NPASS Natural Product

Natural Product: NPC198129

Natural Product ID:	NPC198129
Common Name:	Interiotherin C
IUPAC Name:
Synonyms:	Interiotherin C
Molecular Formula:	C30H36O10
Standard InCHIKey:	HIGLJZHMTBHEQS-HWZXAUMYSA-N
Standard InCHI:	InChI=1S/C30H36O10/c1-10-14(2)30(32)40-25-16(4)15(3)24(39-17(5)31)19-12-21-27(38-13-37-21)29(36-9)23(19)22-18(25)11-20(33-6)26(34-7)28(22)35-8/h10-12,15-16,24-25H,13H2,1-9H3/b14-10-/t15-,16+,24-,25-/m1/s1
Canonical SMILES:	C/C=C(C(=O)O[C@@H]1[C@@H](C)[C@@H](C)[C@@H](OC(=O)C)c2c(c3c1cc(OC)c(c3OC)OC)c(OC)c1c(c2)OCO1)/C
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
NPO29191	Schisandra neglecta	Species	Schisandraceae	Eukaryota	Stems	Luoji Mountain Village, Xichang County, Sicuan Province, China	2011-SEP	PMID[23738539]
NPO7850	Schisandra propinqua	Species	Schisandraceae	Eukaryota	aerial parts	Erlang Mountain area of Sichuan Province, China	2007-SEP	PMID[19413342]
NPO29191	Schisandra neglecta	Species	Schisandraceae	Eukaryota				UNPD*
NPO6903	Lecanora straminea	Species	Lecanoraceae	Eukaryota				UNPD*
NPO11167	Prunus ssiori	Species	Rosaceae	Eukaryota				UNPD*
NPO14102	Kadsura interior	Species	Schisandraceae	Eukaryota				PMID[12350139]
NPO27599	Kadsura ananosma	Species	Schisandraceae	Eukaryota	Seeds			PMID[21381710]
NPO7850	Schisandra propinqua	Species	Schisandraceae	Eukaryota				UNPD*
NPO7374	Seseli montanum	Species	Apiaceae	Eukaryota				UNPD*
NPO7128	Cynthia savignyi	NA	NA	NA				UNPD*
NPO9834	Veronica austriaca	Species	Plantaginaceae	Eukaryota				UNPD*

Biological Activity

Activity Type	# Activity
EC50	1
IC50	5
Others	9

Activity Type	# Activity
Cell Line	8
Organism	1
Others	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Activity	=	16	%	12350139
NPT2	Others	Unspecified		Activity	=	59	%	12350139
NPT2	Others	Unspecified		Activity	=	78.9	%	12350139
NPT2	Others	Unspecified		Activity	=	100	%	12350139
NPT80	Cell Line	Raji	Homo sapiens	Activity	=	60	%	12350139
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	9900	nM	19413342
NPT2	Others	Unspecified		Ratio CC50/EC50	>	20.2		19413342
NPT1452	Cell Line	C8166	Homo sapiens	CC50	>	200000	nM	19413342
NPT519	Cell Line	SH-SY5Y	Homo sapiens	Activity	=	45.7	%	21381710
NPT519	Cell Line	SH-SY5Y	Homo sapiens	Activity	=	53.6	%	21381710
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	10000	nM	23738539
NPT306	Cell Line	PC-3	Homo sapiens	IC50	>	10000	nM	23738539
NPT2	Others	Unspecified		IC50	>	10000	nM	23738539
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	23738539
NPT2678	Cell Line	NB-4	Homo sapiens	IC50	>	10000	nM	23738539

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 NPC198129 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	288
0.1-0.2	1146
0.2-0.3	2364
0.3-0.4	5610
0.4-0.5	7369
0.5-0.6	3116
0.6-0.7	5816
0.7-0.8	4649
0.8-0.85	351
0.85-0.9	114
0.9-0.95	38
0.95-1	28

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC327352
1.0	High Similarity	NPC252281
1.0	High Similarity	NPC477375
0.9929	High Similarity	NPC477376
0.9929	High Similarity	NPC477374
0.9929	High Similarity	NPC322426
0.9859	High Similarity	NPC316989
0.9789	High Similarity	NPC85141
0.9786	High Similarity	NPC327651
0.9786	High Similarity	NPC318286
0.9716	High Similarity	NPC321958
0.9716	High Similarity	NPC321696
0.9714	High Similarity	NPC326144
0.9655	High Similarity	NPC53669
0.9655	High Similarity	NPC16791
0.9655	High Similarity	NPC77237
0.9655	High Similarity	NPC477377
0.9655	High Similarity	NPC217708
0.9655	High Similarity	NPC308739
0.9655	High Similarity	NPC297271
0.9655	High Similarity	NPC126405
0.9655	High Similarity	NPC24562
0.9643	High Similarity	NPC218510
0.9643	High Similarity	NPC76415
0.9586	High Similarity	NPC475229
0.9586	High Similarity	NPC477378
0.9524	High Similarity	NPC476065
0.9517	High Similarity	NPC224472
0.9459	High Similarity	NPC477380
0.9459	High Similarity	NPC473323
0.9456	High Similarity	NPC348849
0.9456	High Similarity	NPC178195
0.9456	High Similarity	NPC198461
0.9456	High Similarity	NPC312763
0.9396	High Similarity	NPC477885
0.9396	High Similarity	NPC475592
0.932	High Similarity	NPC471154
0.931	High Similarity	NPC316676
0.931	High Similarity	NPC325720
0.9286	High Similarity	NPC865
0.9257	High Similarity	NPC474606
0.9252	High Similarity	NPC303519
0.9252	High Similarity	NPC475756
0.9241	High Similarity	NPC295297
0.9211	High Similarity	NPC319749
0.9205	High Similarity	NPC325122
0.9205	High Similarity	NPC230531
0.9205	High Similarity	NPC215400
0.9195	High Similarity	NPC473425
0.9184	High Similarity	NPC473989
0.9133	High Similarity	NPC238834
0.9116	High Similarity	NPC474347
0.9116	High Similarity	NPC474393
0.9085	High Similarity	NPC191352
0.9085	High Similarity	NPC258322
0.9078	High Similarity	NPC143895
0.9073	High Similarity	NPC29727
0.9071	High Similarity	NPC185680
0.9071	High Similarity	NPC256776
0.9071	High Similarity	NPC145722
0.9054	High Similarity	NPC470916
0.9054	High Similarity	NPC477381
0.9032	High Similarity	NPC477884
0.9026	High Similarity	NPC280778
0.9007	High Similarity	NPC117154
0.9	High Similarity	NPC474514
0.8993	High Similarity	NPC477379
0.898	High Similarity	NPC137352
0.898	High Similarity	NPC183083
0.8974	High Similarity	NPC83049
0.8974	High Similarity	NPC320471
0.8974	High Similarity	NPC118162
0.8966	High Similarity	NPC324962
0.8944	High Similarity	NPC11453
0.8944	High Similarity	NPC32189
0.8897	High Similarity	NPC229172
0.8897	High Similarity	NPC36531
0.8897	High Similarity	NPC230538
0.8897	High Similarity	NPC103637
0.8896	High Similarity	NPC63061
0.8889	High Similarity	NPC216434
0.8889	High Similarity	NPC103448
0.8874	High Similarity	NPC149735
0.8857	High Similarity	NPC141493
0.8857	High Similarity	NPC184928
0.8844	High Similarity	NPC475868
0.8819	High Similarity	NPC201404
0.8819	High Similarity	NPC53722
0.8819	High Similarity	NPC290714
0.8808	High Similarity	NPC220577
0.8805	High Similarity	NPC477883
0.8797	High Similarity	NPC311912
0.8797	High Similarity	NPC79322
0.8792	High Similarity	NPC477879
0.8784	High Similarity	NPC474054
0.8782	High Similarity	NPC61141
0.8776	High Similarity	NPC172171
0.8776	High Similarity	NPC475000
0.8776	High Similarity	NPC121661
0.8776	High Similarity	NPC474036
0.8776	High Similarity	NPC143092
0.8776	High Similarity	NPC18211
0.8776	High Similarity	NPC239254
0.8776	High Similarity	NPC87883
0.8776	High Similarity	NPC73467
0.8767	High Similarity	NPC287124
0.8767	High Similarity	NPC474295
0.875	High Similarity	NPC475141
0.8742	High Similarity	NPC210642
0.8742	High Similarity	NPC13985
0.8742	High Similarity	NPC88557
0.8716	High Similarity	NPC166506
0.8716	High Similarity	NPC110763
0.8716	High Similarity	NPC197352
0.8716	High Similarity	NPC189239
0.8696	High Similarity	NPC477881
0.8693	High Similarity	NPC273578
0.8693	High Similarity	NPC473736
0.8684	High Similarity	NPC104353
0.8675	High Similarity	NPC24425
0.8675	High Similarity	NPC149505
0.8667	High Similarity	NPC40654
0.8667	High Similarity	NPC304821
0.8667	High Similarity	NPC262804
0.8662	High Similarity	NPC261812
0.8662	High Similarity	NPC65183
0.8662	High Similarity	NPC72046
0.8662	High Similarity	NPC475856
0.8658	High Similarity	NPC154971
0.8658	High Similarity	NPC193779
0.8658	High Similarity	NPC252286
0.8649	High Similarity	NPC477701
0.8649	High Similarity	NPC141569
0.8649	High Similarity	NPC166884
0.8643	High Similarity	NPC149008
0.8643	High Similarity	NPC283114
0.8643	High Similarity	NPC207702
0.8639	High Similarity	NPC40237
0.8639	High Similarity	NPC133934
0.8639	High Similarity	NPC184684
0.8639	High Similarity	NPC184641
0.8639	High Similarity	NPC151423
0.8621	High Similarity	NPC196420
0.8611	High Similarity	NPC25333
0.8611	High Similarity	NPC49235
0.8611	High Similarity	NPC148893
0.8608	High Similarity	NPC469475
0.8608	High Similarity	NPC475865
0.8608	High Similarity	NPC469518
0.8601	High Similarity	NPC266848
0.8601	High Similarity	NPC136750
0.8601	High Similarity	NPC1474
0.8591	High Similarity	NPC477702
0.8591	High Similarity	NPC474158
0.859	High Similarity	NPC173726
0.859	High Similarity	NPC241600
0.8571	High Similarity	NPC312199
0.8562	High Similarity	NPC471180
0.8562	High Similarity	NPC302610
0.8552	High Similarity	NPC121651
0.8544	High Similarity	NPC469512
0.8542	High Similarity	NPC31530
0.8537	High Similarity	NPC477880
0.8537	High Similarity	NPC477882
0.8535	High Similarity	NPC474770
0.8533	High Similarity	NPC212890
0.8533	High Similarity	NPC87295
0.8531	High Similarity	NPC7744
0.8526	High Similarity	NPC19947
0.8526	High Similarity	NPC207584
0.8523	High Similarity	NPC218841
0.8523	High Similarity	NPC92693
0.8521	High Similarity	NPC237169
0.8521	High Similarity	NPC470624
0.8514	High Similarity	NPC176586
0.8514	High Similarity	NPC210354
0.8506	High Similarity	NPC245948
0.85	High Similarity	NPC88297
0.85	High Similarity	NPC9891
0.85	High Similarity	NPC186845
0.8493	Intermediate Similarity	NPC261714
0.8483	Intermediate Similarity	NPC189474
0.8483	Intermediate Similarity	NPC72796
0.8483	Intermediate Similarity	NPC474139
0.8483	Intermediate Similarity	NPC44245
0.8483	Intermediate Similarity	NPC236522
0.8477	Intermediate Similarity	NPC104024
0.8477	Intermediate Similarity	NPC80230
0.8477	Intermediate Similarity	NPC65574
0.8477	Intermediate Similarity	NPC101755
0.8477	Intermediate Similarity	NPC304687
0.8471	Intermediate Similarity	NPC474043
0.8466	Intermediate Similarity	NPC474568
0.8462	Intermediate Similarity	NPC301897
0.8462	Intermediate Similarity	NPC192255
0.8462	Intermediate Similarity	NPC32373
0.8462	Intermediate Similarity	NPC237946
0.8456	Intermediate Similarity	NPC474288
0.8447	Intermediate Similarity	NPC42230
0.8438	Intermediate Similarity	NPC475953

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC198129 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	907
0.2-0.3	1612
0.3-0.4	2773
0.4-0.5	1865
0.5-0.6	1083
0.6-0.7	533
0.7-0.8	97
0.8-0.85	9
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8506	High Similarity	NPD37	Approved
0.8462	Intermediate Similarity	NPD4967	Phase 2
0.8462	Intermediate Similarity	NPD4965	Approved
0.8462	Intermediate Similarity	NPD4966	Approved
0.8354	Intermediate Similarity	NPD6234	Discontinued
0.8182	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.8143	Intermediate Similarity	NPD3705	Approved
0.8137	Intermediate Similarity	NPD7199	Phase 2
0.811	Intermediate Similarity	NPD7228	Approved
0.8037	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7917	Intermediate Similarity	NPD7240	Approved
0.7785	Intermediate Similarity	NPD1653	Approved
0.7679	Intermediate Similarity	NPD3818	Discontinued
0.7643	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7636	Intermediate Similarity	NPD5494	Approved
0.7633	Intermediate Similarity	NPD5844	Phase 1
0.7619	Intermediate Similarity	NPD7473	Discontinued
0.7597	Intermediate Similarity	NPD7266	Discontinued
0.7584	Intermediate Similarity	NPD3027	Phase 3
0.7561	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7547	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7545	Intermediate Similarity	NPD6232	Discontinued
0.7529	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD3817	Phase 2
0.75	Intermediate Similarity	NPD6674	Discontinued
0.7485	Intermediate Similarity	NPD7074	Phase 3
0.745	Intermediate Similarity	NPD3018	Phase 2
0.7439	Intermediate Similarity	NPD1465	Phase 2
0.7439	Intermediate Similarity	NPD7819	Suspended
0.7438	Intermediate Similarity	NPD7314	Clinical (unspecified phase)
0.7427	Intermediate Similarity	NPD7054	Approved
0.7399	Intermediate Similarity	NPD6559	Discontinued
0.7384	Intermediate Similarity	NPD7472	Approved
0.7376	Intermediate Similarity	NPD5283	Phase 1
0.7371	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD919	Approved
0.7355	Intermediate Similarity	NPD3748	Approved
0.7347	Intermediate Similarity	NPD2981	Phase 2
0.732	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.732	Intermediate Similarity	NPD1613	Approved
0.731	Intermediate Similarity	NPD5691	Approved
0.7308	Intermediate Similarity	NPD2438	Suspended
0.7303	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7297	Intermediate Similarity	NPD2983	Phase 2
0.7297	Intermediate Similarity	NPD2982	Phase 2
0.7294	Intermediate Similarity	NPD3926	Phase 2
0.7292	Intermediate Similarity	NPD5536	Phase 2
0.7289	Intermediate Similarity	NPD5353	Approved
0.7278	Intermediate Similarity	NPD8127	Discontinued
0.7273	Intermediate Similarity	NPD1934	Approved
0.7268	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7257	Intermediate Similarity	NPD7808	Phase 3
0.7257	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7247	Intermediate Similarity	NPD6841	Approved
0.7247	Intermediate Similarity	NPD6842	Approved
0.7247	Intermediate Similarity	NPD6843	Phase 3
0.7246	Intermediate Similarity	NPD3882	Suspended
0.7235	Intermediate Similarity	NPD7229	Phase 3
0.7219	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7215	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD4060	Phase 1
0.7207	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD7685	Pre-registration
0.72	Intermediate Similarity	NPD7251	Discontinued
0.7195	Intermediate Similarity	NPD6055	Clinical (unspecified phase)
0.7193	Intermediate Similarity	NPD5242	Approved
0.7171	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7161	Intermediate Similarity	NPD1933	Approved
0.7161	Intermediate Similarity	NPD6355	Discontinued
0.716	Intermediate Similarity	NPD2533	Approved
0.716	Intermediate Similarity	NPD2532	Approved
0.716	Intermediate Similarity	NPD2534	Approved
0.7152	Intermediate Similarity	NPD5762	Approved
0.7152	Intermediate Similarity	NPD5763	Approved
0.7151	Intermediate Similarity	NPD5005	Approved
0.7151	Intermediate Similarity	NPD5006	Approved
0.7143	Intermediate Similarity	NPD6797	Phase 2
0.7126	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD8455	Phase 2
0.7126	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD3750	Approved
0.7112	Intermediate Similarity	NPD7680	Approved
0.7101	Intermediate Similarity	NPD7075	Discontinued
0.7099	Intermediate Similarity	NPD6799	Approved
0.7097	Intermediate Similarity	NPD2979	Phase 3
0.7089	Intermediate Similarity	NPD2796	Approved
0.7081	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7076	Intermediate Similarity	NPD1247	Approved
0.7062	Intermediate Similarity	NPD7549	Discontinued
0.7059	Intermediate Similarity	NPD4908	Phase 1
0.7052	Intermediate Similarity	NPD6166	Phase 2
0.7052	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7052	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD6599	Discontinued
0.7045	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7027	Intermediate Similarity	NPD4420	Approved
0.7027	Intermediate Similarity	NPD4626	Approved
0.7024	Intermediate Similarity	NPD2801	Approved
0.7019	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD4110	Phase 3
0.7006	Intermediate Similarity	NPD6386	Approved
0.7006	Intermediate Similarity	NPD6385	Approved
0.7006	Intermediate Similarity	NPD5090	Approved
0.7006	Intermediate Similarity	NPD5089	Approved
0.6994	Remote Similarity	NPD4357	Discontinued
0.6982	Remote Similarity	NPD5402	Approved
0.6982	Remote Similarity	NPD6374	Clinical (unspecified phase)
0.6981	Remote Similarity	NPD3539	Phase 1
0.6975	Remote Similarity	NPD5084	Clinical (unspecified phase)
0.6971	Remote Similarity	NPD3751	Discontinued
0.697	Remote Similarity	NPD920	Approved
0.6968	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD6801	Discontinued
0.6962	Remote Similarity	NPD7097	Phase 1
0.6959	Remote Similarity	NPD1357	Approved
0.6957	Remote Similarity	NPD1652	Phase 2
0.6957	Remote Similarity	NPD1243	Approved
0.6954	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.695	Remote Similarity	NPD1358	Approved
0.6948	Remote Similarity	NPD6832	Phase 2
0.6946	Remote Similarity	NPD4380	Phase 2
0.6946	Remote Similarity	NPD7028	Phase 2
0.6943	Remote Similarity	NPD5124	Phase 1
0.6943	Remote Similarity	NPD230	Phase 1
0.6943	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6941	Remote Similarity	NPD7768	Phase 2
0.694	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD3540	Phase 1
0.6936	Remote Similarity	NPD3787	Discontinued
0.6933	Remote Similarity	NPD7124	Phase 2
0.6933	Remote Similarity	NPD1610	Phase 2
0.6933	Remote Similarity	NPD1611	Approved
0.6933	Remote Similarity	NPD1281	Approved
0.6933	Remote Similarity	NPD422	Phase 1
0.6932	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6927	Remote Similarity	NPD8313	Approved
0.6927	Remote Similarity	NPD8312	Approved
0.6923	Remote Similarity	NPD4585	Approved
0.6923	Remote Similarity	NPD5563	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD4628	Phase 3
0.6903	Remote Similarity	NPD4625	Phase 3
0.6886	Remote Similarity	NPD7458	Discontinued
0.6883	Remote Similarity	NPD2861	Phase 2
0.6879	Remote Similarity	NPD3134	Approved
0.6879	Remote Similarity	NPD6959	Discontinued
0.6875	Remote Similarity	NPD2935	Discontinued
0.6871	Remote Similarity	NPD6190	Approved
0.6867	Remote Similarity	NPD5403	Approved
0.6857	Remote Similarity	NPD4481	Phase 3
0.6855	Remote Similarity	NPD6111	Discontinued
0.6848	Remote Similarity	NPD5401	Approved
0.6848	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6848	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6846	Remote Similarity	NPD5585	Approved
0.6839	Remote Similarity	NPD8151	Discontinued
0.6839	Remote Similarity	NPD1008	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD3657	Discovery
0.6831	Remote Similarity	NPD7235	Clinical (unspecified phase)
0.6829	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD1091	Approved
0.6813	Remote Similarity	NPD4108	Discontinued
0.6813	Remote Similarity	NPD8434	Phase 2
0.681	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6805	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6805	Remote Similarity	NPD7411	Suspended
0.6802	Remote Similarity	NPD3749	Approved
0.6802	Remote Similarity	NPD4055	Discovery
0.68	Remote Similarity	NPD17	Approved
0.6797	Remote Similarity	NPD1283	Approved
0.6795	Remote Similarity	NPD7095	Approved
0.6788	Remote Similarity	NPD1511	Approved
0.6788	Remote Similarity	NPD5297	Approved
0.6786	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD4005	Discontinued
0.6784	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6772	Remote Similarity	NPD4140	Approved
0.6772	Remote Similarity	NPD3620	Phase 2
0.6772	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.677	Remote Similarity	NPD2531	Phase 2
0.677	Remote Similarity	NPD6099	Approved
0.677	Remote Similarity	NPD6100	Approved
0.6765	Remote Similarity	NPD3384	Approved
0.6765	Remote Similarity	NPD3383	Approved
0.6765	Remote Similarity	NPD3382	Approved
0.6757	Remote Similarity	NPD7296	Approved
0.6755	Remote Similarity	NPD3496	Discontinued
0.6753	Remote Similarity	NPD3267	Approved
0.6753	Remote Similarity	NPD2797	Approved
0.6753	Remote Similarity	NPD3266	Approved
0.6752	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6752	Remote Similarity	NPD5109	Approved
0.6752	Remote Similarity	NPD1296	Phase 2
0.6752	Remote Similarity	NPD5111	Phase 2
0.6752	Remote Similarity	NPD6798	Discontinued
0.6752	Remote Similarity	NPD5110	Phase 2
0.6748	Remote Similarity	NPD5698	Clinical (unspecified phase)

Structure

CID198129 OpenBabel06191715582D 40 43 0 0 1 0 0 0 0 0999 V2000 8.0279 -1.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5192 0.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5608 -2.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7536 -1.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4029 -3.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 3.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8062 2.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3729 2.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9088 2.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1526 -0.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6729 1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 -1.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5617 -0.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3945 -0.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -1.9265 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8708 -1.2508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4556 -3.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 0.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5639 -1.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 2.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9088 -1.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2395 0.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5639 -0.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2395 -1.9265 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8708 -0.2953 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2395 2.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9088 -0.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7618 1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 0.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5117 -0.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0899 -4.4502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3870 -1.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6729 2.8630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7618 2.8630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8506 1.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5461 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 2.8739 -2.8093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7536 0.0704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 14 1 0 0 0 0 5 17 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 14 2 0 0 0 0 11 18 2 0 0 0 0 11 20 1 0 0 0 0 12 19 2 0 0 0 0 12 21 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 30 1 0 0 0 0 15 3 1 1 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 16 4 1 1 0 0 0 16 25 1 0 0 0 0 17 31 2 0 0 0 0 17 39 1 0 0 0 0 18 22 1 0 0 0 0 18 25 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 26 2 0 0 0 0 20 33 1 0 0 0 0 21 27 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 28 2 0 0 0 0 23 29 2 0 0 0 0 24 39 1 1 0 0 0 25 40 1 6 0 0 0 26 28 1 0 0 0 0 26 34 1 0 0 0 0 27 29 1 0 0 0 0 27 38 1 0 0 0 0 28 35 1 0 0 0 0 29 36 1 0 0 0 0 30 32 2 0 0 0 0 30 40 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10099233
ChEMBL	CHEMBL488100
ZINC

Physicochemical Properties

Molecular Weight:	556.23
ALogP:	0.8375
MLogP:	3.66
XLogP:	3.634
# Rotatable Bonds:	18
Polar Surface Area:	107.98
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	40

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