formula:	C41H44O14
Standard InCHIKey:	RQIZMJRFMKUWCE-XBYYPRNESA-N
Standard InCHI:	InChI=1S/C41H44O14/c1-45-29-9-6-21(12-32(29)47-3)38-25-17-52-39(26(25)18-51-38)35-28(43)14-34-41(40(35)44,54-19-53-34)55-30-10-7-22(13-33(30)48-4)37-24-16-49-36(23(24)15-50-37)20-5-8-27(42)31(11-20)46-2/h5-14,23-26,35-40,42,44H,15-19H2,1-4H3/t23-,24-,25+,26+,35+,36+,37-,38+,39-,40+,41?/m1/s1
Canonical SMILES:	COc1cc(ccc1OC12OCOC1=CC(=O)[C@H]([C@@H]2O)[C@@H]1OC[C@H]2[C@@H]1CO[C@H]2c1ccc(c(c1)OC)OC)[C@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc(c(c1)OC)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO17862	Zanthoxylum planispinum	Species	Rutaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	12150	nM	21087864

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 NPC105137 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	318
0.1-0.2	1112
0.2-0.3	2282
0.3-0.4	4972
0.4-0.5	7260
0.5-0.6	4359
0.6-0.7	4976
0.7-0.8	5175
0.8-0.85	425
0.85-0.9	10
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8727	High Similarity	NPC478055
0.8667	High Similarity	NPC186316
0.8639	High Similarity	NPC100425
0.8614	High Similarity	NPC11411
0.8554	High Similarity	NPC131532
0.8545	High Similarity	NPC245615
0.8545	High Similarity	NPC115466
0.8545	High Similarity	NPC299706
0.8545	High Similarity	NPC61604
0.8506	High Similarity	NPC316539
0.8494	Intermediate Similarity	NPC136757
0.848	Intermediate Similarity	NPC475738
0.8466	Intermediate Similarity	NPC226153
0.8466	Intermediate Similarity	NPC304048
0.8466	Intermediate Similarity	NPC241196
0.8462	Intermediate Similarity	NPC239818
0.8462	Intermediate Similarity	NPC218471
0.8447	Intermediate Similarity	NPC179521
0.8434	Intermediate Similarity	NPC473236
0.8412	Intermediate Similarity	NPC149873
0.8412	Intermediate Similarity	NPC7191
0.8402	Intermediate Similarity	NPC76211
0.8393	Intermediate Similarity	NPC163635
0.8373	Intermediate Similarity	NPC477699
0.8373	Intermediate Similarity	NPC56184
0.8373	Intermediate Similarity	NPC478268
0.8371	Intermediate Similarity	NPC6709
0.8364	Intermediate Similarity	NPC229882
0.8364	Intermediate Similarity	NPC158635
0.8354	Intermediate Similarity	NPC116229
0.8344	Intermediate Similarity	NPC3982
0.8344	Intermediate Similarity	NPC93610
0.8344	Intermediate Similarity	NPC241846
0.8343	Intermediate Similarity	NPC261254
0.8324	Intermediate Similarity	NPC59516
0.8323	Intermediate Similarity	NPC302506
0.8313	Intermediate Similarity	NPC164082
0.8305	Intermediate Similarity	NPC23593
0.8295	Intermediate Similarity	NPC175230
0.8295	Intermediate Similarity	NPC88560
0.8295	Intermediate Similarity	NPC172033
0.8294	Intermediate Similarity	NPC478269
0.8286	Intermediate Similarity	NPC212748
0.8282	Intermediate Similarity	NPC279298
0.8282	Intermediate Similarity	NPC22150
0.8282	Intermediate Similarity	NPC38041
0.8282	Intermediate Similarity	NPC223185
0.8263	Intermediate Similarity	NPC476434
0.8258	Intermediate Similarity	NPC267549
0.8256	Intermediate Similarity	NPC76687
0.8256	Intermediate Similarity	NPC148273
0.8253	Intermediate Similarity	NPC475224
0.8249	Intermediate Similarity	NPC475244
0.8249	Intermediate Similarity	NPC107739
0.8246	Intermediate Similarity	NPC268718
0.8246	Intermediate Similarity	NPC150943
0.8246	Intermediate Similarity	NPC91634
0.8239	Intermediate Similarity	NPC235575
0.8239	Intermediate Similarity	NPC469506
0.8235	Intermediate Similarity	NPC133984
0.8232	Intermediate Similarity	NPC112861
0.8229	Intermediate Similarity	NPC229687
0.8225	Intermediate Similarity	NPC254163
0.8225	Intermediate Similarity	NPC38699
0.8222	Intermediate Similarity	NPC199172
0.8222	Intermediate Similarity	NPC35924
0.8221	Intermediate Similarity	NPC15743
0.8218	Intermediate Similarity	NPC236934
0.8218	Intermediate Similarity	NPC5778
0.8212	Intermediate Similarity	NPC236089
0.8212	Intermediate Similarity	NPC244903
0.8208	Intermediate Similarity	NPC173729
0.8208	Intermediate Similarity	NPC223006
0.8208	Intermediate Similarity	NPC147596
0.8208	Intermediate Similarity	NPC14294
0.8208	Intermediate Similarity	NPC116759
0.8208	Intermediate Similarity	NPC134047
0.8208	Intermediate Similarity	NPC272750
0.8204	Intermediate Similarity	NPC477700
0.8204	Intermediate Similarity	NPC32079
0.8202	Intermediate Similarity	NPC67629
0.8202	Intermediate Similarity	NPC79736
0.8202	Intermediate Similarity	NPC263955
0.8198	Intermediate Similarity	NPC478267
0.8198	Intermediate Similarity	NPC288149
0.8198	Intermediate Similarity	NPC115624
0.8198	Intermediate Similarity	NPC158188
0.8193	Intermediate Similarity	NPC174512
0.8193	Intermediate Similarity	NPC474965
0.8193	Intermediate Similarity	NPC668
0.8193	Intermediate Similarity	NPC477695
0.8193	Intermediate Similarity	NPC293757
0.8193	Intermediate Similarity	NPC55158
0.8193	Intermediate Similarity	NPC125570
0.8193	Intermediate Similarity	NPC477698
0.8193	Intermediate Similarity	NPC216223
0.8193	Intermediate Similarity	NPC145569
0.8193	Intermediate Similarity	NPC286235
0.8193	Intermediate Similarity	NPC51328
0.8187	Intermediate Similarity	NPC313063
0.8187	Intermediate Similarity	NPC469654
0.8187	Intermediate Similarity	NPC286301
0.8187	Intermediate Similarity	NPC469384
0.8182	Intermediate Similarity	NPC22195
0.8182	Intermediate Similarity	NPC149011
0.8182	Intermediate Similarity	NPC102277
0.8182	Intermediate Similarity	NPC204937
0.8182	Intermediate Similarity	NPC183357
0.8182	Intermediate Similarity	NPC21190
0.8182	Intermediate Similarity	NPC79056
0.8182	Intermediate Similarity	NPC44328
0.8182	Intermediate Similarity	NPC179240
0.8182	Intermediate Similarity	NPC177731
0.8182	Intermediate Similarity	NPC105095
0.8182	Intermediate Similarity	NPC279209
0.8176	Intermediate Similarity	NPC228357
0.8176	Intermediate Similarity	NPC471405
0.8171	Intermediate Similarity	NPC45400
0.8171	Intermediate Similarity	NPC185498
0.8171	Intermediate Similarity	NPC128403
0.8171	Intermediate Similarity	NPC469586
0.8171	Intermediate Similarity	NPC229729
0.8171	Intermediate Similarity	NPC18979
0.8167	Intermediate Similarity	NPC469371
0.8167	Intermediate Similarity	NPC170203
0.8166	Intermediate Similarity	NPC287504
0.8166	Intermediate Similarity	NPC25127
0.8161	Intermediate Similarity	NPC165720
0.8161	Intermediate Similarity	NPC311830
0.8161	Intermediate Similarity	NPC22832
0.8161	Intermediate Similarity	NPC222531
0.816	Intermediate Similarity	NPC185307
0.816	Intermediate Similarity	NPC477898
0.816	Intermediate Similarity	NPC470950
0.8156	Intermediate Similarity	NPC29587
0.8156	Intermediate Similarity	NPC35266
0.8155	Intermediate Similarity	NPC267091
0.815	Intermediate Similarity	NPC144557
0.815	Intermediate Similarity	NPC61594
0.815	Intermediate Similarity	NPC285108
0.815	Intermediate Similarity	NPC127782
0.815	Intermediate Similarity	NPC56735
0.815	Intermediate Similarity	NPC33298
0.815	Intermediate Similarity	NPC300537
0.8146	Intermediate Similarity	NPC472607
0.8146	Intermediate Similarity	NPC473630
0.8146	Intermediate Similarity	NPC193377
0.814	Intermediate Similarity	NPC119910
0.814	Intermediate Similarity	NPC472962
0.814	Intermediate Similarity	NPC472961
0.814	Intermediate Similarity	NPC96593
0.814	Intermediate Similarity	NPC44507
0.8137	Intermediate Similarity	NPC123526
0.8137	Intermediate Similarity	NPC193666
0.8137	Intermediate Similarity	NPC88640
0.8136	Intermediate Similarity	NPC48773
0.8136	Intermediate Similarity	NPC307518
0.8136	Intermediate Similarity	NPC205076
0.8133	Intermediate Similarity	NPC130449
0.8133	Intermediate Similarity	NPC28776
0.8133	Intermediate Similarity	NPC473138
0.8133	Intermediate Similarity	NPC248132
0.8133	Intermediate Similarity	NPC1580
0.8129	Intermediate Similarity	NPC40920
0.8129	Intermediate Similarity	NPC475663
0.8129	Intermediate Similarity	NPC286919
0.8129	Intermediate Similarity	NPC226759
0.8129	Intermediate Similarity	NPC220462
0.8129	Intermediate Similarity	NPC223335
0.8125	Intermediate Similarity	NPC293629
0.8125	Intermediate Similarity	NPC216403
0.8125	Intermediate Similarity	NPC112755
0.8125	Intermediate Similarity	NPC201292
0.8125	Intermediate Similarity	NPC43587
0.8125	Intermediate Similarity	NPC197708
0.8125	Intermediate Similarity	NPC209296
0.8125	Intermediate Similarity	NPC475942
0.8125	Intermediate Similarity	NPC45638
0.8125	Intermediate Similarity	NPC658
0.8125	Intermediate Similarity	NPC41494
0.8125	Intermediate Similarity	NPC471457
0.8125	Intermediate Similarity	NPC93337
0.8125	Intermediate Similarity	NPC170675
0.8125	Intermediate Similarity	NPC105025
0.8125	Intermediate Similarity	NPC472381
0.8125	Intermediate Similarity	NPC58053
0.8125	Intermediate Similarity	NPC186807
0.8125	Intermediate Similarity	NPC186100
0.8125	Intermediate Similarity	NPC195257
0.8125	Intermediate Similarity	NPC472383
0.8125	Intermediate Similarity	NPC469931
0.8125	Intermediate Similarity	NPC226294
0.8125	Intermediate Similarity	NPC95855
0.8125	Intermediate Similarity	NPC210042
0.8122	Intermediate Similarity	NPC476203
0.8122	Intermediate Similarity	NPC132111
0.8122	Intermediate Similarity	NPC321916
0.8121	Intermediate Similarity	NPC276753
0.8121	Intermediate Similarity	NPC205796
0.8118	Intermediate Similarity	NPC10205

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC105137 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	324
0.1-0.2	819
0.2-0.3	1695
0.3-0.4	2682
0.4-0.5	2031
0.5-0.6	1059
0.6-0.7	476
0.7-0.8	65
0.8-0.85	10
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8276	Intermediate Similarity	NPD3818	Discontinued
0.8187	Intermediate Similarity	NPD6234	Discontinued
0.8182	Intermediate Similarity	NPD7074	Phase 3
0.8171	Intermediate Similarity	NPD7228	Approved
0.8125	Intermediate Similarity	NPD7054	Approved
0.8111	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.8079	Intermediate Similarity	NPD7472	Approved
0.807	Intermediate Similarity	NPD4965	Approved
0.807	Intermediate Similarity	NPD4966	Approved
0.807	Intermediate Similarity	NPD4967	Phase 2
0.7989	Intermediate Similarity	NPD7199	Phase 2
0.7955	Intermediate Similarity	NPD6166	Phase 2
0.7955	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7955	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7952	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7944	Intermediate Similarity	NPD7808	Phase 3
0.7895	Intermediate Similarity	NPD37	Approved
0.7889	Intermediate Similarity	NPD7251	Discontinued
0.7845	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7833	Intermediate Similarity	NPD6797	Phase 2
0.7797	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7791	Intermediate Similarity	NPD1934	Approved
0.779	Intermediate Similarity	NPD7685	Pre-registration
0.7784	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7759	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7714	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD7240	Approved
0.7668	Intermediate Similarity	NPD7680	Approved
0.7657	Intermediate Similarity	NPD3882	Suspended
0.7644	Intermediate Similarity	NPD2801	Approved
0.7644	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7624	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7609	Intermediate Similarity	NPD8313	Approved
0.7609	Intermediate Similarity	NPD8312	Approved
0.7602	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7596	Intermediate Similarity	NPD6559	Discontinued
0.7541	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7528	Intermediate Similarity	NPD5494	Approved
0.7514	Intermediate Similarity	NPD7473	Discontinued
0.75	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD7266	Discontinued
0.7473	Intermediate Similarity	NPD3751	Discontinued
0.7443	Intermediate Similarity	NPD8455	Phase 2
0.7412	Intermediate Similarity	NPD6190	Approved
0.7401	Intermediate Similarity	NPD3817	Phase 2
0.7389	Intermediate Similarity	NPD8127	Discontinued
0.738	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7371	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7348	Intermediate Similarity	NPD3787	Discontinued
0.7348	Intermediate Similarity	NPD6232	Discontinued
0.7337	Intermediate Similarity	NPD5844	Phase 1
0.733	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7326	Intermediate Similarity	NPD1511	Approved
0.7302	Intermediate Similarity	NPD8434	Phase 2
0.7273	Intermediate Similarity	NPD7028	Phase 2
0.7273	Intermediate Similarity	NPD4380	Phase 2
0.7257	Intermediate Similarity	NPD1653	Approved
0.7256	Intermediate Similarity	NPD3027	Phase 3
0.7241	Intermediate Similarity	NPD1512	Approved
0.7222	Intermediate Similarity	NPD7075	Discontinued
0.7193	Intermediate Similarity	NPD6674	Discontinued
0.7151	Intermediate Similarity	NPD7819	Suspended
0.7151	Intermediate Similarity	NPD1465	Phase 2
0.7151	Intermediate Similarity	NPD8166	Discontinued
0.7151	Intermediate Similarity	NPD4628	Phase 3
0.7126	Intermediate Similarity	NPD1613	Approved
0.7126	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7111	Intermediate Similarity	NPD5402	Approved
0.7104	Intermediate Similarity	NPD6959	Discontinued
0.7086	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7072	Intermediate Similarity	NPD7768	Phase 2
0.7056	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD7411	Suspended
0.7027	Intermediate Similarity	NPD3926	Phase 2
0.7	Intermediate Similarity	NPD6801	Discontinued
0.6994	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6989	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6989	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6989	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6982	Remote Similarity	NPD6355	Discontinued
0.6977	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD6233	Phase 2
0.6961	Remote Similarity	NPD8151	Discontinued
0.6954	Remote Similarity	NPD4110	Phase 3
0.6954	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.694	Remote Similarity	NPD3749	Approved
0.6936	Remote Similarity	NPD1549	Phase 2
0.6931	Remote Similarity	NPD7871	Phase 2
0.6931	Remote Similarity	NPD7870	Phase 2
0.6927	Remote Similarity	NPD7458	Discontinued
0.691	Remote Similarity	NPD5403	Approved
0.6905	Remote Similarity	NPD6798	Discontinued
0.6901	Remote Similarity	NPD7097	Phase 1
0.69	Remote Similarity	NPD6777	Approved
0.69	Remote Similarity	NPD6781	Approved
0.69	Remote Similarity	NPD6782	Approved
0.69	Remote Similarity	NPD6776	Approved
0.69	Remote Similarity	NPD6780	Approved
0.69	Remote Similarity	NPD6778	Approved
0.69	Remote Similarity	NPD6779	Approved
0.6897	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6893	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6893	Remote Similarity	NPD7783	Phase 2
0.6888	Remote Similarity	NPD7296	Approved
0.6886	Remote Similarity	NPD4908	Phase 1
0.6886	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6882	Remote Similarity	NPD7229	Phase 3
0.6881	Remote Similarity	NPD7435	Discontinued
0.6881	Remote Similarity	NPD7697	Approved
0.6881	Remote Similarity	NPD7696	Phase 3
0.6881	Remote Similarity	NPD7698	Approved
0.6871	Remote Similarity	NPD3705	Approved
0.686	Remote Similarity	NPD7033	Discontinued
0.6857	Remote Similarity	NPD3750	Approved
0.6856	Remote Similarity	NPD8150	Discontinued
0.6836	Remote Similarity	NPD6799	Approved
0.6833	Remote Similarity	NPD3226	Approved
0.6832	Remote Similarity	NPD6823	Phase 2
0.6829	Remote Similarity	NPD7701	Phase 2
0.6826	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD2796	Approved
0.6812	Remote Similarity	NPD7801	Approved
0.6805	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6805	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6798	Remote Similarity	NPD5401	Approved
0.6798	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6796	Remote Similarity	NPD6599	Discontinued
0.6784	Remote Similarity	NPD230	Phase 1
0.6782	Remote Similarity	NPD2344	Approved
0.6766	Remote Similarity	NPD5647	Approved
0.6763	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD1510	Phase 2
0.6763	Remote Similarity	NPD7874	Approved
0.6761	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.676	Remote Similarity	NPD6273	Approved
0.6746	Remote Similarity	NPD7095	Approved
0.6744	Remote Similarity	NPD6653	Approved
0.6738	Remote Similarity	NPD1247	Approved
0.6727	Remote Similarity	NPD1608	Approved
0.6726	Remote Similarity	NPD9494	Approved
0.6726	Remote Similarity	NPD2861	Phase 2
0.6725	Remote Similarity	NPD3620	Phase 2
0.6725	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.6724	Remote Similarity	NPD6099	Approved
0.6724	Remote Similarity	NPD6100	Approved
0.672	Remote Similarity	NPD919	Approved
0.6716	Remote Similarity	NPD7700	Phase 2
0.6716	Remote Similarity	NPD7699	Phase 2
0.6706	Remote Similarity	NPD3268	Approved
0.6706	Remote Similarity	NPD3764	Approved
0.6705	Remote Similarity	NPD2800	Approved
0.6704	Remote Similarity	NPD2534	Approved
0.6704	Remote Similarity	NPD2532	Approved
0.6704	Remote Similarity	NPD2533	Approved
0.67	Remote Similarity	NPD2494	Approved
0.67	Remote Similarity	NPD2493	Approved
0.6699	Remote Similarity	NPD7827	Phase 1
0.6698	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD1357	Approved
0.6686	Remote Similarity	NPD6002	Phase 3
0.6686	Remote Similarity	NPD1933	Approved
0.6686	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD447	Suspended
0.6686	Remote Similarity	NPD6005	Phase 3
0.6686	Remote Similarity	NPD6004	Phase 3
0.6685	Remote Similarity	NPD5761	Phase 2
0.6685	Remote Similarity	NPD5058	Phase 3
0.6685	Remote Similarity	NPD5760	Phase 2
0.6684	Remote Similarity	NPD7039	Approved
0.6684	Remote Similarity	NPD7038	Approved
0.6683	Remote Similarity	NPD8320	Phase 1
0.6683	Remote Similarity	NPD8319	Approved
0.6683	Remote Similarity	NPD4582	Approved
0.6683	Remote Similarity	NPD4583	Approved
0.6667	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD2799	Discontinued
0.665	Remote Similarity	NPD6535	Approved
0.665	Remote Similarity	NPD6534	Approved
0.6649	Remote Similarity	NPD7799	Discontinued
0.6648	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6648	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6635	Remote Similarity	NPD7930	Approved
0.6634	Remote Similarity	NPD4420	Approved
0.6634	Remote Similarity	NPD4004	Approved
0.6634	Remote Similarity	NPD4002	Approved
0.6629	Remote Similarity	NPD2309	Approved
0.6629	Remote Similarity	NPD2935	Discontinued
0.6628	Remote Similarity	NPD943	Approved
0.6628	Remote Similarity	NPD1240	Approved
0.6628	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6628	Remote Similarity	NPD4060	Phase 1
0.6618	Remote Similarity	NPD3452	Approved
0.6618	Remote Similarity	NPD7584	Approved
0.6618	Remote Similarity	NPD3450	Approved
0.6607	Remote Similarity	NPD2797	Approved
0.6595	Remote Similarity	NPD2977	Approved
0.6595	Remote Similarity	NPD2978	Approved

Structure

CID105137 OpenBabel06191715452D 55 63 0 0 1 0 0 0 0 0999 V2000 10.3755 1.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3281 -4.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5095 -0.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5780 3.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8236 -1.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9114 1.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8123 2.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7371 -1.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7774 2.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2245 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1191 -2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7774 0.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 3.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2998 0.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4918 -1.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 1.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9627 -1.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0145 -1.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9114 0.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4056 3.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8931 -0.4207 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8986 -0.3162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1318 0.5274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4627 -0.2158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8416 -2.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6434 1.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0326 -3.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6434 0.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1767 2.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1010 -1.3988 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6907 0.6620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0454 0.1207 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5491 0.1910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -7.7552 -3.0258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -1.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5095 2.1207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1372 -4.2013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5095 0.1207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1713 2.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2350 -1.8988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5567 1.1620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9408 -0.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6537 1.1855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 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 1.3578 0.6045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 45 1 0 0 0 0 2 46 1 0 0 0 0 3 47 1 0 0 0 0 4 48 1 0 0 0 0 5 8 2 0 0 0 0 5 20 1 0 0 0 0 6 9 2 0 0 0 0 6 21 1 0 0 0 0 7 10 2 0 0 0 0 7 22 1 0 0 0 0 8 27 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 20 2 0 0 0 0 11 31 1 0 0 0 0 12 21 2 0 0 0 0 12 32 1 0 0 0 0 13 22 2 0 0 0 0 13 33 1 0 0 0 0 14 28 1 0 0 0 0 14 34 2 0 0 0 0 15 50 1 0 0 0 0 16 49 1 0 0 0 0 17 52 1 0 0 0 0 18 51 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 23 15 1 6 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 16 1 6 0 0 0 24 37 1 0 0 0 0 25 17 1 6 0 0 0 25 26 1 0 0 0 0 25 38 1 0 0 0 0 26 18 1 6 0 0 0 26 39 1 0 0 0 0 27 31 2 0 0 0 0 27 42 1 0 0 0 0 28 43 2 0 0 0 0 29 32 2 0 0 0 0 29 45 1 0 0 0 0 30 33 2 0 0 0 0 30 55 1 0 0 0 0 31 46 1 0 0 0 0 32 47 1 0 0 0 0 33 48 1 0 0 0 0 34 41 1 0 0 0 0 34 53 1 0 0 0 0 35 28 1 6 0 0 0 35 39 1 0 0 0 0 35 40 1 0 0 0 0 36 20 1 1 0 0 0 36 49 1 0 0 0 0 37 22 1 6 0 0 0 37 50 1 0 0 0 0 38 21 1 6 0 0 0 38 51 1 0 0 0 0 39 52 1 6 0 0 0 40 41 1 1 0 0 0 40 44 1 0 0 0 0 41 54 1 0 0 0 0 41 55 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	50941633
ChEMBL	CHEMBL1642567
ZINC

Physicochemical Properties

Molecular Weight:	760.27
ALogP:	-4.1052
MLogP:	4.43
XLogP:	1.966
# Rotatable Bonds:	16
Polar Surface Area:	159.06
# H-Bond Aceptor:	8
# H-Bond Donor:	2
# Rings:	9
# Heavy Atoms:	55

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