NPASS Natural Product

Natural Product: NPC53520

Natural Product ID:	NPC53520
Common Name:	Myriceric Acid
IUPAC Name:	(4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-6a-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Synonyms:
Molecular Formula:	C48H60O10
Standard InCHIKey:	OQOHHYHCCUJBHE-HQEPTUIISA-N
Standard InCHI:	InChI=1S/C48H60O10/c1-43(2)21-22-47(42(55)56)23-24-48(28-57-40(53)15-9-29-7-12-33(49)35(51)25-29)31(32(47)27-43)11-14-38-45(5)19-18-39(44(3,4)37(45)17-20-46(38,48)6)58-41(54)16-10-30-8-13-34(50)36(52)26-30/h7-13,15-16,25-26,32,37-39,49-52H,14,17-24,27-28H2,1-6H3,(H,55,56)/b15-9+,16-10+/t32-,37-,38+,39-,45-,46+,47-,48-/m0/s1
Canonical SMILES:	O=C(OC[C@@]12CC[C@@]3([C@H](C1=CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)OC(=O)/C=C/c1ccc(c(c1)O)O)CC(CC3)(C)C)C(=O)O)/C=C/c1ccc(c(c1)O)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
NPO18913	Hibiscus ficulneus	Species	Malvaceae	Eukaryota				PMID[26026364]

Biological Activity

Activity Type	# Activity
IC50	6

Activity Type	# Activity
Cell Line	5
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	40000	nM	10869208
NPT660	Cell Line	SW480	Homo sapiens	IC50	>	40000	nM	18183025
NPT71	Cell Line	HEK293	Homo sapiens	IC50	=	29300	nM	12502331
NPT2170	Cell Line	RKO	Homo sapiens	IC50	>	40000	nM	14640515
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	>	40000	nM	24180210
NPT71	Cell Line	HEK293	Homo sapiens	IC50	=	14800	nM	24968750

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 NPC53520 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	223
0.1-0.2	1000
0.2-0.3	1734
0.3-0.4	3301
0.4-0.5	6535
0.5-0.6	6415
0.6-0.7	8015
0.7-0.8	3446
0.8-0.85	140
0.85-0.9	42
0.9-0.95	34
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9854	High Similarity	NPC469447
0.9854	High Similarity	NPC477873
0.9504	High Similarity	NPC8102
0.9504	High Similarity	NPC66894
0.9424	High Similarity	NPC27518
0.9424	High Similarity	NPC304110
0.942	High Similarity	NPC182249
0.9353	High Similarity	NPC473591
0.9353	High Similarity	NPC155192
0.9353	High Similarity	NPC271494
0.9348	High Similarity	NPC471152
0.9343	High Similarity	NPC477874
0.9343	High Similarity	NPC173569
0.931	High Similarity	NPC118033
0.9275	High Similarity	NPC249817
0.9247	High Similarity	NPC475579
0.9247	High Similarity	NPC473773
0.9225	High Similarity	NPC25491
0.9209	High Similarity	NPC475482
0.9209	High Similarity	NPC216940
0.9209	High Similarity	NPC198621
0.9209	High Similarity	NPC22676
0.9203	High Similarity	NPC43353
0.9178	High Similarity	NPC475311
0.9178	High Similarity	NPC473579
0.9178	High Similarity	NPC475454
0.9178	High Similarity	NPC473680
0.9149	High Similarity	NPC473612
0.9085	High Similarity	NPC35212
0.9054	High Similarity	NPC205392
0.9054	High Similarity	NPC105942
0.9028	High Similarity	NPC307205
0.9021	High Similarity	NPC310621
0.9021	High Similarity	NPC252133
0.9021	High Similarity	NPC235557
0.9014	High Similarity	NPC172311
0.9007	High Similarity	NPC248287
0.9007	High Similarity	NPC234548
0.898	High Similarity	NPC327962
0.8958	High Similarity	NPC26045
0.8944	High Similarity	NPC471875
0.8921	High Similarity	NPC475627
0.8921	High Similarity	NPC18982
0.8921	High Similarity	NPC475346
0.8921	High Similarity	NPC475457
0.8905	High Similarity	NPC86257
0.8881	High Similarity	NPC472801
0.8786	High Similarity	NPC476282
0.8766	High Similarity	NPC266365
0.8741	High Similarity	NPC139243
0.8741	High Similarity	NPC116742
0.8681	High Similarity	NPC470616
0.8681	High Similarity	NPC470617
0.8675	High Similarity	NPC475595
0.8675	High Similarity	NPC473544
0.8675	High Similarity	NPC83663
0.8675	High Similarity	NPC475145
0.8675	High Similarity	NPC475162
0.8675	High Similarity	NPC475216
0.8675	High Similarity	NPC266084
0.8643	High Similarity	NPC243305
0.8621	High Similarity	NPC470035
0.8613	High Similarity	NPC137416
0.86	High Similarity	NPC145527
0.86	High Similarity	NPC208785
0.86	High Similarity	NPC470618
0.86	High Similarity	NPC470619
0.8592	High Similarity	NPC11266
0.8591	High Similarity	NPC477483
0.8591	High Similarity	NPC325032
0.8562	High Similarity	NPC472807
0.8553	High Similarity	NPC266545
0.8553	High Similarity	NPC202428
0.8531	High Similarity	NPC472804
0.8516	High Similarity	NPC471750
0.8514	High Similarity	NPC19862
0.8514	High Similarity	NPC235195
0.8514	High Similarity	NPC271607
0.8514	High Similarity	NPC280717
0.8503	High Similarity	NPC184935
0.8491	Intermediate Similarity	NPC177362
0.8483	Intermediate Similarity	NPC76032
0.8483	Intermediate Similarity	NPC132723
0.8467	Intermediate Similarity	NPC32017
0.8467	Intermediate Similarity	NPC96930
0.8462	Intermediate Similarity	NPC194970
0.8447	Intermediate Similarity	NPC135334
0.8447	Intermediate Similarity	NPC100925
0.8447	Intermediate Similarity	NPC295941
0.8447	Intermediate Similarity	NPC469774
0.8447	Intermediate Similarity	NPC32723
0.8447	Intermediate Similarity	NPC469775
0.8447	Intermediate Similarity	NPC469777
0.8447	Intermediate Similarity	NPC469772
0.8447	Intermediate Similarity	NPC469773
0.8447	Intermediate Similarity	NPC469778
0.8447	Intermediate Similarity	NPC469776
0.8438	Intermediate Similarity	NPC471870
0.8435	Intermediate Similarity	NPC472410
0.8428	Intermediate Similarity	NPC200726
0.8417	Intermediate Similarity	NPC171007
0.8417	Intermediate Similarity	NPC190849
0.8411	Intermediate Similarity	NPC292206
0.8411	Intermediate Similarity	NPC46549
0.8411	Intermediate Similarity	NPC279442
0.8411	Intermediate Similarity	NPC298647
0.8411	Intermediate Similarity	NPC273358
0.8411	Intermediate Similarity	NPC264229
0.8406	Intermediate Similarity	NPC265413
0.8406	Intermediate Similarity	NPC10154
0.8403	Intermediate Similarity	NPC103082
0.8385	Intermediate Similarity	NPC472803
0.8369	Intermediate Similarity	NPC30174
0.8367	Intermediate Similarity	NPC38473
0.8345	Intermediate Similarity	NPC476699
0.8333	Intermediate Similarity	NPC470038
0.8333	Intermediate Similarity	NPC258856
0.8333	Intermediate Similarity	NPC75295
0.8322	Intermediate Similarity	NPC471876
0.8312	Intermediate Similarity	NPC471874
0.8299	Intermediate Similarity	NPC106055
0.8299	Intermediate Similarity	NPC110699
0.8289	Intermediate Similarity	NPC473719
0.8282	Intermediate Similarity	NPC471871
0.8278	Intermediate Similarity	NPC472936
0.8278	Intermediate Similarity	NPC472937
0.8278	Intermediate Similarity	NPC472938
0.8264	Intermediate Similarity	NPC155209
0.8264	Intermediate Similarity	NPC168799
0.8248	Intermediate Similarity	NPC470848
0.8248	Intermediate Similarity	NPC470849
0.8243	Intermediate Similarity	NPC29599
0.8239	Intermediate Similarity	NPC471873
0.8235	Intermediate Similarity	NPC472939
0.8231	Intermediate Similarity	NPC469681
0.8231	Intermediate Similarity	NPC469680
0.8231	Intermediate Similarity	NPC471974
0.8212	Intermediate Similarity	NPC320734
0.8207	Intermediate Similarity	NPC471913
0.8207	Intermediate Similarity	NPC106406
0.82	Intermediate Similarity	NPC477207
0.8194	Intermediate Similarity	NPC5419
0.8194	Intermediate Similarity	NPC18074
0.8194	Intermediate Similarity	NPC61
0.8194	Intermediate Similarity	NPC25581
0.8182	Intermediate Similarity	NPC470037
0.8176	Intermediate Similarity	NPC471869
0.817	Intermediate Similarity	NPC477206
0.8163	Intermediate Similarity	NPC49911
0.8163	Intermediate Similarity	NPC277559
0.8158	Intermediate Similarity	NPC474991
0.8158	Intermediate Similarity	NPC273798
0.8158	Intermediate Similarity	NPC471970
0.8151	Intermediate Similarity	NPC279463
0.8146	Intermediate Similarity	NPC469856
0.8146	Intermediate Similarity	NPC469854
0.8143	Intermediate Similarity	NPC474532
0.8143	Intermediate Similarity	NPC288945
0.8138	Intermediate Similarity	NPC475468
0.8133	Intermediate Similarity	NPC471972
0.8133	Intermediate Similarity	NPC469855
0.8133	Intermediate Similarity	NPC30846
0.8133	Intermediate Similarity	NPC471971
0.8133	Intermediate Similarity	NPC285550
0.8129	Intermediate Similarity	NPC270268
0.8129	Intermediate Similarity	NPC478058
0.8125	Intermediate Similarity	NPC198388
0.8121	Intermediate Similarity	NPC9218
0.8121	Intermediate Similarity	NPC82336
0.8121	Intermediate Similarity	NPC78987
0.8112	Intermediate Similarity	NPC131684
0.8112	Intermediate Similarity	NPC475138
0.8105	Intermediate Similarity	NPC473138
0.8105	Intermediate Similarity	NPC28776
0.8102	Intermediate Similarity	NPC141791
0.8102	Intermediate Similarity	NPC263386
0.8095	Intermediate Similarity	NPC120852
0.8095	Intermediate Similarity	NPC7464
0.8095	Intermediate Similarity	NPC471872
0.8095	Intermediate Similarity	NPC90431
0.8095	Intermediate Similarity	NPC154485
0.8092	Intermediate Similarity	NPC84786
0.8079	Intermediate Similarity	NPC199936
0.8079	Intermediate Similarity	NPC183824
0.8075	Intermediate Similarity	NPC100420
0.8067	Intermediate Similarity	NPC477468
0.8065	Intermediate Similarity	NPC477334
0.8063	Intermediate Similarity	NPC216916
0.8056	Intermediate Similarity	NPC285361
0.8052	Intermediate Similarity	NPC132810
0.8041	Intermediate Similarity	NPC67349
0.8041	Intermediate Similarity	NPC279676
0.8039	Intermediate Similarity	NPC191899
0.8039	Intermediate Similarity	NPC246229
0.8038	Intermediate Similarity	NPC471968
0.8029	Intermediate Similarity	NPC309434
0.8029	Intermediate Similarity	NPC203124
0.8028	Intermediate Similarity	NPC470753
0.8028	Intermediate Similarity	NPC473220
0.8028	Intermediate Similarity	NPC118584

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC53520 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	236
0.1-0.2	840
0.2-0.3	1310
0.3-0.4	2351
0.4-0.5	2266
0.5-0.6	1404
0.6-0.7	654
0.7-0.8	97
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9638	High Similarity	NPD8166	Discontinued
0.8063	Intermediate Similarity	NPD8127	Discontinued
0.8	Intermediate Similarity	NPD6663	Approved
0.7972	Intermediate Similarity	NPD5736	Approved
0.7947	Intermediate Similarity	NPD7003	Approved
0.7885	Intermediate Similarity	NPD7458	Discontinued
0.7836	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7806	Intermediate Similarity	NPD6273	Approved
0.7778	Intermediate Similarity	NPD6190	Approved
0.7748	Intermediate Similarity	NPD7266	Discontinued
0.7661	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7628	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7607	Intermediate Similarity	NPD6234	Discontinued
0.7605	Intermediate Similarity	NPD7228	Approved
0.7535	Intermediate Similarity	NPD3019	Approved
0.7535	Intermediate Similarity	NPD2932	Approved
0.7485	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD4110	Phase 3
0.7484	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD4628	Phase 3
0.7417	Intermediate Similarity	NPD6355	Discontinued
0.7407	Intermediate Similarity	NPD37	Approved
0.74	Intermediate Similarity	NPD8032	Phase 2
0.7383	Intermediate Similarity	NPD7095	Approved
0.7378	Intermediate Similarity	NPD4965	Approved
0.7378	Intermediate Similarity	NPD4966	Approved
0.7378	Intermediate Similarity	NPD4967	Phase 2
0.7372	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD3021	Approved
0.7372	Intermediate Similarity	NPD3022	Approved
0.7351	Intermediate Similarity	NPD4060	Phase 1
0.7351	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD3620	Phase 2
0.7341	Intermediate Similarity	NPD8313	Approved
0.7341	Intermediate Similarity	NPD8312	Approved
0.7338	Intermediate Similarity	NPD5405	Approved
0.7338	Intermediate Similarity	NPD5406	Approved
0.7338	Intermediate Similarity	NPD5408	Approved
0.7338	Intermediate Similarity	NPD5404	Approved
0.7333	Intermediate Similarity	NPD3764	Approved
0.7333	Intermediate Similarity	NPD6798	Discontinued
0.7329	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD3455	Phase 2
0.7329	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.732	Intermediate Similarity	NPD7097	Phase 1
0.7314	Intermediate Similarity	NPD8150	Discontinued
0.7284	Intermediate Similarity	NPD7028	Phase 2
0.7279	Intermediate Similarity	NPD1283	Approved
0.7267	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD7008	Discontinued
0.7251	Intermediate Similarity	NPD5844	Phase 1
0.7237	Intermediate Similarity	NPD4140	Approved
0.7235	Intermediate Similarity	NPD7473	Discontinued
0.7233	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD2438	Suspended
0.7226	Intermediate Similarity	NPD2935	Discontinued
0.7192	Intermediate Similarity	NPD3092	Approved
0.719	Intermediate Similarity	NPD230	Phase 1
0.7188	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.717	Intermediate Similarity	NPD7236	Approved
0.7169	Intermediate Similarity	NPD7768	Phase 2
0.716	Intermediate Similarity	NPD6232	Discontinued
0.7153	Intermediate Similarity	NPD3091	Approved
0.7152	Intermediate Similarity	NPD7819	Suspended
0.7152	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD8455	Phase 2
0.7126	Intermediate Similarity	NPD7685	Pre-registration
0.7126	Intermediate Similarity	NPD7240	Approved
0.7124	Intermediate Similarity	NPD825	Approved
0.7124	Intermediate Similarity	NPD826	Approved
0.7124	Intermediate Similarity	NPD2979	Phase 3
0.7123	Intermediate Similarity	NPD3026	Approved
0.7123	Intermediate Similarity	NPD3023	Approved
0.7114	Intermediate Similarity	NPD2797	Approved
0.7114	Intermediate Similarity	NPD3094	Phase 2
0.7113	Intermediate Similarity	NPD2629	Approved
0.7103	Intermediate Similarity	NPD3025	Approved
0.7103	Intermediate Similarity	NPD3024	Approved
0.7089	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7076	Intermediate Similarity	NPD6166	Phase 2
0.7076	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7076	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD1281	Approved
0.7059	Intermediate Similarity	NPD6233	Phase 2
0.7056	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD7239	Suspended
0.7055	Intermediate Similarity	NPD4626	Approved
0.7051	Intermediate Similarity	NPD2799	Discontinued
0.7044	Intermediate Similarity	NPD3750	Approved
0.7024	Intermediate Similarity	NPD7075	Discontinued
0.7022	Intermediate Similarity	NPD8434	Phase 2
0.7019	Intermediate Similarity	NPD7390	Discontinued
0.7011	Intermediate Similarity	NPD7074	Phase 3
0.7006	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD8438	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD1470	Approved
0.7	Intermediate Similarity	NPD7199	Phase 2
0.7	Intermediate Similarity	NPD7910	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD3268	Approved
0.6993	Remote Similarity	NPD5951	Approved
0.6988	Remote Similarity	NPD1934	Approved
0.6986	Remote Similarity	NPD5691	Approved
0.6977	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6975	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD5735	Approved
0.6962	Remote Similarity	NPD2346	Discontinued
0.6959	Remote Similarity	NPD1201	Approved
0.6954	Remote Similarity	NPD7054	Approved
0.6949	Remote Similarity	NPD3534	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD1465	Phase 2
0.6944	Remote Similarity	NPD4198	Discontinued
0.6943	Remote Similarity	NPD3299	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD7163	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD3095	Discontinued
0.6928	Remote Similarity	NPD6677	Suspended
0.6928	Remote Similarity	NPD6873	Phase 2
0.6923	Remote Similarity	NPD4869	Clinical (unspecified phase)
0.6919	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD9545	Approved
0.6918	Remote Similarity	NPD4534	Discontinued
0.6914	Remote Similarity	NPD7472	Approved
0.6909	Remote Similarity	NPD3226	Approved
0.6908	Remote Similarity	NPD9494	Approved
0.6903	Remote Similarity	NPD943	Approved
0.6901	Remote Similarity	NPD6959	Discontinued
0.6899	Remote Similarity	NPD2531	Phase 2
0.6871	Remote Similarity	NPD1651	Approved
0.6871	Remote Similarity	NPD5585	Approved
0.6867	Remote Similarity	NPD5327	Phase 3
0.6867	Remote Similarity	NPD4380	Phase 2
0.6862	Remote Similarity	NPD7680	Approved
0.6859	Remote Similarity	NPD555	Phase 2
0.6855	Remote Similarity	NPD5762	Approved
0.6855	Remote Similarity	NPD5763	Approved
0.6853	Remote Similarity	NPD6858	Approved
0.6853	Remote Similarity	NPD7094	Approved
0.6849	Remote Similarity	NPD5536	Phase 2
0.6845	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD258	Approved
0.6842	Remote Similarity	NPD257	Approved
0.6839	Remote Similarity	NPD4062	Phase 3
0.6836	Remote Similarity	NPD7251	Discontinued
0.6828	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6826	Remote Similarity	NPD7411	Suspended
0.6818	Remote Similarity	NPD3027	Phase 3
0.6816	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6809	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6806	Remote Similarity	NPD5283	Phase 1
0.6805	Remote Similarity	NPD3817	Phase 2
0.68	Remote Similarity	NPD3972	Approved
0.68	Remote Similarity	NPD3818	Discontinued
0.68	Remote Similarity	NPD1608	Approved
0.6798	Remote Similarity	NPD7808	Phase 3
0.6792	Remote Similarity	NPD4476	Approved
0.6792	Remote Similarity	NPD6100	Approved
0.6792	Remote Similarity	NPD6099	Approved
0.6792	Remote Similarity	NPD4477	Approved
0.6788	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.678	Remote Similarity	NPD6797	Phase 2
0.6776	Remote Similarity	NPD1164	Approved
0.6774	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.677	Remote Similarity	NPD6674	Discontinued
0.6766	Remote Similarity	NPD6599	Discontinued
0.6765	Remote Similarity	NPD3882	Suspended
0.6763	Remote Similarity	NPD5909	Discontinued
0.6755	Remote Similarity	NPD3600	Clinical (unspecified phase)
0.6753	Remote Similarity	NPD6832	Phase 2
0.675	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.675	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.6748	Remote Similarity	NPD3300	Phase 2
0.6746	Remote Similarity	NPD2801	Approved
0.6737	Remote Similarity	NPD8320	Phase 1
0.6737	Remote Similarity	NPD8319	Approved
0.6732	Remote Similarity	NPD2798	Approved
0.6731	Remote Similarity	NPD259	Phase 1
0.6731	Remote Similarity	NPD7961	Discontinued
0.673	Remote Similarity	NPD4308	Phase 3
0.673	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.673	Remote Similarity	NPD3748	Approved
0.6725	Remote Similarity	NPD7833	Phase 2
0.6725	Remote Similarity	NPD7831	Phase 2
0.6725	Remote Similarity	NPD7832	Clinical (unspecified phase)
0.6724	Remote Similarity	NPD8051	Clinical (unspecified phase)
0.6715	Remote Similarity	NPD3020	Approved
0.6712	Remote Similarity	NPD7157	Approved
0.6711	Remote Similarity	NPD4059	Approved
0.6711	Remote Similarity	NPD1778	Approved
0.6709	Remote Similarity	NPD6353	Approved
0.6709	Remote Similarity	NPD6653	Approved
0.6708	Remote Similarity	NPD5958	Discontinued
0.6708	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD1511	Approved
0.6705	Remote Similarity	NPD7177	Discontinued
0.6704	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6689	Remote Similarity	NPD9269	Phase 2
0.6689	Remote Similarity	NPD1894	Discontinued
0.6688	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.6688	Remote Similarity	NPD1613	Approved

Structure

NPC53520 OpenBabel07101719512D 58 64 0 0 1 0 0 0 0 0999 V2000 -2.6565 2.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5769 3.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4923 -4.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9846 -3.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7054 -1.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8527 -0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8216 -0.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2635 -4.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1162 -0.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5581 -4.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7054 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6743 -0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1162 -3.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7054 -0.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2635 -0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5581 -5.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8527 -2.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7054 -3.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7054 -2.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8527 -1.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8527 3.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8527 1.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8527 0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9689 0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4108 -2.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7054 1.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7054 -0.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9689 -0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4108 -3.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8527 0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8527 1.4769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6743 0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1162 -2.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8216 0.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2635 -2.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.9538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8527 -1.4769 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8527 -4.4308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4108 -0.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7054 -5.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8527 2.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7054 2.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8527 -2.4615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.9846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 1.9692 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5270 0.9846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9689 -2.4615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8216 1.9692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2635 -1.4769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4108 -1.9692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7054 -6.8923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7054 1.9692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8527 3.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5581 -0.4923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8527 -5.4154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 43 1 0 0 0 0 2 43 1 0 0 0 0 3 44 1 0 0 0 0 4 44 1 0 0 0 0 6 46 1 0 0 0 0 7 12 2 0 0 0 0 7 29 1 0 0 0 0 8 13 2 0 0 0 0 8 30 1 0 0 0 0 9 15 2 0 0 0 0 9 29 1 0 0 0 0 10 16 2 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 2 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 38 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 29 2 0 0 0 0 25 35 1 0 0 0 0 26 30 2 0 0 0 0 26 36 1 0 0 0 0 27 32 1 0 0 0 0 27 43 1 0 0 0 0 28 57 1 0 0 0 0 31 32 1 0 0 0 0 31 48 1 0 0 0 0 32 47 1 6 0 0 0 33 35 2 0 0 0 0 33 49 1 0 0 0 0 34 36 2 0 0 0 0 34 50 1 0 0 0 0 35 51 1 0 0 0 0 36 52 1 0 0 0 0 37 44 1 0 0 0 0 37 45 1 1 0 0 0 38 45 1 1 0 0 0 38 46 1 0 0 0 0 39 44 1 0 0 0 0 39 58 1 1 0 0 0 40 53 2 0 0 0 0 40 57 1 0 0 0 0 41 54 2 0 0 0 0 41 58 1 0 0 0 0 42 55 2 0 0 0 0 42 56 1 0 0 0 0 45 5 1 1 0 0 0 46 48 1 6 0 0 0 47 42 1 1 0 0 0 48 28 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	15767725
ChEMBL	CHEMBL3589246
ZINC

Physicochemical Properties

Molecular Weight:	796.42
ALogP:	0.6585
MLogP:	5.64
XLogP:	10.787
# Rotatable Bonds:	21
Polar Surface Area:	170.82
# H-Bond Aceptor:	6
# H-Bond Donor:	5
# Rings:	7
# Heavy Atoms:	58

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