NPASS Natural Product

Natural Product: NPC129885

Natural Product ID:	NPC129885
Common Name:	Methyl N'-[3-Bromo-2-(2,3-Dibromo-4,5-Dihydroxybenzyl)-4,5-Dihydroxybenzyl]-Gamma-Ureidobutyrate
IUPAC Name:	methyl 4-[[3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl]methylcarbamoylamino]butanoate
Synonyms:
Molecular Formula:	C20H21Br3N2O7
Standard InCHIKey:	MEVCZGFMVBBZMZ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C20H21Br3N2O7/c1-32-14(28)3-2-4-24-20(31)25-8-10-7-13(27)18(29)16(22)11(10)5-9-6-12(26)19(30)17(23)15(9)21/h6-7,26-27,29-30H,2-5,8H2,1H3,(H2,24,25,31)
Canonical SMILES:	COC(=O)CCCN=C(NCc1cc(O)c(c(c1Cc1cc(O)c(c(c1Br)Br)O)Br)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO14137	Rhodomela confervoides	Species	Rhodomelaceae	Eukaryota				PMID[16499317]

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	>	10	ug/ml	18579387
NPT547	Cell Line	BGC-823	Homo sapiens	IC50	>	10	ug/ml	19147348
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10	ug/ml	21658963
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	>	10	ug/ml	DrugMatrix in vitro pharmacology data
NPT179	Cell Line	A2780	Homo sapiens	IC50	>	10	ug/ml	DrugMatrix in vitro pharmacology data

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 NPC129885 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	181
0.1-0.2	1131
0.2-0.3	5313
0.3-0.4	8206
0.4-0.5	10141
0.5-0.6	5475
0.6-0.7	427
0.7-0.8	11
0.8-0.85	1
0.85-0.9	0
0.9-0.95	3
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.939	High Similarity	NPC191557
0.9298	High Similarity	NPC249113
0.9162	High Similarity	NPC288747
0.8207	Intermediate Similarity	NPC473941
0.7609	Intermediate Similarity	NPC475120
0.7486	Intermediate Similarity	NPC475688
0.7175	Intermediate Similarity	NPC226514
0.7168	Intermediate Similarity	NPC89341
0.716	Intermediate Similarity	NPC163560
0.7151	Intermediate Similarity	NPC160932
0.7091	Intermediate Similarity	NPC220311
0.7088	Intermediate Similarity	NPC474535
0.7052	Intermediate Similarity	NPC323123
0.7049	Intermediate Similarity	NPC475697
0.7035	Intermediate Similarity	NPC224663
0.6994	Remote Similarity	NPC170170
0.6994	Remote Similarity	NPC211468
0.6994	Remote Similarity	NPC219233
0.6959	Remote Similarity	NPC471328
0.6949	Remote Similarity	NPC109346
0.6923	Remote Similarity	NPC474614
0.6886	Remote Similarity	NPC318965
0.6842	Remote Similarity	NPC300020
0.6842	Remote Similarity	NPC302171
0.6842	Remote Similarity	NPC33338
0.6813	Remote Similarity	NPC76213
0.6813	Remote Similarity	NPC277669
0.6805	Remote Similarity	NPC13004
0.6768	Remote Similarity	NPC38483
0.6763	Remote Similarity	NPC244890
0.6739	Remote Similarity	NPC2295
0.6739	Remote Similarity	NPC477564
0.6726	Remote Similarity	NPC137117
0.6724	Remote Similarity	NPC245386
0.6705	Remote Similarity	NPC156356
0.6703	Remote Similarity	NPC207824
0.6703	Remote Similarity	NPC60538
0.6686	Remote Similarity	NPC473724
0.6686	Remote Similarity	NPC142776
0.6667	Remote Similarity	NPC150929
0.6648	Remote Similarity	NPC135538
0.6648	Remote Similarity	NPC147390
0.6648	Remote Similarity	NPC476571
0.6648	Remote Similarity	NPC428
0.6648	Remote Similarity	NPC24233
0.6648	Remote Similarity	NPC246587
0.6632	Remote Similarity	NPC4138
0.6632	Remote Similarity	NPC284183
0.6632	Remote Similarity	NPC121275
0.6629	Remote Similarity	NPC312155
0.6628	Remote Similarity	NPC85049
0.6611	Remote Similarity	NPC294249
0.661	Remote Similarity	NPC168680
0.6609	Remote Similarity	NPC300678
0.6593	Remote Similarity	NPC191376
0.6593	Remote Similarity	NPC321505
0.6593	Remote Similarity	NPC179825
0.6592	Remote Similarity	NPC118794
0.659	Remote Similarity	NPC226493
0.659	Remote Similarity	NPC160081
0.658	Remote Similarity	NPC109925
0.6576	Remote Similarity	NPC151895
0.6576	Remote Similarity	NPC97221
0.6576	Remote Similarity	NPC192768
0.6576	Remote Similarity	NPC220858
0.6576	Remote Similarity	NPC88249
0.6568	Remote Similarity	NPC84606
0.6556	Remote Similarity	NPC79076
0.6534	Remote Similarity	NPC6913
0.6532	Remote Similarity	NPC105702
0.6532	Remote Similarity	NPC474091
0.6522	Remote Similarity	NPC103379
0.6522	Remote Similarity	NPC477565
0.6519	Remote Similarity	NPC125852
0.6517	Remote Similarity	NPC271942
0.6509	Remote Similarity	NPC47790
0.6509	Remote Similarity	NPC219444
0.6506	Remote Similarity	NPC85276
0.6503	Remote Similarity	NPC88896
0.65	Remote Similarity	NPC96275
0.6497	Remote Similarity	NPC131204
0.6497	Remote Similarity	NPC301050
0.6489	Remote Similarity	NPC223223
0.6484	Remote Similarity	NPC185838
0.6474	Remote Similarity	NPC471306
0.6474	Remote Similarity	NPC471321
0.6474	Remote Similarity	NPC271808
0.6468	Remote Similarity	NPC246591
0.6462	Remote Similarity	NPC225130
0.6462	Remote Similarity	NPC108434
0.6462	Remote Similarity	NPC475215
0.6461	Remote Similarity	NPC197045
0.6457	Remote Similarity	NPC88667
0.6457	Remote Similarity	NPC43613
0.6457	Remote Similarity	NPC474753
0.6444	Remote Similarity	NPC474128
0.6436	Remote Similarity	NPC2413
0.6436	Remote Similarity	NPC278799
0.6436	Remote Similarity	NPC249797
0.6436	Remote Similarity	NPC276588
0.6436	Remote Similarity	NPC193949
0.6436	Remote Similarity	NPC54379
0.6436	Remote Similarity	NPC207757
0.6436	Remote Similarity	NPC5238
0.6436	Remote Similarity	NPC39701
0.6436	Remote Similarity	NPC184026
0.6436	Remote Similarity	NPC189266
0.6436	Remote Similarity	NPC110416
0.6436	Remote Similarity	NPC295691
0.6436	Remote Similarity	NPC204828
0.6436	Remote Similarity	NPC172765
0.6436	Remote Similarity	NPC127674
0.6436	Remote Similarity	NPC469817
0.6429	Remote Similarity	NPC226001
0.6425	Remote Similarity	NPC35627
0.6425	Remote Similarity	NPC81247
0.6425	Remote Similarity	NPC476573
0.6421	Remote Similarity	NPC111485
0.6413	Remote Similarity	NPC476151
0.641	Remote Similarity	NPC477562
0.641	Remote Similarity	NPC69712
0.641	Remote Similarity	NPC26240
0.6409	Remote Similarity	NPC470247
0.64	Remote Similarity	NPC475735
0.6398	Remote Similarity	NPC7398
0.6396	Remote Similarity	NPC126128
0.6396	Remote Similarity	NPC110454
0.6396	Remote Similarity	NPC298981
0.6396	Remote Similarity	NPC473462
0.6396	Remote Similarity	NPC207819
0.6383	Remote Similarity	NPC156311
0.6374	Remote Similarity	NPC184632
0.6369	Remote Similarity	NPC48202
0.6369	Remote Similarity	NPC268572
0.6364	Remote Similarity	NPC290534
0.6359	Remote Similarity	NPC66573
0.6345	Remote Similarity	NPC477020
0.6345	Remote Similarity	NPC66341
0.6345	Remote Similarity	NPC469979
0.6345	Remote Similarity	NPC192135
0.6343	Remote Similarity	NPC99280
0.6343	Remote Similarity	NPC474536
0.6343	Remote Similarity	NPC474087
0.6341	Remote Similarity	NPC65714
0.6332	Remote Similarity	NPC21885
0.6328	Remote Similarity	NPC160692
0.6328	Remote Similarity	NPC243404
0.6322	Remote Similarity	NPC16031
0.6322	Remote Similarity	NPC161593
0.6322	Remote Similarity	NPC145888
0.6316	Remote Similarity	NPC473450
0.6313	Remote Similarity	NPC199089
0.6311	Remote Similarity	NPC80514
0.631	Remote Similarity	NPC47672
0.631	Remote Similarity	NPC122009
0.6303	Remote Similarity	NPC254581
0.63	Remote Similarity	NPC301941
0.63	Remote Similarity	NPC32154
0.63	Remote Similarity	NPC74618
0.63	Remote Similarity	NPC214188
0.6296	Remote Similarity	NPC233926
0.6294	Remote Similarity	NPC476331
0.6292	Remote Similarity	NPC218530
0.629	Remote Similarity	NPC76412
0.6289	Remote Similarity	NPC276944
0.6289	Remote Similarity	NPC238530
0.6289	Remote Similarity	NPC232514
0.6287	Remote Similarity	NPC49172
0.6284	Remote Similarity	NPC470472
0.6284	Remote Similarity	NPC78530
0.6278	Remote Similarity	NPC253429
0.6277	Remote Similarity	NPC52475
0.6272	Remote Similarity	NPC117759
0.6271	Remote Similarity	NPC214869
0.6271	Remote Similarity	NPC93882
0.6271	Remote Similarity	NPC130595
0.6269	Remote Similarity	NPC312918
0.6269	Remote Similarity	NPC476574
0.6269	Remote Similarity	NPC477561
0.6269	Remote Similarity	NPC60186
0.6269	Remote Similarity	NPC155442
0.6264	Remote Similarity	NPC188163
0.6264	Remote Similarity	NPC43706
0.6264	Remote Similarity	NPC321561
0.6264	Remote Similarity	NPC328750
0.6264	Remote Similarity	NPC323775
0.6264	Remote Similarity	NPC474915
0.6264	Remote Similarity	NPC213206
0.6264	Remote Similarity	NPC236347
0.6263	Remote Similarity	NPC80129
0.6263	Remote Similarity	NPC187022
0.6257	Remote Similarity	NPC136543
0.6257	Remote Similarity	NPC235633
0.6256	Remote Similarity	NPC317272
0.6256	Remote Similarity	NPC471591
0.6256	Remote Similarity	NPC268503
0.6256	Remote Similarity	NPC256012
0.6256	Remote Similarity	NPC240841
0.6256	Remote Similarity	NPC250846
0.6256	Remote Similarity	NPC42549

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC129885 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	140
0.1-0.2	612
0.2-0.3	1029
0.3-0.4	2212
0.4-0.5	3711
0.5-0.6	1341
0.6-0.7	115
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7514	Intermediate Similarity	NPD4010	Discontinued
0.6897	Remote Similarity	NPD1632	Clinical (unspecified phase)
0.6784	Remote Similarity	NPD2028	Clinical (unspecified phase)
0.676	Remote Similarity	NPD3845	Phase 1
0.6726	Remote Similarity	NPD5310	Approved
0.6726	Remote Similarity	NPD5311	Approved
0.6686	Remote Similarity	NPD3053	Approved
0.6686	Remote Similarity	NPD3055	Approved
0.6667	Remote Similarity	NPD2422	Clinical (unspecified phase)
0.6649	Remote Similarity	NPD6687	Approved
0.6649	Remote Similarity	NPD6688	Approved
0.6534	Remote Similarity	NPD5314	Approved
0.6531	Remote Similarity	NPD6297	Approved
0.6524	Remote Similarity	NPD7495	Discontinued
0.6524	Remote Similarity	NPD5720	Discontinued
0.6514	Remote Similarity	NPD3061	Approved
0.6514	Remote Similarity	NPD3059	Approved
0.6514	Remote Similarity	NPD3062	Approved
0.651	Remote Similarity	NPD6747	Phase 1
0.6505	Remote Similarity	NPD8095	Phase 1
0.6457	Remote Similarity	NPD259	Phase 1
0.6437	Remote Similarity	NPD9718	Approved
0.6436	Remote Similarity	NPD8019	Approved
0.64	Remote Similarity	NPD6853	Approved
0.64	Remote Similarity	NPD6851	Approved
0.6389	Remote Similarity	NPD6809	Clinical (unspecified phase)
0.6384	Remote Similarity	NPD555	Phase 2
0.6374	Remote Similarity	NPD7066	Clinical (unspecified phase)
0.6373	Remote Similarity	NPD6107	Approved
0.6359	Remote Similarity	NPD2420	Approved
0.6359	Remote Similarity	NPD2421	Approved
0.6337	Remote Similarity	NPD9634	Clinical (unspecified phase)
0.6328	Remote Similarity	NPD826	Approved
0.6328	Remote Similarity	NPD825	Approved
0.6322	Remote Similarity	NPD9569	Approved
0.6277	Remote Similarity	NPD3455	Phase 2
0.6271	Remote Similarity	NPD2674	Phase 3
0.6264	Remote Similarity	NPD4664	Clinical (unspecified phase)
0.6264	Remote Similarity	NPD9619	Approved
0.6264	Remote Similarity	NPD258	Approved
0.6264	Remote Similarity	NPD257	Approved
0.6264	Remote Similarity	NPD9621	Approved
0.6264	Remote Similarity	NPD9620	Approved
0.6263	Remote Similarity	NPD7298	Approved
0.6257	Remote Similarity	NPD6030	Approved
0.6257	Remote Similarity	NPD6031	Approved
0.625	Remote Similarity	NPD9537	Phase 1
0.625	Remote Similarity	NPD9536	Phase 1
0.6237	Remote Similarity	NPD3645	Discontinued
0.623	Remote Similarity	NPD2209	Approved
0.623	Remote Similarity	NPD2211	Approved
0.623	Remote Similarity	NPD3060	Approved
0.6221	Remote Similarity	NPD2337	Clinical (unspecified phase)
0.6215	Remote Similarity	NPD598	Approved
0.6215	Remote Similarity	NPD601	Approved
0.6215	Remote Similarity	NPD597	Approved
0.6209	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.6203	Remote Similarity	NPD3647	Clinical (unspecified phase)
0.618	Remote Similarity	NPD1130	Approved
0.618	Remote Similarity	NPD1136	Approved
0.618	Remote Similarity	NPD1132	Approved
0.617	Remote Similarity	NPD7523	Phase 3
0.6167	Remote Similarity	NPD823	Approved
0.6167	Remote Similarity	NPD817	Approved
0.6167	Remote Similarity	NPD2653	Approved
0.6161	Remote Similarity	NPD6612	Phase 2
0.6154	Remote Similarity	NPD3156	Discontinued
0.615	Remote Similarity	NPD1771	Clinical (unspecified phase)
0.6147	Remote Similarity	NPD7827	Phase 1
0.6145	Remote Similarity	NPD9379	Approved
0.6145	Remote Similarity	NPD9377	Approved
0.6138	Remote Similarity	NPD1973	Approved
0.6138	Remote Similarity	NPD3686	Approved
0.6138	Remote Similarity	NPD1969	Clinical (unspecified phase)
0.6138	Remote Similarity	NPD3687	Approved
0.6138	Remote Similarity	NPD1972	Approved
0.6135	Remote Similarity	NPD5165	Clinical (unspecified phase)
0.6124	Remote Similarity	NPD1039	Discontinued
0.6124	Remote Similarity	NPD3145	Approved
0.6124	Remote Similarity	NPD3144	Approved
0.6111	Remote Similarity	NPD275	Approved
0.6111	Remote Similarity	NPD274	Approved
0.6108	Remote Similarity	NPD7280	Phase 3
0.6108	Remote Similarity	NPD7281	Phase 3
0.6105	Remote Similarity	NPD2688	Clinical (unspecified phase)
0.6091	Remote Similarity	NPD4166	Phase 2
0.6085	Remote Similarity	NPD3640	Phase 3
0.6085	Remote Similarity	NPD3639	Approved
0.6085	Remote Similarity	NPD3641	Approved
0.6082	Remote Similarity	NPD4093	Discontinued
0.6071	Remote Similarity	NPD7201	Clinical (unspecified phase)
0.6071	Remote Similarity	NPD4666	Phase 3
0.6067	Remote Similarity	NPD3136	Phase 2
0.6066	Remote Similarity	NPD9570	Approved
0.6064	Remote Similarity	NPD4584	Approved
0.6064	Remote Similarity	NPD5348	Clinical (unspecified phase)
0.6062	Remote Similarity	NPD2978	Approved
0.6062	Remote Similarity	NPD2977	Approved
0.6061	Remote Similarity	NPD4083	Discontinued
0.6059	Remote Similarity	NPD2802	Phase 3
0.6056	Remote Similarity	NPD6346	Approved
0.6054	Remote Similarity	NPD4162	Approved
0.6051	Remote Similarity	NPD7833	Phase 2
0.6051	Remote Similarity	NPD7831	Phase 2
0.6051	Remote Similarity	NPD7832	Clinical (unspecified phase)
0.6039	Remote Similarity	NPD6377	Clinical (unspecified phase)
0.6031	Remote Similarity	NPD5967	Approved
0.603	Remote Similarity	NPD2898	Approved
0.6029	Remote Similarity	NPD3337	Discontinued
0.602	Remote Similarity	NPD5709	Phase 3
0.6011	Remote Similarity	NPD6866	Clinical (unspecified phase)
0.6011	Remote Similarity	NPD6867	Clinical (unspecified phase)
0.601	Remote Similarity	NPD5525	Clinical (unspecified phase)
0.6	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6	Remote Similarity	NPD4581	Clinical (unspecified phase)
0.6	Remote Similarity	NPD7153	Discontinued
0.5989	Remote Similarity	NPD2568	Approved
0.5981	Remote Similarity	NPD5968	Phase 3
0.598	Remote Similarity	NPD5137	Approved
0.5971	Remote Similarity	NPD6967	Phase 2
0.5964	Remote Similarity	NPD3022	Approved
0.5964	Remote Similarity	NPD3021	Approved
0.5962	Remote Similarity	NPD3408	Clinical (unspecified phase)
0.5954	Remote Similarity	NPD9381	Approved
0.5954	Remote Similarity	NPD9384	Approved
0.5946	Remote Similarity	NPD3656	Approved
0.5941	Remote Similarity	NPD5313	Approved
0.5941	Remote Similarity	NPD5312	Approved
0.5938	Remote Similarity	NPD824	Approved
0.5924	Remote Similarity	NPD4413	Clinical (unspecified phase)
0.5922	Remote Similarity	NPD8054	Approved
0.5922	Remote Similarity	NPD8053	Approved
0.5922	Remote Similarity	NPD6618	Phase 2
0.5917	Remote Similarity	NPD2229	Approved
0.5917	Remote Similarity	NPD2228	Approved
0.5917	Remote Similarity	NPD2234	Approved
0.5916	Remote Similarity	NPD6662	Clinical (unspecified phase)
0.5911	Remote Similarity	NPD5557	Phase 1
0.5909	Remote Similarity	NPD9622	Approved
0.5907	Remote Similarity	NPD6875	Approved
0.5907	Remote Similarity	NPD6876	Approved
0.5904	Remote Similarity	NPD5241	Discontinued
0.5902	Remote Similarity	NPD4579	Clinical (unspecified phase)
0.5895	Remote Similarity	NPD3536	Discontinued
0.5895	Remote Similarity	NPD4123	Phase 3
0.5895	Remote Similarity	NPD4160	Clinical (unspecified phase)
0.5889	Remote Similarity	NPD5163	Phase 2
0.5882	Remote Similarity	NPD2976	Clinical (unspecified phase)
0.5882	Remote Similarity	NPD3638	Discontinued
0.5876	Remote Similarity	NPD4772	Phase 2
0.5876	Remote Similarity	NPD4773	Phase 2
0.5874	Remote Similarity	NPD5917	Clinical (unspecified phase)
0.5872	Remote Similarity	NPD9613	Approved
0.5872	Remote Similarity	NPD9616	Approved
0.5872	Remote Similarity	NPD9615	Approved
0.587	Remote Similarity	NPD6896	Approved
0.587	Remote Similarity	NPD6895	Approved
0.5869	Remote Similarity	NPD7282	Approved
0.5868	Remote Similarity	NPD1792	Phase 2
0.5867	Remote Similarity	NPD2563	Approved
0.5867	Remote Similarity	NPD2560	Approved
0.5864	Remote Similarity	NPD5261	Clinical (unspecified phase)
0.5859	Remote Similarity	NPD8303	Discontinued
0.5859	Remote Similarity	NPD6315	Phase 2
0.5855	Remote Similarity	NPD4017	Approved
0.5854	Remote Similarity	NPD7039	Approved
0.5854	Remote Similarity	NPD7038	Approved
0.5852	Remote Similarity	NPD2561	Approved
0.5852	Remote Similarity	NPD2562	Approved
0.5851	Remote Similarity	NPD1662	Clinical (unspecified phase)
0.5851	Remote Similarity	NPD3400	Discontinued
0.5849	Remote Similarity	NPD7669	Phase 3
0.5845	Remote Similarity	NPD5946	Clinical (unspecified phase)
0.5845	Remote Similarity	NPD6556	Clinical (unspecified phase)
0.5842	Remote Similarity	NPD5200	Clinical (unspecified phase)
0.5842	Remote Similarity	NPD5605	Phase 2
0.5838	Remote Similarity	NPD2226	Clinical (unspecified phase)
0.5838	Remote Similarity	NPD1169	Approved
0.5838	Remote Similarity	NPD7773	Phase 2
0.5838	Remote Similarity	NPD316	Approved
0.5833	Remote Similarity	NPD1914	Approved
0.5829	Remote Similarity	NPD1044	Clinical (unspecified phase)
0.5825	Remote Similarity	NPD7463	Clinical (unspecified phase)
0.5825	Remote Similarity	NPD1009	Approved
0.5825	Remote Similarity	NPD3936	Clinical (unspecified phase)
0.5824	Remote Similarity	NPD6407	Approved
0.5824	Remote Similarity	NPD6405	Approved
0.5822	Remote Similarity	NPD7667	Clinical (unspecified phase)
0.5819	Remote Similarity	NPD1669	Approved
0.5817	Remote Similarity	NPD5087	Clinical (unspecified phase)
0.5816	Remote Similarity	NPD6818	Clinical (unspecified phase)
0.5813	Remote Similarity	NPD3909	Discontinued
0.581	Remote Similarity	NPD2194	Approved
0.581	Remote Similarity	NPD2195	Approved
0.5808	Remote Similarity	NPD5604	Discontinued
0.5806	Remote Similarity	NPD3175	Clinical (unspecified phase)
0.5803	Remote Similarity	NPD5267	Discontinued
0.5801	Remote Similarity	NPD1223	Clinical (unspecified phase)
0.5798	Remote Similarity	NPD2458	Approved
0.5798	Remote Similarity	NPD2459	Approved

Structure

NPC129885 OpenBabel07101718272D 32 33 0 0 0 0 0 0 0 0999 V2000 5.1962 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 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 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 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 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -7.5000 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 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 N 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 6.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 14 1 0 0 0 0 4 24 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 12 19 2 0 0 0 0 12 26 1 0 0 0 0 13 18 2 0 0 0 0 13 27 1 0 0 0 0 14 28 2 0 0 0 0 14 32 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 24 2 3 0 0 0 20 25 1 0 0 0 0 20 31 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11671852
ChEMBL	CHEMBL492152
ZINC

Physicochemical Properties

Molecular Weight:	637.89
ALogP:	0.7639
MLogP:	2.34
XLogP:	3.154
# Rotatable Bonds:	19
Polar Surface Area:	151.84
# H-Bond Aceptor:	5
# H-Bond Donor:	6
# Rings:	2
# Heavy Atoms:	32

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