NPASS Natural Product

Natural Product: NPC67056

Natural Product ID:	NPC67056
Common Name:	Echinulin
IUPAC Name:	(3S,6S)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione
Synonyms:	Echinulin
Molecular Formula:	C29H39N3O2
Standard InCHIKey:	DIKMWTRJIZQJMY-CYFREDJKSA-N
Standard InCHI:	InChI=1S/C29H39N3O2/c1-9-29(7,8)26-23(16-24-28(34)30-19(6)27(33)31-24)22-15-20(12-10-17(2)3)14-21(25(22)32-26)13-11-18(4)5/h9-11,14-15,19,24,32H,1,12-13,16H2,2-8H3,(H,30,34)(H,31,33)/t19-,24-/m0/s1
Canonical SMILES:	C=CC(c1[nH]c2c(c1C[C@@H]1N=C(O)[C@@H](N=C1O)C)cc(cc2CC=C(C)C)CC=C(C)C)(C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO24419	Anvillea garcinii	Species	Asteraceae	Eukaryota		UNPD*
NPO31540	Aspergillus variecolor	Species	Aspergillaceae	Eukaryota		PMID[17896816]
NPO32843	eurotium cristatum en-220	Species	Aspergillaceae	Eukaryota		PMID[22727636]
NPO32640	eurotium rubrum ma-150	Species	Aspergillaceae	Eukaryota	Fungus Obtained from Marine Mangrove-Derived Rhizospheric Soil.	PMID[25730346]
NPO12424	Streptococcus equinus	Species	Streptococcaceae	Bacteria		UNPD*
NPO25152	Telekia speciosa	Species	Asteraceae	Eukaryota		UNPD*
NPO21269	Equisetum fluviatile	Species	Equisetaceae	Eukaryota		UNPD*
NPO14759	Hymenaea parvifolia	Species	Fabaceae	Eukaryota		UNPD*
NPO11271	Plantago subspathulata	Species	Plantaginaceae	Eukaryota		UNPD*
NPO5568	Neobulgaria pura	Species	Leotiaceae	Eukaryota		UNPD*
NPO17300	Noccaea caerulescens	Species	Brassicaceae	Eukaryota		UNPD*
NPO24570	Cladonia japonica	Species	Cladoniaceae	Eukaryota		UNPD*
NPO28574	Oroxylum indicum	Species	Bignoniaceae	Eukaryota		TM-MC*

Biological Activity

Activity Type	# Activity
IC50	2
Others	9

Activity Type	# Activity
Cell Line	1
Individual Protein	6
Organism	1
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	569000	nM	17896816
NPT2	Others	Unspecified		Inhibition	=	8.8	%	18926710
NPT270	Individual Protein	Nitric oxide synthase, inducible	Mus musculus	IC50	>	50000	nM	18926710
NPT271	Individual Protein	Delta opioid receptor	Homo sapiens	Activity	<	40	%	21667972
NPT272	Individual Protein	Kappa opioid receptor	Homo sapiens	Activity	<	40	%	21667972
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Activity	<	40	%	21667972
NPT232	Individual Protein	Cannabinoid CB1 receptor	Homo sapiens	Activity	<	40	%	21667972
NPT1287	Individual Protein	Cannabinoid CB2 receptor	Homo sapiens	Activity	<	40	%	21667972
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IZ	=	8	mm	22727636
NPT2	Others	Unspecified		Inhibition	=	12.99	%	25681711
NPT616	Cell Line	MDCK	Canis lupus familiaris	CC50	>	200000	nM	25681711

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 NPC67056 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	253
0.1-0.2	1390
0.2-0.3	9790
0.3-0.4	13712
0.4-0.5	2749
0.5-0.6	1619
0.6-0.7	926
0.7-0.8	381
0.8-0.85	42
0.85-0.9	18
0.9-0.95	5
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9795	High Similarity	NPC207726
0.9733	High Similarity	NPC470508
0.9732	High Similarity	NPC16667
0.9542	High Similarity	NPC280548
0.9463	High Similarity	NPC285469
0.9114	High Similarity	NPC472586
0.9032	High Similarity	NPC194640
0.9013	High Similarity	NPC38736
0.9	High Similarity	NPC187951
0.8931	High Similarity	NPC34508
0.8867	High Similarity	NPC129042
0.8827	High Similarity	NPC472443
0.879	High Similarity	NPC472587
0.878	High Similarity	NPC472444
0.875	High Similarity	NPC37548
0.875	High Similarity	NPC124005
0.8712	High Similarity	NPC270009
0.8704	High Similarity	NPC288785
0.8679	High Similarity	NPC474561
0.8679	High Similarity	NPC49954
0.8608	High Similarity	NPC282231
0.8606	High Similarity	NPC192270
0.859	High Similarity	NPC184476
0.8544	High Similarity	NPC279918
0.8537	High Similarity	NPC293472
0.8526	High Similarity	NPC470507
0.8509	High Similarity	NPC63751
0.8487	Intermediate Similarity	NPC242556
0.8447	Intermediate Similarity	NPC160105
0.8428	Intermediate Similarity	NPC473320
0.8412	Intermediate Similarity	NPC46413
0.8405	Intermediate Similarity	NPC6982
0.8354	Intermediate Similarity	NPC141353
0.8333	Intermediate Similarity	NPC54988
0.8304	Intermediate Similarity	NPC65215
0.8304	Intermediate Similarity	NPC173028
0.8284	Intermediate Similarity	NPC165495
0.8246	Intermediate Similarity	NPC317030
0.8246	Intermediate Similarity	NPC204565
0.8242	Intermediate Similarity	NPC314603
0.8228	Intermediate Similarity	NPC73952
0.8228	Intermediate Similarity	NPC25008
0.8228	Intermediate Similarity	NPC469765
0.8228	Intermediate Similarity	NPC259644
0.8228	Intermediate Similarity	NPC469786
0.8228	Intermediate Similarity	NPC469760
0.8228	Intermediate Similarity	NPC469763
0.8225	Intermediate Similarity	NPC19679
0.821	Intermediate Similarity	NPC271734
0.8204	Intermediate Similarity	NPC59269
0.8204	Intermediate Similarity	NPC248454
0.8193	Intermediate Similarity	NPC329688
0.8193	Intermediate Similarity	NPC189812
0.8187	Intermediate Similarity	NPC474707
0.8176	Intermediate Similarity	NPC80597
0.8176	Intermediate Similarity	NPC471458
0.8176	Intermediate Similarity	NPC70922
0.8176	Intermediate Similarity	NPC75540
0.8176	Intermediate Similarity	NPC211572
0.8176	Intermediate Similarity	NPC212376
0.8171	Intermediate Similarity	NPC201700
0.8133	Intermediate Similarity	NPC472123
0.8114	Intermediate Similarity	NPC474177
0.8075	Intermediate Similarity	NPC469762
0.8068	Intermediate Similarity	NPC133366
0.8061	Intermediate Similarity	NPC317430
0.8054	Intermediate Similarity	NPC22079
0.8012	Intermediate Similarity	NPC469785
0.8012	Intermediate Similarity	NPC163055
0.7989	Intermediate Similarity	NPC32200
0.7988	Intermediate Similarity	NPC311276
0.7978	Intermediate Similarity	NPC232130
0.7978	Intermediate Similarity	NPC229332
0.7963	Intermediate Similarity	NPC299594
0.7952	Intermediate Similarity	NPC154293
0.7941	Intermediate Similarity	NPC219336
0.7907	Intermediate Similarity	NPC139291
0.7907	Intermediate Similarity	NPC472108
0.7895	Intermediate Similarity	NPC91179
0.7882	Intermediate Similarity	NPC217372
0.7882	Intermediate Similarity	NPC183662
0.7882	Intermediate Similarity	NPC15573
0.7881	Intermediate Similarity	NPC475450
0.7881	Intermediate Similarity	NPC179365
0.7853	Intermediate Similarity	NPC129721
0.7849	Intermediate Similarity	NPC233936
0.7848	Intermediate Similarity	NPC314372
0.7836	Intermediate Similarity	NPC213468
0.7836	Intermediate Similarity	NPC72980
0.7824	Intermediate Similarity	NPC267885
0.7821	Intermediate Similarity	NPC2949
0.7816	Intermediate Similarity	NPC15102
0.7811	Intermediate Similarity	NPC97525
0.7805	Intermediate Similarity	NPC230869
0.7798	Intermediate Similarity	NPC194411
0.7791	Intermediate Similarity	NPC300688
0.7778	Intermediate Similarity	NPC151939
0.7778	Intermediate Similarity	NPC68354
0.7771	Intermediate Similarity	NPC40779
0.7765	Intermediate Similarity	NPC149155
0.7765	Intermediate Similarity	NPC110500
0.7765	Intermediate Similarity	NPC203468
0.7764	Intermediate Similarity	NPC105818
0.7764	Intermediate Similarity	NPC24678
0.7764	Intermediate Similarity	NPC33421
0.7759	Intermediate Similarity	NPC190007
0.7759	Intermediate Similarity	NPC472294
0.7751	Intermediate Similarity	NPC158129
0.7748	Intermediate Similarity	NPC473587
0.774	Intermediate Similarity	NPC314333
0.774	Intermediate Similarity	NPC95783
0.7733	Intermediate Similarity	NPC133261
0.7733	Intermediate Similarity	NPC88363
0.7733	Intermediate Similarity	NPC126709
0.7733	Intermediate Similarity	NPC248041
0.7722	Intermediate Similarity	NPC190296
0.7714	Intermediate Similarity	NPC94943
0.7697	Intermediate Similarity	NPC475428
0.7688	Intermediate Similarity	NPC198339
0.7688	Intermediate Similarity	NPC469896
0.7684	Intermediate Similarity	NPC213629
0.7682	Intermediate Similarity	NPC473762
0.7679	Intermediate Similarity	NPC109447
0.7677	Intermediate Similarity	NPC325252
0.7674	Intermediate Similarity	NPC326575
0.767	Intermediate Similarity	NPC235684
0.7661	Intermediate Similarity	NPC275305
0.7661	Intermediate Similarity	NPC37423
0.7658	Intermediate Similarity	NPC63157
0.7658	Intermediate Similarity	NPC473868
0.7654	Intermediate Similarity	NPC477167
0.7654	Intermediate Similarity	NPC473342
0.7651	Intermediate Similarity	NPC255229
0.7651	Intermediate Similarity	NPC81229
0.764	Intermediate Similarity	NPC329858
0.764	Intermediate Similarity	NPC469501
0.764	Intermediate Similarity	NPC21605
0.764	Intermediate Similarity	NPC469470
0.7633	Intermediate Similarity	NPC78020
0.763	Intermediate Similarity	NPC283219
0.7616	Intermediate Similarity	NPC134586
0.7614	Intermediate Similarity	NPC473189
0.7613	Intermediate Similarity	NPC198988
0.76	Intermediate Similarity	NPC212535
0.76	Intermediate Similarity	NPC472109
0.76	Intermediate Similarity	NPC472110
0.7598	Intermediate Similarity	NPC243716
0.7597	Intermediate Similarity	NPC473930
0.7595	Intermediate Similarity	NPC469768
0.7595	Intermediate Similarity	NPC469779
0.7595	Intermediate Similarity	NPC469761
0.7595	Intermediate Similarity	NPC59084
0.7595	Intermediate Similarity	NPC469780
0.7595	Intermediate Similarity	NPC469767
0.7595	Intermediate Similarity	NPC469784
0.7595	Intermediate Similarity	NPC469783
0.7584	Intermediate Similarity	NPC246700
0.7584	Intermediate Similarity	NPC321708
0.7584	Intermediate Similarity	NPC175474
0.7572	Intermediate Similarity	NPC145885
0.7572	Intermediate Similarity	NPC14113
0.7572	Intermediate Similarity	NPC84827
0.7572	Intermediate Similarity	NPC211997
0.7571	Intermediate Similarity	NPC94752
0.7566	Intermediate Similarity	NPC475422
0.7564	Intermediate Similarity	NPC218268
0.7557	Intermediate Similarity	NPC165201
0.7557	Intermediate Similarity	NPC228835
0.7553	Intermediate Similarity	NPC87755
0.7553	Intermediate Similarity	NPC314957
0.755	Intermediate Similarity	NPC250361
0.7547	Intermediate Similarity	NPC469766
0.7545	Intermediate Similarity	NPC131718
0.7543	Intermediate Similarity	NPC302191
0.7541	Intermediate Similarity	NPC470499
0.7541	Intermediate Similarity	NPC52557
0.7532	Intermediate Similarity	NPC88097
0.7531	Intermediate Similarity	NPC477134
0.7529	Intermediate Similarity	NPC176199
0.7529	Intermediate Similarity	NPC215795
0.7528	Intermediate Similarity	NPC17059
0.7527	Intermediate Similarity	NPC11445
0.7517	Intermediate Similarity	NPC41174
0.7516	Intermediate Similarity	NPC159856
0.7516	Intermediate Similarity	NPC470440
0.7514	Intermediate Similarity	NPC472122
0.7514	Intermediate Similarity	NPC24594
0.7514	Intermediate Similarity	NPC476319
0.7486	Intermediate Similarity	NPC34271
0.7485	Intermediate Similarity	NPC206819
0.7485	Intermediate Similarity	NPC318065
0.7473	Intermediate Similarity	NPC157828
0.7473	Intermediate Similarity	NPC195239
0.7473	Intermediate Similarity	NPC195314
0.7459	Intermediate Similarity	NPC470497
0.7456	Intermediate Similarity	NPC476118
0.7446	Intermediate Similarity	NPC306376
0.7444	Intermediate Similarity	NPC472112
0.7444	Intermediate Similarity	NPC469497
0.7444	Intermediate Similarity	NPC106833

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC67056 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	189
0.1-0.2	486
0.2-0.3	1008
0.3-0.4	1342
0.4-0.5	2907
0.5-0.6	2338
0.6-0.7	747
0.7-0.8	135
0.8-0.85	6
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8944	High Similarity	NPD8386	Phase 2
0.8571	High Similarity	NPD1326	Approved
0.8571	High Similarity	NPD1325	Approved
0.8232	Intermediate Similarity	NPD4184	Clinical (unspecified phase)
0.8214	Intermediate Similarity	NPD8464	Clinical (unspecified phase)
0.816	Intermediate Similarity	NPD5744	Clinical (unspecified phase)
0.8129	Intermediate Similarity	NPD6610	Clinical (unspecified phase)
0.8035	Intermediate Similarity	NPD8431	Approved
0.8	Intermediate Similarity	NPD6595	Phase 3
0.7988	Intermediate Similarity	NPD2144	Approved
0.7925	Intermediate Similarity	NPD3100	Discontinued
0.7875	Intermediate Similarity	NPD4463	Approved
0.7875	Intermediate Similarity	NPD4462	Approved
0.7849	Intermediate Similarity	NPD3038	Discontinued
0.7836	Intermediate Similarity	NPD4079	Approved
0.7836	Intermediate Similarity	NPD4076	Approved
0.7797	Intermediate Similarity	NPD6630	Clinical (unspecified phase)
0.7784	Intermediate Similarity	NPD8110	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD6203	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD3506	Approved
0.7778	Intermediate Similarity	NPD3505	Approved
0.7765	Intermediate Similarity	NPD482	Approved
0.7764	Intermediate Similarity	NPD2172	Phase 1
0.774	Intermediate Similarity	NPD4499	Approved
0.7719	Intermediate Similarity	NPD749	Clinical (unspecified phase)
0.7719	Intermediate Similarity	NPD6375	Clinical (unspecified phase)
0.7701	Intermediate Similarity	NPD2095	Phase 2
0.7701	Intermediate Similarity	NPD5728	Clinical (unspecified phase)
0.7701	Intermediate Similarity	NPD2094	Phase 2
0.7701	Intermediate Similarity	NPD2092	Phase 2
0.7673	Intermediate Similarity	NPD5254	Discontinued
0.7658	Intermediate Similarity	NPD1592	Phase 3
0.7657	Intermediate Similarity	NPD2091	Phase 2
0.7657	Intermediate Similarity	NPD2096	Phase 2
0.7633	Intermediate Similarity	NPD5021	Discontinued
0.7605	Intermediate Similarity	NPD972	Clinical (unspecified phase)
0.7602	Intermediate Similarity	NPD4112	Clinical (unspecified phase)
0.7595	Intermediate Similarity	NPD3943	Clinical (unspecified phase)
0.7558	Intermediate Similarity	NPD5065	Approved
0.7532	Intermediate Similarity	NPD786	Approved
0.7529	Intermediate Similarity	NPD4640	Approved
0.7529	Intermediate Similarity	NPD4639	Approved
0.7529	Intermediate Similarity	NPD2844	Phase 3
0.7529	Intermediate Similarity	NPD4638	Approved
0.75	Intermediate Similarity	NPD6476	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6158	Phase 2
0.75	Intermediate Similarity	NPD750	Phase 2
0.7487	Intermediate Similarity	NPD5901	Discontinued
0.7469	Intermediate Similarity	NPD1683	Approved
0.7457	Intermediate Similarity	NPD4128	Approved
0.7456	Intermediate Similarity	NPD5138	Approved
0.7456	Intermediate Similarity	NPD5140	Approved
0.7444	Intermediate Similarity	NPD2565	Phase 2
0.7444	Intermediate Similarity	NPD2564	Approved
0.743	Intermediate Similarity	NPD6141	Clinical (unspecified phase)
0.7423	Intermediate Similarity	NPD4703	Approved
0.7423	Intermediate Similarity	NPD4702	Approved
0.7394	Intermediate Similarity	NPD2882	Phase 1
0.7391	Intermediate Similarity	NPD7948	Phase 1
0.7378	Intermediate Similarity	NPD4374	Clinical (unspecified phase)
0.7366	Intermediate Similarity	NPD4600	Approved
0.7366	Intermediate Similarity	NPD4601	Approved
0.7342	Intermediate Similarity	NPD198	Clinical (unspecified phase)
0.7341	Intermediate Similarity	NPD5934	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD1404	Approved
0.7337	Intermediate Similarity	NPD1403	Approved
0.7333	Intermediate Similarity	NPD3961	Discontinued
0.7329	Intermediate Similarity	NPD1722	Approved
0.7326	Intermediate Similarity	NPD2185	Clinical (unspecified phase)
0.7326	Intermediate Similarity	NPD2640	Approved
0.7326	Intermediate Similarity	NPD4511	Phase 1
0.7326	Intermediate Similarity	NPD2641	Approved
0.7326	Intermediate Similarity	NPD5069	Clinical (unspecified phase)
0.7322	Intermediate Similarity	NPD5575	Clinical (unspecified phase)
0.7314	Intermediate Similarity	NPD5100	Phase 3
0.7314	Intermediate Similarity	NPD2380	Approved
0.7314	Intermediate Similarity	NPD2381	Approved
0.7314	Intermediate Similarity	NPD4075	Phase 2
0.7314	Intermediate Similarity	NPD2382	Approved
0.7312	Intermediate Similarity	NPD7621	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD5257	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD3654	Approved
0.7287	Intermediate Similarity	NPD8073	Approved
0.7284	Intermediate Similarity	NPD4637	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD2642	Approved
0.7267	Intermediate Similarity	NPD2639	Approved
0.7263	Intermediate Similarity	NPD7958	Clinical (unspecified phase)
0.7263	Intermediate Similarity	NPD7957	Phase 1
0.7249	Intermediate Similarity	NPD8072	Approved
0.7243	Intermediate Similarity	NPD6449	Clinical (unspecified phase)
0.7238	Intermediate Similarity	NPD4948	Discontinued
0.7222	Intermediate Similarity	NPD6344	Clinical (unspecified phase)
0.7215	Intermediate Similarity	NPD3385	Approved
0.7213	Intermediate Similarity	NPD5912	Clinical (unspecified phase)
0.7213	Intermediate Similarity	NPD5913	Phase 3
0.7202	Intermediate Similarity	NPD7998	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD7825	Clinical (unspecified phase)
0.7189	Intermediate Similarity	NPD3791	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD1262	Discovery
0.7188	Intermediate Similarity	NPD7947	Clinical (unspecified phase)
0.7175	Intermediate Similarity	NPD4181	Approved
0.7174	Intermediate Similarity	NPD3404	Approved
0.7173	Intermediate Similarity	NPD4862	Clinical (unspecified phase)
0.717	Intermediate Similarity	NPD4880	Discontinued
0.7159	Intermediate Similarity	NPD6492	Phase 2
0.7151	Intermediate Similarity	NPD3323	Discontinued
0.7143	Intermediate Similarity	NPD3486	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD2383	Phase 1
0.7135	Intermediate Similarity	NPD8493	Clinical (unspecified phase)
0.7128	Intermediate Similarity	NPD4118	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD3833	Phase 3
0.7126	Intermediate Similarity	NPD3835	Phase 3
0.712	Intermediate Similarity	NPD5426	Phase 3
0.712	Intermediate Similarity	NPD8272	Phase 2
0.7118	Intermediate Similarity	NPD4326	Phase 2
0.7118	Intermediate Similarity	NPD4670	Clinical (unspecified phase)
0.7118	Intermediate Similarity	NPD4671	Clinical (unspecified phase)
0.7118	Intermediate Similarity	NPD4669	Clinical (unspecified phase)
0.7112	Intermediate Similarity	NPD5003	Discontinued
0.7111	Intermediate Similarity	NPD5596	Phase 2
0.7108	Intermediate Similarity	NPD4547	Phase 3
0.7104	Intermediate Similarity	NPD6965	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD7619	Phase 3
0.7097	Intermediate Similarity	NPD7618	Phase 3
0.7097	Intermediate Similarity	NPD4602	Approved
0.7095	Intermediate Similarity	NPD6452	Discontinued
0.7076	Intermediate Similarity	NPD1554	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD3717	Discontinued
0.7072	Intermediate Similarity	NPD3607	Clinical (unspecified phase)
0.7068	Intermediate Similarity	NPD2920	Discontinued
0.7056	Intermediate Similarity	NPD4383	Clinical (unspecified phase)
0.7043	Intermediate Similarity	NPD1304	Clinical (unspecified phase)
0.7043	Intermediate Similarity	NPD1038	Approved
0.7041	Intermediate Similarity	NPD2837	Discontinued
0.7037	Intermediate Similarity	NPD3814	Phase 1
0.7017	Intermediate Similarity	NPD5105	Approved
0.7017	Intermediate Similarity	NPD5106	Approved
0.7011	Intermediate Similarity	NPD2915	Discontinued
0.7011	Intermediate Similarity	NPD1534	Approved
0.7011	Intermediate Similarity	NPD4550	Clinical (unspecified phase)
0.7005	Intermediate Similarity	NPD8488	Clinical (unspecified phase)
0.7005	Intermediate Similarity	NPD7944	Discontinued
0.7	Intermediate Similarity	NPD4500	Approved
0.7	Intermediate Similarity	NPD4501	Approved
0.6995	Remote Similarity	NPD3003	Approved
0.699	Remote Similarity	NPD7470	Discontinued
0.699	Remote Similarity	NPD8013	Clinical (unspecified phase)
0.6984	Remote Similarity	NPD3230	Clinical (unspecified phase)
0.6983	Remote Similarity	NPD6159	Phase 2
0.6983	Remote Similarity	NPD7865	Approved
0.6979	Remote Similarity	NPD4886	Phase 2
0.697	Remote Similarity	NPD8112	Clinical (unspecified phase)
0.697	Remote Similarity	NPD4047	Discontinued
0.6968	Remote Similarity	NPD7935	Phase 2
0.6968	Remote Similarity	NPD7818	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD8322	Phase 2
0.6954	Remote Similarity	NPD8458	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD7594	Clinical (unspecified phase)
0.6952	Remote Similarity	NPD802	Phase 2
0.6949	Remote Similarity	NPD3609	Approved
0.6949	Remote Similarity	NPD3610	Approved
0.6941	Remote Similarity	NPD2012	Clinical (unspecified phase)
0.6932	Remote Similarity	NPD4779	Clinical (unspecified phase)
0.6927	Remote Similarity	NPD5721	Clinical (unspecified phase)
0.6927	Remote Similarity	NPD5104	Approved
0.6923	Remote Similarity	NPD5522	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD3864	Clinical (unspecified phase)
0.6911	Remote Similarity	NPD484	Approved
0.6909	Remote Similarity	NPD5020	Approved
0.6906	Remote Similarity	NPD5473	Discontinued
0.6897	Remote Similarity	NPD8026	Phase 1
0.6895	Remote Similarity	NPD6846	Clinical (unspecified phase)
0.6889	Remote Similarity	NPD8123	Approved
0.6889	Remote Similarity	NPD8122	Approved
0.6875	Remote Similarity	NPD4554	Clinical (unspecified phase)
0.6872	Remote Similarity	NPD4736	Clinical (unspecified phase)
0.6869	Remote Similarity	NPD8093	Discontinued
0.6869	Remote Similarity	NPD3330	Phase 1
0.6867	Remote Similarity	NPD3525	Discontinued
0.686	Remote Similarity	NPD2580	Discontinued
0.686	Remote Similarity	NPD7824	Approved
0.6859	Remote Similarity	NPD8396	Approved
0.6859	Remote Similarity	NPD8395	Approved
0.6859	Remote Similarity	NPD1768	Approved
0.6856	Remote Similarity	NPD6987	Phase 1
0.6855	Remote Similarity	NPD947	Approved
0.6853	Remote Similarity	NPD7809	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD6664	Approved
0.6836	Remote Similarity	NPD5862	Discovery
0.6831	Remote Similarity	NPD4345	Clinical (unspecified phase)
0.6829	Remote Similarity	NPD7271	Approved
0.6818	Remote Similarity	NPD2720	Phase 1
0.6818	Remote Similarity	NPD2719	Clinical (unspecified phase)
0.6816	Remote Similarity	NPD8406	Clinical (unspecified phase)
0.6813	Remote Similarity	NPD5899	Approved
0.6813	Remote Similarity	NPD702	Clinical (unspecified phase)
0.6813	Remote Similarity	NPD5897	Approved
0.6813	Remote Similarity	NPD5898	Approved
0.6811	Remote Similarity	NPD6217	Discontinued
0.681	Remote Similarity	NPD1253	Approved

Structure

CID67056 OpenBabel06191715402D 34 36 0 0 1 0 0 0 0 0999 V2000 3.9811 -4.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1835 2.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9156 2.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5136 -1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6476 -3.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 -4.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 -3.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9811 -4.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0495 1.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7816 -1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1835 0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9156 -2.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0495 -0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3175 -0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5962 -2.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0495 2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6476 -2.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1835 -0.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0495 -1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3175 -1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5743 -2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2872 -1.1590 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1835 -2.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9811 -3.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4811 -4.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9563 -0.4158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9756 -3.1270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3164 1.2784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 -1.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 18 1 0 0 0 0 7 29 1 0 0 0 0 8 29 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 17 2 0 0 0 0 11 13 1 0 0 0 0 11 18 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 20 1 0 0 0 0 15 22 2 0 0 0 0 16 23 1 0 0 0 0 19 6 1 1 0 0 0 19 27 1 0 0 0 0 19 30 1 0 0 0 0 21 25 2 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 24 16 1 1 0 0 0 24 28 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 26 29 1 0 0 0 0 26 32 1 0 0 0 0 27 31 2 0 0 0 0 27 33 1 0 0 0 0 28 30 2 0 0 0 0 28 34 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	115252
ChEMBL	CHEMBL251450
ZINC

Physicochemical Properties

Molecular Weight:	461.30
ALogP:	4.5924
MLogP:	4.1
XLogP:	6.323
# Rotatable Bonds:	17
Polar Surface Area:	80.97
# H-Bond Aceptor:	5
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	34

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