NPASS Natural Product

Natural Product: NPC83049

Natural Product ID:	NPC83049
Common Name:	Gomisin G
IUPAC Name:
Synonyms:	Gomisin G
Molecular Formula:	C30H32O9
Standard InCHIKey:	OFDWKHIQKPKRKY-DSASHONVSA-N
Standard InCHI:	InChI=1S/C30H32O9/c1-16-12-18-13-20(33-3)24(34-4)26(35-5)22(18)23-19(14-21-25(27(23)36-6)38-15-37-21)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3/t16-,28-,30-/m0/s1
Canonical SMILES:	COc1c2OCOc2cc2c1c1c(C[C@@H]([C@]([C@H]2OC(=O)c2ccccc2)(C)O)C)cc(c(c1OC)OC)OC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO14102	Kadsura interior	Species	Schisandraceae	Eukaryota		PMID[12350139]
NPO8584	Schisandra arisanensis	Species	Schisandraceae	Eukaryota	fruits	PMID[19673515]
NPO14102	Kadsura interior	Species	Schisandraceae	Eukaryota		HerDing*
NPO8187	Schisandra chinensis	Species	Schisandraceae	Eukaryota		TCM_Taiwan*
NPO8187	Schisandra chinensis	Species	Schisandraceae	Eukaryota		HerDing*
NPO8584	Schisandra arisanensis	Species	Schisandraceae	Eukaryota		HerDing*
NPO8187	Schisandra chinensis	Species	Schisandraceae	Eukaryota		TM-MC*
NPO7385	Schisandra sphenanthera	Species	Schisandraceae	Eukaryota		TM-MC*
NPO8187	Schisandra chinensis	Species	Schisandraceae	Eukaryota		TCMID*
NPO14102	Kadsura interior	Species	Schisandraceae	Eukaryota		TCMID*
NPO8584	Schisandra arisanensis	Species	Schisandraceae	Eukaryota		TCMID*

Biological Activity

Activity Type	# Activity
EC50	2
IC50	3
Others	9

Activity Type	# Activity
Cell Line	6
Organism	3
Others	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1114	Organism	Human immunodeficiency virus	Human immunodeficiency virus	EC50	=	0.006	ug/ml	14987069
NPT1114	Organism	Human immunodeficiency virus	Human immunodeficiency virus	IC50	=	11	nM	9834179
NPT2	Others	Unspecified		Activity	=	18.9	%	12350139
NPT2	Others	Unspecified		Activity	=	59.2	%	12350139
NPT2	Others	Unspecified		Activity	=	81.4	%	12350139
NPT2	Others	Unspecified		Activity	=	100	%	12350139
NPT80	Cell Line	Raji	Homo sapiens	Activity	=	60	%	12350139
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	38200	nM	16562834
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	48300	nM	16562834
NPT927	Cell Line	PBMC	Homo sapiens	Inhibition	=	46.2	%	19673515
NPT927	Cell Line	PBMC	Homo sapiens	Inhibition	=	75.8	%	19673515
NPT927	Cell Line	PBMC	Homo sapiens	Inhibition	=	88.6	%	19673515
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	11	nM	20187635
NPT2	Others	Unspecified		Activity	=	199	%	25302569

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 NPC83049 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	282
0.1-0.2	1098
0.2-0.3	2121
0.3-0.4	4563
0.4-0.5	7337
0.5-0.6	3991
0.6-0.7	3723
0.7-0.8	6788
0.8-0.85	815
0.85-0.9	130
0.9-0.95	33
0.95-1	8

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC320471
1.0	High Similarity	NPC118162
0.981	High Similarity	NPC79322
0.9748	High Similarity	NPC88557
0.9686	High Similarity	NPC311912
0.9618	High Similarity	NPC319749
0.9568	High Similarity	NPC477881
0.9557	High Similarity	NPC280778
0.9494	High Similarity	NPC191352
0.9494	High Similarity	NPC258322
0.9444	High Similarity	NPC477883
0.9437	High Similarity	NPC477884
0.9434	High Similarity	NPC42797
0.9394	High Similarity	NPC477880
0.9394	High Similarity	NPC477882
0.9375	High Similarity	NPC291977
0.9313	High Similarity	NPC473445
0.9295	High Similarity	NPC217708
0.9295	High Similarity	NPC16791
0.9295	High Similarity	NPC126405
0.9295	High Similarity	NPC297271
0.9295	High Similarity	NPC53669
0.9295	High Similarity	NPC77237
0.9295	High Similarity	NPC308739
0.9245	High Similarity	NPC230531
0.9245	High Similarity	NPC215400
0.9245	High Similarity	NPC328122
0.9193	High Similarity	NPC249070
0.9172	High Similarity	NPC477377
0.9167	High Similarity	NPC224472
0.9152	High Similarity	NPC469506
0.9125	High Similarity	NPC325122
0.9119	High Similarity	NPC477380
0.9114	High Similarity	NPC198461
0.9108	High Similarity	NPC475229
0.9108	High Similarity	NPC477378
0.9062	High Similarity	NPC477885
0.9062	High Similarity	NPC475592
0.9057	High Similarity	NPC238834
0.9057	High Similarity	NPC476065
0.9051	High Similarity	NPC24562
0.8994	High Similarity	NPC348849
0.8994	High Similarity	NPC178195
0.8981	High Similarity	NPC316989
0.8974	High Similarity	NPC198129
0.8974	High Similarity	NPC477375
0.8974	High Similarity	NPC327352
0.8974	High Similarity	NPC252281
0.8931	High Similarity	NPC474606
0.8917	High Similarity	NPC477376
0.8917	High Similarity	NPC477374
0.8917	High Similarity	NPC322426
0.8916	High Similarity	NPC117911
0.891	High Similarity	NPC295297
0.8909	High Similarity	NPC474042
0.8909	High Similarity	NPC174734
0.8902	High Similarity	NPC475865
0.8882	High Similarity	NPC473323
0.8882	High Similarity	NPC29727
0.8875	High Similarity	NPC312763
0.8875	High Similarity	NPC473736
0.8868	High Similarity	NPC471154
0.8855	High Similarity	NPC471180
0.8846	High Similarity	NPC321696
0.8846	High Similarity	NPC321958
0.8841	High Similarity	NPC469512
0.8834	High Similarity	NPC474770
0.8812	High Similarity	NPC475141
0.881	High Similarity	NPC471181
0.881	High Similarity	NPC178737
0.8805	High Similarity	NPC303519
0.8805	High Similarity	NPC475756
0.8797	High Similarity	NPC85141
0.8788	High Similarity	NPC469475
0.8788	High Similarity	NPC469518
0.8782	High Similarity	NPC318286
0.8782	High Similarity	NPC327651
0.8773	High Similarity	NPC474043
0.8773	High Similarity	NPC125713
0.8765	High Similarity	NPC196771
0.8758	High Similarity	NPC473425
0.8757	High Similarity	NPC184624
0.875	High Similarity	NPC476434
0.875	High Similarity	NPC220577
0.8742	High Similarity	NPC470916
0.8734	High Similarity	NPC325720
0.8734	High Similarity	NPC316676
0.8727	High Similarity	NPC22130
0.8727	High Similarity	NPC116838
0.8727	High Similarity	NPC61141
0.872	High Similarity	NPC96593
0.8718	High Similarity	NPC326144
0.8713	High Similarity	NPC35266
0.8712	High Similarity	NPC19947
0.8712	High Similarity	NPC207584
0.8698	High Similarity	NPC129930
0.8698	High Similarity	NPC471920
0.8698	High Similarity	NPC20114
0.8698	High Similarity	NPC114550
0.8698	High Similarity	NPC471921
0.8698	High Similarity	NPC292712
0.8698	High Similarity	NPC38438
0.8698	High Similarity	NPC474075
0.8698	High Similarity	NPC471922
0.8698	High Similarity	NPC312006
0.8696	High Similarity	NPC245948
0.8679	High Similarity	NPC474347
0.8679	High Similarity	NPC474393
0.8667	High Similarity	NPC100465
0.8667	High Similarity	NPC288149
0.8667	High Similarity	NPC152424
0.8655	High Similarity	NPC79736
0.8655	High Similarity	NPC67629
0.8655	High Similarity	NPC473713
0.8655	High Similarity	NPC472723
0.8654	High Similarity	NPC218510
0.8654	High Similarity	NPC76415
0.865	High Similarity	NPC239113
0.865	High Similarity	NPC237946
0.865	High Similarity	NPC301897
0.865	High Similarity	NPC32373
0.865	High Similarity	NPC115123
0.8639	High Similarity	NPC180768
0.8634	High Similarity	NPC267091
0.8634	High Similarity	NPC104353
0.8625	High Similarity	NPC473989
0.8623	High Similarity	NPC222531
0.8616	High Similarity	NPC304821
0.8613	High Similarity	NPC208797
0.8613	High Similarity	NPC53680
0.8606	High Similarity	NPC150943
0.8606	High Similarity	NPC91634
0.8606	High Similarity	NPC63061
0.8606	High Similarity	NPC268718
0.8605	High Similarity	NPC267549
0.8598	High Similarity	NPC143328
0.8598	High Similarity	NPC181168
0.8598	High Similarity	NPC163527
0.8598	High Similarity	NPC115281
0.8596	High Similarity	NPC469354
0.8589	High Similarity	NPC234730
0.858	High Similarity	NPC474514
0.8571	High Similarity	NPC210642
0.8571	High Similarity	NPC13985
0.8571	High Similarity	NPC243891
0.8563	High Similarity	NPC121290
0.8555	High Similarity	NPC161609
0.8555	High Similarity	NPC275690
0.8553	High Similarity	NPC137352
0.8553	High Similarity	NPC183083
0.8547	High Similarity	NPC297574
0.8545	High Similarity	NPC241600
0.8545	High Similarity	NPC173726
0.8538	High Similarity	NPC316539
0.8537	High Similarity	NPC109765
0.8529	High Similarity	NPC52598
0.8528	High Similarity	NPC273578
0.8521	High Similarity	NPC473531
0.8521	High Similarity	NPC475453
0.8519	High Similarity	NPC228662
0.8514	High Similarity	NPC114120
0.8514	High Similarity	NPC167045
0.8512	High Similarity	NPC475738
0.8509	High Similarity	NPC149505
0.8509	High Similarity	NPC477381
0.8509	High Similarity	NPC24425
0.8503	High Similarity	NPC14030
0.8503	High Similarity	NPC291957
0.8503	High Similarity	NPC198796
0.85	High Similarity	NPC102934
0.85	High Similarity	NPC252402
0.8494	Intermediate Similarity	NPC24627
0.8494	Intermediate Similarity	NPC78944
0.8494	Intermediate Similarity	NPC119910
0.8494	Intermediate Similarity	NPC53889
0.8488	Intermediate Similarity	NPC193377
0.8485	Intermediate Similarity	NPC472860
0.8485	Intermediate Similarity	NPC202495
0.8485	Intermediate Similarity	NPC226759
0.8485	Intermediate Similarity	NPC19600
0.8481	Intermediate Similarity	NPC474036
0.8466	Intermediate Similarity	NPC149735
0.8466	Intermediate Similarity	NPC65591
0.8466	Intermediate Similarity	NPC474656
0.8466	Intermediate Similarity	NPC178574
0.8462	Intermediate Similarity	NPC43065
0.8462	Intermediate Similarity	NPC306475
0.8462	Intermediate Similarity	NPC471923
0.8457	Intermediate Similarity	NPC477700
0.8457	Intermediate Similarity	NPC35924
0.8457	Intermediate Similarity	NPC32079
0.8457	Intermediate Similarity	NPC199172
0.8457	Intermediate Similarity	NPC477379
0.8452	Intermediate Similarity	NPC116759
0.8452	Intermediate Similarity	NPC14294
0.8452	Intermediate Similarity	NPC470898
0.8448	Intermediate Similarity	NPC80956
0.8443	Intermediate Similarity	NPC209411
0.8443	Intermediate Similarity	NPC469889
0.8443	Intermediate Similarity	NPC239890

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC83049 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	291
0.1-0.2	839
0.2-0.3	1546
0.3-0.4	2516
0.4-0.5	2094
0.5-0.6	1170
0.6-0.7	517
0.7-0.8	165
0.8-0.85	15
0.85-0.9	8
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8696	High Similarity	NPD37	Approved
0.8667	High Similarity	NPD7199	Phase 2
0.8659	High Similarity	NPD6234	Discontinued
0.865	High Similarity	NPD4967	Phase 2
0.865	High Similarity	NPD4966	Approved
0.865	High Similarity	NPD4965	Approved
0.8616	High Similarity	NPD6980	Clinical (unspecified phase)
0.8563	High Similarity	NPD7184	Clinical (unspecified phase)
0.8412	Intermediate Similarity	NPD7228	Approved
0.8363	Intermediate Similarity	NPD5844	Phase 1
0.8353	Intermediate Similarity	NPD7473	Discontinued
0.8313	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8304	Intermediate Similarity	NPD3818	Discontinued
0.8284	Intermediate Similarity	NPD6232	Discontinued
0.8218	Intermediate Similarity	NPD7240	Approved
0.8199	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.8136	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.8114	Intermediate Similarity	NPD6559	Discontinued
0.8103	Intermediate Similarity	NPD7074	Phase 3
0.8046	Intermediate Similarity	NPD7054	Approved
0.8036	Intermediate Similarity	NPD3817	Phase 2
0.8	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD7472	Approved
0.7976	Intermediate Similarity	NPD7819	Suspended
0.7976	Intermediate Similarity	NPD1465	Phase 2
0.7917	Intermediate Similarity	NPD1934	Approved
0.791	Intermediate Similarity	NPD7685	Pre-registration
0.7874	Intermediate Similarity	NPD6166	Phase 2
0.7874	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7874	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7865	Intermediate Similarity	NPD7808	Phase 3
0.7865	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7849	Intermediate Similarity	NPD5494	Approved
0.7836	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7809	Intermediate Similarity	NPD7251	Discontinued
0.7778	Intermediate Similarity	NPD3882	Suspended
0.7765	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7765	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7765	Intermediate Similarity	NPD8455	Phase 2
0.7753	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7753	Intermediate Similarity	NPD6797	Phase 2
0.7733	Intermediate Similarity	NPD7075	Discontinued
0.7722	Intermediate Similarity	NPD8313	Approved
0.7722	Intermediate Similarity	NPD8312	Approved
0.7717	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7683	Intermediate Similarity	NPD3750	Approved
0.768	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7679	Intermediate Similarity	NPD1653	Approved
0.7674	Intermediate Similarity	NPD7768	Phase 2
0.7661	Intermediate Similarity	NPD2801	Approved
0.7657	Intermediate Similarity	NPD7229	Phase 3
0.763	Intermediate Similarity	NPD3749	Approved
0.76	Intermediate Similarity	NPD8127	Discontinued
0.7593	Intermediate Similarity	NPD3748	Approved
0.7592	Intermediate Similarity	NPD7680	Approved
0.7588	Intermediate Similarity	NPD4380	Phase 2
0.7566	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7547	Intermediate Similarity	NPD3764	Approved
0.7545	Intermediate Similarity	NPD6799	Approved
0.7544	Intermediate Similarity	NPD7411	Suspended
0.7542	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7529	Intermediate Similarity	NPD7458	Discontinued
0.7529	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7514	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7514	Intermediate Similarity	NPD3926	Phase 2
0.7514	Intermediate Similarity	NPD5402	Approved
0.75	Intermediate Similarity	NPD2532	Approved
0.75	Intermediate Similarity	NPD2534	Approved
0.75	Intermediate Similarity	NPD7266	Discontinued
0.75	Intermediate Similarity	NPD8434	Phase 2
0.75	Intermediate Similarity	NPD6801	Discontinued
0.75	Intermediate Similarity	NPD6959	Discontinued
0.75	Intermediate Similarity	NPD2533	Approved
0.7487	Intermediate Similarity	NPD8151	Discontinued
0.7486	Intermediate Similarity	NPD919	Approved
0.7486	Intermediate Similarity	NPD3751	Discontinued
0.7485	Intermediate Similarity	NPD6599	Discontinued
0.747	Intermediate Similarity	NPD4628	Phase 3
0.7458	Intermediate Similarity	NPD3787	Discontinued
0.744	Intermediate Similarity	NPD1511	Approved
0.7438	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7425	Intermediate Similarity	NPD6190	Approved
0.7412	Intermediate Similarity	NPD5403	Approved
0.741	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.741	Intermediate Similarity	NPD6674	Discontinued
0.7407	Intermediate Similarity	NPD230	Phase 1
0.7407	Intermediate Similarity	NPD6355	Discontinued
0.7407	Intermediate Similarity	NPD1933	Approved
0.7396	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7396	Intermediate Similarity	NPD5401	Approved
0.7375	Intermediate Similarity	NPD3027	Phase 3
0.7374	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD7003	Approved
0.7365	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7358	Intermediate Similarity	NPD5006	Approved
0.7358	Intermediate Similarity	NPD5005	Approved
0.7353	Intermediate Similarity	NPD6273	Approved
0.7353	Intermediate Similarity	NPD1512	Approved
0.7333	Intermediate Similarity	NPD2796	Approved
0.7333	Intermediate Similarity	NPD2935	Discontinued
0.7329	Intermediate Similarity	NPD6798	Discontinued
0.732	Intermediate Similarity	NPD7435	Discontinued
0.7318	Intermediate Similarity	NPD5242	Approved
0.7314	Intermediate Similarity	NPD5353	Approved
0.7308	Intermediate Similarity	NPD3705	Approved
0.7294	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7283	Intermediate Similarity	NPD7028	Phase 2
0.7273	Intermediate Similarity	NPD1510	Phase 2
0.7262	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD1549	Phase 2
0.724	Intermediate Similarity	NPD4420	Approved
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
0.7229	Intermediate Similarity	NPD2438	Suspended
0.7225	Intermediate Similarity	NPD3226	Approved
0.7207	Intermediate Similarity	NPD1247	Approved
0.7195	Intermediate Similarity	NPD447	Suspended
0.7193	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7189	Intermediate Similarity	NPD7549	Discontinued
0.7186	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7186	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7186	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD6823	Phase 2
0.7178	Intermediate Similarity	NPD6233	Phase 2
0.7165	Intermediate Similarity	NPD6779	Approved
0.7165	Intermediate Similarity	NPD6777	Approved
0.7165	Intermediate Similarity	NPD6780	Approved
0.7165	Intermediate Similarity	NPD6782	Approved
0.7165	Intermediate Similarity	NPD6776	Approved
0.7165	Intermediate Similarity	NPD6778	Approved
0.7165	Intermediate Similarity	NPD6781	Approved
0.716	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD4110	Phase 3
0.7143	Intermediate Similarity	NPD6386	Approved
0.7143	Intermediate Similarity	NPD6385	Approved
0.7134	Intermediate Similarity	NPD1240	Approved
0.7129	Intermediate Similarity	NPD7930	Approved
0.7128	Intermediate Similarity	NPD8150	Discontinued
0.7126	Intermediate Similarity	NPD1551	Phase 2
0.711	Intermediate Similarity	NPD920	Approved
0.7108	Intermediate Similarity	NPD7097	Phase 1
0.7107	Intermediate Similarity	NPD7870	Phase 2
0.7107	Intermediate Similarity	NPD7871	Phase 2
0.71	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.71	Intermediate Similarity	NPD7874	Approved
0.7099	Intermediate Similarity	NPD4908	Phase 1
0.7099	Intermediate Similarity	NPD6832	Phase 2
0.7099	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7093	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD2346	Discontinued
0.7081	Intermediate Similarity	NPD2798	Approved
0.7071	Intermediate Similarity	NPD7999	Approved
0.7066	Intermediate Similarity	NPD2799	Discontinued
0.7063	Intermediate Similarity	NPD1283	Approved
0.7059	Intermediate Similarity	NPD8166	Discontinued
0.7056	Intermediate Similarity	NPD7698	Approved
0.7056	Intermediate Similarity	NPD7696	Phase 3
0.7056	Intermediate Similarity	NPD7697	Approved
0.7055	Intermediate Similarity	NPD7095	Approved
0.7055	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD1607	Approved
0.7045	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7043	Intermediate Similarity	NPD7039	Approved
0.7043	Intermediate Similarity	NPD7038	Approved
0.7039	Intermediate Similarity	NPD6971	Discontinued
0.7039	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.703	Intermediate Similarity	NPD4060	Phase 1
0.703	Intermediate Similarity	NPD2979	Phase 3
0.7024	Intermediate Similarity	NPD6099	Approved
0.7024	Intermediate Similarity	NPD5406	Approved
0.7024	Intermediate Similarity	NPD6100	Approved
0.7024	Intermediate Similarity	NPD5405	Approved
0.7024	Intermediate Similarity	NPD5408	Approved
0.7024	Intermediate Similarity	NPD5404	Approved
0.7022	Intermediate Similarity	NPD4288	Approved
0.702	Intermediate Similarity	NPD8319	Approved
0.702	Intermediate Similarity	NPD8320	Phase 1
0.7019	Intermediate Similarity	NPD2797	Approved
0.7012	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD1243	Approved
0.7	Intermediate Similarity	NPD6843	Phase 3
0.7	Intermediate Similarity	NPD6841	Approved
0.7	Intermediate Similarity	NPD6842	Approved
0.7	Intermediate Similarity	NPD7701	Phase 2
0.6994	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6982	Remote Similarity	NPD5763	Approved
0.6982	Remote Similarity	NPD5762	Approved
0.698	Remote Similarity	NPD7801	Approved
0.6979	Remote Similarity	NPD7296	Approved
0.6978	Remote Similarity	NPD5711	Approved
0.6978	Remote Similarity	NPD5710	Approved
0.6977	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6973	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD4308	Phase 3
0.6961	Remote Similarity	NPD6746	Phase 2
0.6954	Remote Similarity	NPD1940	Clinical (unspecified phase)

Structure

CID83049 OpenBabel06191715422D 39 43 0 0 1 0 0 0 0 0999 V2000 -0.3100 1.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5817 0.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6171 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7895 -2.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 -3.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4979 -3.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2894 -1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 -2.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1646 -0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6485 -2.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2818 -0.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6312 0.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1345 0.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1979 -2.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1535 -4.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6757 0.6757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5237 -1.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3069 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6757 -1.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6757 -3.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3069 -0.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6312 -1.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 -0.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6312 -3.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1345 -1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1090 -2.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6409 -0.7395 0.0000 C 0 0 0 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 1.5162 0.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9474 -0.1247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7895 0.4778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7895 -1.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1345 -3.3444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0201 -2.4588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3804 -4.1951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9265 -4.1951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8828 -1.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 17 2 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 18 2 0 0 0 0 13 20 1 0 0 0 0 14 19 2 0 0 0 0 14 21 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 30 1 6 0 0 0 17 29 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 28 1 0 0 0 0 20 24 2 0 0 0 0 20 33 1 0 0 0 0 21 25 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 26 2 0 0 0 0 23 27 2 0 0 0 0 24 26 1 0 0 0 0 24 34 1 0 0 0 0 25 27 1 0 0 0 0 25 38 1 0 0 0 0 26 35 1 0 0 0 0 27 36 1 0 0 0 0 28 30 1 1 0 0 0 28 39 1 0 0 0 0 29 31 2 0 0 0 0 29 39 1 0 0 0 0 30 2 1 1 0 0 0 30 32 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	14992067
ChEMBL	CHEMBL515928
ZINC

Physicochemical Properties

Molecular Weight:	536.20
ALogP:	-0.5025
MLogP:	3.77
XLogP:	4.763
# Rotatable Bonds:	14
Polar Surface Area:	101.91
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	39

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