NPASS Natural Product

Natural Product: NPC304187

Natural Product ID:	NPC304187
Common Name:	Barettin
IUPAC Name:	2-[3-[(2S,5Z)-5-[(6-bromo-1H-indol-3-yl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine
Synonyms:	Barettin
Molecular Formula:	C17H19BrN6O2
Standard InCHIKey:	YYFNNPXWRXQUPR-JVXNRYDGSA-N
Standard InCHI:	InChI=1S/C17H19BrN6O2/c18-10-3-4-11-9(8-22-13(11)7-10)6-14-16(26)23-12(15(25)24-14)2-1-5-21-17(19)20/h3-4,6-8,12,22H,1-2,5H2,(H,23,26)(H,24,25)(H4,19,20,21)/b14-6-/t12-/m0/s1
Canonical SMILES:	NC(=N)NCCC[C@@H]1N=C(O)/C(=C/c2c[nH]c3c2ccc(c3)Br)/N=C1O
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
NPO5772	Geodia barretti	Species	Geodiidae	Eukaryota				PMID[18271554]

Biological Activity

Activity Type	# Activity
EC50	2
Ki	9
Others	3

Activity Type	# Activity
Individual Protein	9
Organism	2
Others	1
Tissue	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT4011	Individual Protein	Serotonin 4 (5-HT4) receptor	Homo sapiens	Ki	=	1910	nM	15013012
NPT292	Individual Protein	Serotonin 2c (5-HT2c) receptor	Homo sapiens	Ki	=	340	nM	12662101
NPT425	Individual Protein	Serotonin 3a (5-HT3a) receptor	Homo sapiens	Ki	>	10000	nM	12662101
NPT974	Individual Protein	Serotonin 1d (5-HT1d) receptor	Homo sapiens	Ki	>	10000	nM	12662101
NPT290	Individual Protein	Serotonin 2a (5-HT2a) receptor	Homo sapiens	Ki	=	1930	nM	12662101
NPT92	Individual Protein	Serotonin 1a (5-HT1a) receptor	Homo sapiens	Ki	>	10000	nM	12662101
NPT548	Tissue	Ileum	Cavia porcellus	Inhibition	=	62	%	Open TG-GATES in vivo data: Hematology
NPT1784	Individual Protein	Serotonin 5a (5-HT5a) receptor	Homo sapiens	Ki	>	10000	nM	15161186
NPT548	Tissue	Ileum	Cavia porcellus	Activity	=	0	%	11473436
NPT1785	Individual Protein	Serotonin 7 (5-HT7) receptor	Homo sapiens	Ki	>	10000	nM	25856683
NPT294	Individual Protein	Serotonin 6 (5-HT6) receptor	Homo sapiens	Ki	>	10000	nM	25856683
NPT5137	Organism	Balanus improvisus	Balanus improvisus	EC50	=	900	nM	19453174
NPT2	Others	Unspecified		Ratio Ki	=	5.68		18491867
NPT5137	Organism	Balanus improvisus	Balanus improvisus	EC50	=	900	nM	11325248

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 NPC304187 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	436
0.1-0.2	4836
0.2-0.3	15054
0.3-0.4	6300
0.4-0.5	1900
0.5-0.6	1230
0.6-0.7	809
0.7-0.8	287
0.8-0.85	33
0.85-0.9	1
0.9-0.95	0
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC477166
0.9653	High Similarity	NPC477167
0.9653	High Similarity	NPC473342
0.8824	High Similarity	NPC17751
0.8492	Intermediate Similarity	NPC307191
0.8457	Intermediate Similarity	NPC106771
0.8457	Intermediate Similarity	NPC23420
0.8457	Intermediate Similarity	NPC205254
0.8457	Intermediate Similarity	NPC303820
0.8418	Intermediate Similarity	NPC280297
0.8413	Intermediate Similarity	NPC94211
0.8413	Intermediate Similarity	NPC475935
0.8413	Intermediate Similarity	NPC52909
0.8391	Intermediate Similarity	NPC280864
0.8359	Intermediate Similarity	NPC128084
0.8343	Intermediate Similarity	NPC49954
0.8343	Intermediate Similarity	NPC474561
0.8333	Intermediate Similarity	NPC247987
0.8324	Intermediate Similarity	NPC279918
0.8297	Intermediate Similarity	NPC108011
0.8295	Intermediate Similarity	NPC63751
0.8276	Intermediate Similarity	NPC282231
0.8246	Intermediate Similarity	NPC141926
0.8191	Intermediate Similarity	NPC477114
0.8136	Intermediate Similarity	NPC160105
0.8136	Intermediate Similarity	NPC49217
0.8136	Intermediate Similarity	NPC54988
0.8125	Intermediate Similarity	NPC194640
0.8122	Intermediate Similarity	NPC59269
0.8081	Intermediate Similarity	NPC207020
0.8059	Intermediate Similarity	NPC143872
0.8056	Intermediate Similarity	NPC477611
0.8042	Intermediate Similarity	NPC188821
0.8042	Intermediate Similarity	NPC474180
0.8023	Intermediate Similarity	NPC24678
0.8023	Intermediate Similarity	NPC105818
0.8	Intermediate Similarity	NPC159856
0.7978	Intermediate Similarity	NPC233050
0.7978	Intermediate Similarity	NPC276540
0.797	Intermediate Similarity	NPC475736
0.7969	Intermediate Similarity	NPC474389
0.7967	Intermediate Similarity	NPC474958
0.7956	Intermediate Similarity	NPC314603
0.7956	Intermediate Similarity	NPC64055
0.7933	Intermediate Similarity	NPC109447
0.7931	Intermediate Similarity	NPC232798
0.7931	Intermediate Similarity	NPC469786
0.7931	Intermediate Similarity	NPC73952
0.7931	Intermediate Similarity	NPC469763
0.7931	Intermediate Similarity	NPC259644
0.7931	Intermediate Similarity	NPC469765
0.7931	Intermediate Similarity	NPC25008
0.7931	Intermediate Similarity	NPC469760
0.7923	Intermediate Similarity	NPC248454
0.7898	Intermediate Similarity	NPC469762
0.7895	Intermediate Similarity	NPC314372
0.7892	Intermediate Similarity	NPC243381
0.7892	Intermediate Similarity	NPC275292
0.7886	Intermediate Similarity	NPC70922
0.7886	Intermediate Similarity	NPC80597
0.7886	Intermediate Similarity	NPC75540
0.7886	Intermediate Similarity	NPC212376
0.7886	Intermediate Similarity	NPC211572
0.7877	Intermediate Similarity	NPC274229
0.7861	Intermediate Similarity	NPC2272
0.7861	Intermediate Similarity	NPC37548
0.7861	Intermediate Similarity	NPC477610
0.7853	Intermediate Similarity	NPC135141
0.7853	Intermediate Similarity	NPC92796
0.7841	Intermediate Similarity	NPC469785
0.7839	Intermediate Similarity	NPC80596
0.7824	Intermediate Similarity	NPC262898
0.7821	Intermediate Similarity	NPC149265
0.7809	Intermediate Similarity	NPC131718
0.7802	Intermediate Similarity	NPC470498
0.7802	Intermediate Similarity	NPC82331
0.7799	Intermediate Similarity	NPC156003
0.7784	Intermediate Similarity	NPC34844
0.7778	Intermediate Similarity	NPC190296
0.7772	Intermediate Similarity	NPC222018
0.7772	Intermediate Similarity	NPC242209
0.7772	Intermediate Similarity	NPC179701
0.7766	Intermediate Similarity	NPC15102
0.7765	Intermediate Similarity	NPC470203
0.776	Intermediate Similarity	NPC288074
0.7754	Intermediate Similarity	NPC163055
0.774	Intermediate Similarity	NPC285469
0.7722	Intermediate Similarity	NPC311276
0.7718	Intermediate Similarity	NPC474195
0.7709	Intermediate Similarity	NPC470204
0.7707	Intermediate Similarity	NPC477609
0.7692	Intermediate Similarity	NPC471536
0.7688	Intermediate Similarity	NPC176199
0.7688	Intermediate Similarity	NPC215795
0.7684	Intermediate Similarity	NPC38736
0.7684	Intermediate Similarity	NPC470507
0.7684	Intermediate Similarity	NPC17059
0.7668	Intermediate Similarity	NPC88315
0.7657	Intermediate Similarity	NPC187951
0.7656	Intermediate Similarity	NPC474196
0.7654	Intermediate Similarity	NPC230869
0.7653	Intermediate Similarity	NPC474318
0.7653	Intermediate Similarity	NPC475914
0.7653	Intermediate Similarity	NPC268744
0.7653	Intermediate Similarity	NPC153123
0.7653	Intermediate Similarity	NPC201266
0.7653	Intermediate Similarity	NPC220797
0.765	Intermediate Similarity	NPC194411
0.7644	Intermediate Similarity	NPC316069
0.7634	Intermediate Similarity	NPC68354
0.763	Intermediate Similarity	NPC242556
0.7624	Intermediate Similarity	NPC40779
0.7624	Intermediate Similarity	NPC102423
0.7622	Intermediate Similarity	NPC110500
0.7622	Intermediate Similarity	NPC149155
0.7622	Intermediate Similarity	NPC203468
0.7619	Intermediate Similarity	NPC228835
0.7614	Intermediate Similarity	NPC269203
0.7614	Intermediate Similarity	NPC166209
0.7614	Intermediate Similarity	NPC77241
0.7614	Intermediate Similarity	NPC13456
0.7611	Intermediate Similarity	NPC122141
0.7606	Intermediate Similarity	NPC233936
0.7588	Intermediate Similarity	NPC125746
0.7586	Intermediate Similarity	NPC204141
0.7581	Intermediate Similarity	NPC267885
0.7581	Intermediate Similarity	NPC121903
0.7569	Intermediate Similarity	NPC16667
0.7558	Intermediate Similarity	NPC469768
0.7558	Intermediate Similarity	NPC469779
0.7558	Intermediate Similarity	NPC469784
0.7558	Intermediate Similarity	NPC469780
0.7558	Intermediate Similarity	NPC469761
0.7558	Intermediate Similarity	NPC469783
0.7558	Intermediate Similarity	NPC469767
0.7552	Intermediate Similarity	NPC321708
0.755	Intermediate Similarity	NPC473376
0.7542	Intermediate Similarity	NPC141353
0.7529	Intermediate Similarity	NPC96102
0.7527	Intermediate Similarity	NPC275305
0.7527	Intermediate Similarity	NPC37423
0.7526	Intermediate Similarity	NPC165495
0.7514	Intermediate Similarity	NPC469766
0.75	Intermediate Similarity	NPC283219
0.75	Intermediate Similarity	NPC11126
0.75	Intermediate Similarity	NPC471957
0.75	Intermediate Similarity	NPC73767
0.75	Intermediate Similarity	NPC201700
0.75	Intermediate Similarity	NPC248041
0.75	Intermediate Similarity	NPC78020
0.75	Intermediate Similarity	NPC126709
0.7489	Intermediate Similarity	NPC201831
0.7489	Intermediate Similarity	NPC17487
0.7486	Intermediate Similarity	NPC207726
0.7485	Intermediate Similarity	NPC84911
0.7485	Intermediate Similarity	NPC105127
0.7475	Intermediate Similarity	NPC477004
0.7473	Intermediate Similarity	NPC313791
0.7463	Intermediate Similarity	NPC470505
0.7461	Intermediate Similarity	NPC213629
0.7458	Intermediate Similarity	NPC124005
0.7455	Intermediate Similarity	NPC477109
0.7455	Intermediate Similarity	NPC477108
0.7455	Intermediate Similarity	NPC477107
0.745	Intermediate Similarity	NPC473761
0.7448	Intermediate Similarity	NPC94752
0.7448	Intermediate Similarity	NPC235684
0.7436	Intermediate Similarity	NPC99666
0.7435	Intermediate Similarity	NPC110158
0.7432	Intermediate Similarity	NPC162268
0.7427	Intermediate Similarity	NPC29886
0.7427	Intermediate Similarity	NPC261195
0.7423	Intermediate Similarity	NPC231536
0.7409	Intermediate Similarity	NPC317030
0.7399	Intermediate Similarity	NPC110126
0.7396	Intermediate Similarity	NPC314002
0.7396	Intermediate Similarity	NPC280290
0.7389	Intermediate Similarity	NPC471458
0.7385	Intermediate Similarity	NPC243716
0.7383	Intermediate Similarity	NPC477607
0.7383	Intermediate Similarity	NPC477608
0.7382	Intermediate Similarity	NPC220765
0.738	Intermediate Similarity	NPC34508
0.7379	Intermediate Similarity	NPC470702
0.7379	Intermediate Similarity	NPC473218
0.7377	Intermediate Similarity	NPC225018
0.7374	Intermediate Similarity	NPC216713
0.7368	Intermediate Similarity	NPC16659
0.7366	Intermediate Similarity	NPC280548
0.7366	Intermediate Similarity	NPC97343
0.7363	Intermediate Similarity	NPC67056
0.7363	Intermediate Similarity	NPC206819
0.7363	Intermediate Similarity	NPC318065
0.736	Intermediate Similarity	NPC133366
0.7358	Intermediate Similarity	NPC474707
0.7358	Intermediate Similarity	NPC171171
0.7356	Intermediate Similarity	NPC279081
0.7354	Intermediate Similarity	NPC145885
0.7354	Intermediate Similarity	NPC240088
0.7354	Intermediate Similarity	NPC14113

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC304187 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	237
0.1-0.2	646
0.2-0.3	1159
0.3-0.4	1898
0.4-0.5	2462
0.5-0.6	1821
0.6-0.7	832
0.7-0.8	105
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8045	Intermediate Similarity	NPD4184	Clinical (unspecified phase)
0.7935	Intermediate Similarity	NPD6595	Phase 3
0.7814	Intermediate Similarity	NPD4128	Approved
0.7814	Intermediate Similarity	NPD5065	Approved
0.779	Intermediate Similarity	NPD5069	Clinical (unspecified phase)
0.773	Intermediate Similarity	NPD6203	Clinical (unspecified phase)
0.7688	Intermediate Similarity	NPD4079	Approved
0.7688	Intermediate Similarity	NPD8386	Phase 2
0.7688	Intermediate Similarity	NPD4076	Approved
0.7657	Intermediate Similarity	NPD4374	Clinical (unspecified phase)
0.7634	Intermediate Similarity	NPD3505	Approved
0.7634	Intermediate Similarity	NPD3506	Approved
0.7632	Intermediate Similarity	NPD706	Phase 1
0.7622	Intermediate Similarity	NPD482	Approved
0.7602	Intermediate Similarity	NPD786	Approved
0.7592	Intermediate Similarity	NPD8431	Approved
0.7579	Intermediate Similarity	NPD6610	Clinical (unspecified phase)
0.7566	Intermediate Similarity	NPD2095	Phase 2
0.7566	Intermediate Similarity	NPD2094	Phase 2
0.7566	Intermediate Similarity	NPD2092	Phase 2
0.7566	Intermediate Similarity	NPD5728	Clinical (unspecified phase)
0.7562	Intermediate Similarity	NPD8493	Clinical (unspecified phase)
0.7557	Intermediate Similarity	NPD3100	Discontinued
0.7552	Intermediate Similarity	NPD8110	Clinical (unspecified phase)
0.7551	Intermediate Similarity	NPD7948	Phase 1
0.754	Intermediate Similarity	NPD4181	Approved
0.7529	Intermediate Similarity	NPD198	Clinical (unspecified phase)
0.7526	Intermediate Similarity	NPD2096	Phase 2
0.7526	Intermediate Similarity	NPD2091	Phase 2
0.7514	Intermediate Similarity	NPD4462	Approved
0.7514	Intermediate Similarity	NPD1722	Approved
0.7514	Intermediate Similarity	NPD4463	Approved
0.7487	Intermediate Similarity	NPD5575	Clinical (unspecified phase)
0.7487	Intermediate Similarity	NPD749	Clinical (unspecified phase)
0.7473	Intermediate Similarity	NPD8026	Phase 1
0.7451	Intermediate Similarity	NPD7809	Clinical (unspecified phase)
0.7447	Intermediate Similarity	NPD2144	Approved
0.7433	Intermediate Similarity	NPD2928	Phase 2
0.7409	Intermediate Similarity	NPD3486	Clinical (unspecified phase)
0.7379	Intermediate Similarity	NPD8458	Clinical (unspecified phase)
0.7366	Intermediate Similarity	NPD1325	Approved
0.7366	Intermediate Similarity	NPD1326	Approved
0.7347	Intermediate Similarity	NPD4615	Phase 2
0.7343	Intermediate Similarity	NPD8488	Clinical (unspecified phase)
0.733	Intermediate Similarity	NPD3038	Discontinued
0.7324	Intermediate Similarity	NPD4890	Phase 2
0.732	Intermediate Similarity	NPD3961	Discontinued
0.73	Intermediate Similarity	NPD3814	Phase 1
0.7287	Intermediate Similarity	NPD750	Phase 2
0.7273	Intermediate Similarity	NPD4999	Phase 3
0.7273	Intermediate Similarity	NPD4998	Phase 3
0.7263	Intermediate Similarity	NPD1183	Approved
0.7225	Intermediate Similarity	NPD7970	Approved
0.7225	Intermediate Similarity	NPD7971	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD2172	Phase 1
0.7219	Intermediate Similarity	NPD4640	Approved
0.7219	Intermediate Similarity	NPD4639	Approved
0.7219	Intermediate Similarity	NPD4638	Approved
0.7211	Intermediate Similarity	NPD2367	Phase 2
0.7211	Intermediate Similarity	NPD4075	Phase 2
0.7206	Intermediate Similarity	NPD5901	Discontinued
0.72	Intermediate Similarity	NPD2068	Approved
0.72	Intermediate Similarity	NPD2070	Approved
0.72	Intermediate Similarity	NPD2071	Approved
0.72	Intermediate Similarity	NPD2069	Approved
0.7184	Intermediate Similarity	NPD7947	Clinical (unspecified phase)
0.7172	Intermediate Similarity	NPD3404	Approved
0.7163	Intermediate Similarity	NPD8013	Clinical (unspecified phase)
0.7157	Intermediate Similarity	NPD3870	Clinical (unspecified phase)
0.7157	Intermediate Similarity	NPD3871	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD2837	Discontinued
0.7129	Intermediate Similarity	NPD7621	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD3014	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD3013	Phase 3
0.7114	Intermediate Similarity	NPD3830	Phase 1
0.7114	Intermediate Similarity	NPD6664	Approved
0.7113	Intermediate Similarity	NPD2391	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD8073	Approved
0.7101	Intermediate Similarity	NPD2187	Approved
0.7101	Intermediate Similarity	NPD2189	Approved
0.7098	Intermediate Similarity	NPD8464	Clinical (unspecified phase)
0.7094	Intermediate Similarity	NPD484	Approved
0.7074	Intermediate Similarity	NPD5611	Phase 2
0.7073	Intermediate Similarity	NPD8072	Approved
0.7071	Intermediate Similarity	NPD5117	Phase 2
0.7062	Intermediate Similarity	NPD8112	Clinical (unspecified phase)
0.7062	Intermediate Similarity	NPD1895	Discontinued
0.7059	Intermediate Similarity	NPD3323	Discontinued
0.7053	Intermediate Similarity	NPD8410	Clinical (unspecified phase)
0.705	Intermediate Similarity	NPD1038	Approved
0.705	Intermediate Similarity	NPD1304	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD7594	Clinical (unspecified phase)
0.7043	Intermediate Similarity	NPD1403	Approved
0.7043	Intermediate Similarity	NPD1404	Approved
0.7037	Intermediate Similarity	NPD2185	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD2641	Approved
0.7037	Intermediate Similarity	NPD2640	Approved
0.7019	Intermediate Similarity	NPD4612	Discontinued
0.7015	Intermediate Similarity	NPD7619	Phase 3
0.7015	Intermediate Similarity	NPD7618	Phase 3
0.7014	Intermediate Similarity	NPD8094	Discontinued
0.7005	Intermediate Similarity	NPD7957	Phase 1
0.7005	Intermediate Similarity	NPD7958	Clinical (unspecified phase)
0.7005	Intermediate Similarity	NPD4862	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD7470	Discontinued
0.7	Intermediate Similarity	NPD2127	Suspended
0.6995	Remote Similarity	NPD8406	Clinical (unspecified phase)
0.6986	Remote Similarity	NPD6545	Clinical (unspecified phase)
0.6984	Remote Similarity	NPD2642	Approved
0.6984	Remote Similarity	NPD2639	Approved
0.6983	Remote Similarity	NPD2007	Clinical (unspecified phase)
0.698	Remote Similarity	NPD7818	Clinical (unspecified phase)
0.6976	Remote Similarity	NPD7903	Clinical (unspecified phase)
0.6974	Remote Similarity	NPD1708	Approved
0.6974	Remote Similarity	NPD1707	Approved
0.6974	Remote Similarity	NPD4649	Clinical (unspecified phase)
0.6973	Remote Similarity	NPD2150	Discontinued
0.697	Remote Similarity	NPD6141	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD5138	Approved
0.6968	Remote Similarity	NPD5140	Approved
0.6965	Remote Similarity	NPD802	Phase 2
0.6963	Remote Similarity	NPD5934	Clinical (unspecified phase)
0.6963	Remote Similarity	NPD6827	Clinical (unspecified phase)
0.6963	Remote Similarity	NPD6828	Phase 2
0.6957	Remote Similarity	NPD8272	Phase 2
0.6954	Remote Similarity	NPD1994	Approved
0.6954	Remote Similarity	NPD1993	Approved
0.6954	Remote Similarity	NPD1995	Approved
0.6948	Remote Similarity	NPD5612	Discontinued
0.6944	Remote Similarity	NPD3813	Approved
0.6943	Remote Similarity	NPD6375	Clinical (unspecified phase)
0.6941	Remote Similarity	NPD6164	Phase 2
0.6941	Remote Similarity	NPD6165	Phase 2
0.6939	Remote Similarity	NPD1332	Clinical (unspecified phase)
0.6931	Remote Similarity	NPD5744	Clinical (unspecified phase)
0.6927	Remote Similarity	NPD1592	Phase 3
0.6927	Remote Similarity	NPD966	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD4703	Approved
0.6923	Remote Similarity	NPD4702	Approved
0.6919	Remote Similarity	NPD6217	Discontinued
0.6907	Remote Similarity	NPD1272	Clinical (unspecified phase)
0.6893	Remote Similarity	NPD4511	Phase 1
0.6893	Remote Similarity	NPD1262	Discovery
0.689	Remote Similarity	NPD6838	Clinical (unspecified phase)
0.6887	Remote Similarity	NPD8093	Discontinued
0.6884	Remote Similarity	NPD8405	Clinical (unspecified phase)
0.6881	Remote Similarity	NPD5428	Discontinued
0.6875	Remote Similarity	NPD3609	Approved
0.6875	Remote Similarity	NPD3610	Approved
0.6872	Remote Similarity	NPD7825	Clinical (unspecified phase)
0.6872	Remote Similarity	NPD3943	Clinical (unspecified phase)
0.6859	Remote Similarity	NPD4779	Clinical (unspecified phase)
0.6859	Remote Similarity	NPD7287	Clinical (unspecified phase)
0.6859	Remote Similarity	NPD2390	Clinical (unspecified phase)
0.6856	Remote Similarity	NPD5100	Phase 3
0.6854	Remote Similarity	NPD4341	Clinical (unspecified phase)
0.6854	Remote Similarity	NPD2323	Clinical (unspecified phase)
0.6837	Remote Similarity	NPD5409	Clinical (unspecified phase)
0.6837	Remote Similarity	NPD6277	Clinical (unspecified phase)
0.6834	Remote Similarity	NPD2872	Phase 2
0.6831	Remote Similarity	NPD1661	Suspended
0.6828	Remote Similarity	NPD3405	Phase 3
0.6825	Remote Similarity	NPD1853	Clinical (unspecified phase)
0.6823	Remote Similarity	NPD2875	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD3607	Clinical (unspecified phase)
0.6816	Remote Similarity	NPD5145	Clinical (unspecified phase)
0.6814	Remote Similarity	NPD2960	Clinical (unspecified phase)
0.6809	Remote Similarity	NPD5255	Approved
0.6806	Remote Similarity	NPD1248	Discontinued
0.6796	Remote Similarity	NPD4047	Discontinued
0.6796	Remote Similarity	NPD4637	Clinical (unspecified phase)
0.6794	Remote Similarity	NPD5426	Phase 3
0.6792	Remote Similarity	NPD7998	Clinical (unspecified phase)
0.6791	Remote Similarity	NPD2748	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD3341	Clinical (unspecified phase)
0.6782	Remote Similarity	NPD6180	Clinical (unspecified phase)
0.6782	Remote Similarity	NPD1235	Phase 3
0.6776	Remote Similarity	NPD7469	Discontinued
0.6771	Remote Similarity	NPD5021	Discontinued
0.6768	Remote Similarity	NPD5105	Approved
0.6768	Remote Similarity	NPD5106	Approved
0.6765	Remote Similarity	NPD3810	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD8113	Phase 2
0.6763	Remote Similarity	NPD991	Phase 2
0.6763	Remote Similarity	NPD992	Clinical (unspecified phase)
0.6762	Remote Similarity	NPD4023	Clinical (unspecified phase)
0.6758	Remote Similarity	NPD5254	Discontinued
0.6754	Remote Similarity	NPD2720	Phase 1
0.6754	Remote Similarity	NPD2719	Clinical (unspecified phase)
0.6754	Remote Similarity	NPD4550	Clinical (unspecified phase)
0.6751	Remote Similarity	NPD6452	Discontinued
0.6733	Remote Similarity	NPD1043	Phase 3
0.6732	Remote Similarity	NPD6449	Clinical (unspecified phase)
0.6732	Remote Similarity	NPD6278	Clinical (unspecified phase)
0.6729	Remote Similarity	NPD3330	Phase 1
0.6717	Remote Similarity	NPD4891	Phase 2
0.6716	Remote Similarity	NPD3002	Clinical (unspecified phase)
0.6716	Remote Similarity	NPD5590	Clinical (unspecified phase)
0.6716	Remote Similarity	NPD3485	Clinical (unspecified phase)
0.6714	Remote Similarity	NPD8321	Discontinued

Structure

NPC304187 OpenBabel07101718282D 26 28 0 0 1 0 0 0 0 0999 V2000 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6648 1.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6867 1.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0249 -0.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3339 0.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0468 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3121 1.0305 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 -1.2024 0.0000 N 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 1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 21 1 0 0 0 0 6 9 1 0 0 0 0 6 14 2 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 12 2 1 6 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 24 2 0 0 0 0 15 25 1 0 0 0 0 16 23 2 0 0 0 0 16 26 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11177588
ChEMBL	CHEMBL255898
ZINC

Physicochemical Properties

Molecular Weight:	418.08
ALogP:	-0.8648
MLogP:	2.34
XLogP:	2.254
# Rotatable Bonds:	10
Polar Surface Area:	142.87
# H-Bond Aceptor:	8
# H-Bond Donor:	6
# Rings:	3
# Heavy Atoms:	26

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