NPASS Natural Product

Natural Product: NPC288305

Natural Product ID:	NPC288305
Common Name:	4-(Bis(2-Bromoethyl)Amino)Phenyl 4-Nitrobenzoate
IUPAC Name:	[4-[bis(2-bromoethyl)amino]phenyl] 4-nitrobenzoate
Synonyms:
Molecular Formula:	C17H16Br2N2O4
Standard InCHIKey:	SDAIMQSEPQFQJY-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C17H16Br2N2O4/c18-9-11-20(12-10-19)14-5-7-16(8-6-14)25-17(22)13-1-3-15(4-2-13)21(23)24/h1-8H,9-12H2
Canonical SMILES:	BrCCN(c1ccc(cc1)OC(=O)c1ccc(cc1)N(=O)=O)CCBr
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
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Ratio	=	3.5		619146

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 NPC288305 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	283
0.1-0.2	2141
0.2-0.3	8076
0.3-0.4	3768
0.4-0.5	10073
0.5-0.6	6169
0.6-0.7	374
0.7-0.8	5
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7401	Intermediate Similarity	NPC93653
0.7167	Intermediate Similarity	NPC199737
0.7088	Intermediate Similarity	NPC299582
0.7059	Intermediate Similarity	NPC319645
0.7031	Intermediate Similarity	NPC21425
0.6965	Remote Similarity	NPC207971
0.6946	Remote Similarity	NPC314098
0.6935	Remote Similarity	NPC112336
0.6935	Remote Similarity	NPC474814
0.6931	Remote Similarity	NPC268077
0.6909	Remote Similarity	NPC314278
0.6878	Remote Similarity	NPC475133
0.6824	Remote Similarity	NPC266425
0.6809	Remote Similarity	NPC73280
0.6806	Remote Similarity	NPC85613
0.6806	Remote Similarity	NPC5167
0.68	Remote Similarity	NPC71124
0.6786	Remote Similarity	NPC45389
0.6768	Remote Similarity	NPC471825
0.6766	Remote Similarity	NPC5374
0.6755	Remote Similarity	NPC471648
0.6751	Remote Similarity	NPC22476
0.6716	Remote Similarity	NPC41216
0.6702	Remote Similarity	NPC127082
0.6702	Remote Similarity	NPC471778
0.67	Remote Similarity	NPC470023
0.6684	Remote Similarity	NPC471652
0.6683	Remote Similarity	NPC475147
0.6683	Remote Similarity	NPC254957
0.6667	Remote Similarity	NPC1820
0.6667	Remote Similarity	NPC144691
0.665	Remote Similarity	NPC198401
0.6635	Remote Similarity	NPC471561
0.6634	Remote Similarity	NPC234933
0.6633	Remote Similarity	NPC473004
0.6616	Remote Similarity	NPC5630
0.6587	Remote Similarity	NPC330683
0.6587	Remote Similarity	NPC329567
0.658	Remote Similarity	NPC474815
0.657	Remote Similarity	NPC300156
0.6561	Remote Similarity	NPC470971
0.6546	Remote Similarity	NPC283810
0.6538	Remote Similarity	NPC478075
0.6538	Remote Similarity	NPC308943
0.6534	Remote Similarity	NPC242933
0.6528	Remote Similarity	NPC99724
0.6528	Remote Similarity	NPC280799
0.6522	Remote Similarity	NPC38961
0.6517	Remote Similarity	NPC308197
0.6505	Remote Similarity	NPC301163
0.6505	Remote Similarity	NPC15987
0.6502	Remote Similarity	NPC470021
0.6498	Remote Similarity	NPC148124
0.6497	Remote Similarity	NPC235194
0.6494	Remote Similarity	NPC173295
0.6493	Remote Similarity	NPC61731
0.6493	Remote Similarity	NPC186569
0.649	Remote Similarity	NPC477161
0.6488	Remote Similarity	NPC138830
0.6486	Remote Similarity	NPC63370
0.6486	Remote Similarity	NPC36836
0.6485	Remote Similarity	NPC230313
0.6485	Remote Similarity	NPC243626
0.6485	Remote Similarity	NPC226143
0.6471	Remote Similarity	NPC112937
0.6464	Remote Similarity	NPC315829
0.6462	Remote Similarity	NPC119722
0.6459	Remote Similarity	NPC198160
0.6457	Remote Similarity	NPC196708
0.6456	Remote Similarity	NPC111492
0.645	Remote Similarity	NPC470343
0.645	Remote Similarity	NPC474059
0.645	Remote Similarity	NPC472244
0.6443	Remote Similarity	NPC9475
0.6443	Remote Similarity	NPC315631
0.6442	Remote Similarity	NPC87714
0.6438	Remote Similarity	NPC115588
0.6432	Remote Similarity	NPC124658
0.6432	Remote Similarity	NPC227361
0.6429	Remote Similarity	NPC476220
0.6429	Remote Similarity	NPC46679
0.6429	Remote Similarity	NPC160113
0.6418	Remote Similarity	NPC28510
0.6409	Remote Similarity	NPC26928
0.6409	Remote Similarity	NPC17760
0.6409	Remote Similarity	NPC476436
0.6406	Remote Similarity	NPC476069
0.6402	Remote Similarity	NPC204867
0.6402	Remote Similarity	NPC55470
0.64	Remote Similarity	NPC470017
0.6398	Remote Similarity	NPC85661
0.6398	Remote Similarity	NPC171882
0.6398	Remote Similarity	NPC121510
0.6396	Remote Similarity	NPC314659
0.639	Remote Similarity	NPC100863
0.6389	Remote Similarity	NPC190945
0.6386	Remote Similarity	NPC206109
0.6386	Remote Similarity	NPC114039
0.6385	Remote Similarity	NPC127996
0.6385	Remote Similarity	NPC116178
0.6384	Remote Similarity	NPC471316
0.638	Remote Similarity	NPC248903
0.6373	Remote Similarity	NPC477258
0.6372	Remote Similarity	NPC234772
0.6368	Remote Similarity	NPC153631
0.6368	Remote Similarity	NPC70172
0.6368	Remote Similarity	NPC269449
0.6368	Remote Similarity	NPC473008
0.6359	Remote Similarity	NPC241263
0.6355	Remote Similarity	NPC203972
0.6355	Remote Similarity	NPC217903
0.6355	Remote Similarity	NPC321166
0.6354	Remote Similarity	NPC472242
0.6353	Remote Similarity	NPC205946
0.6351	Remote Similarity	NPC90185
0.6349	Remote Similarity	NPC257763
0.6348	Remote Similarity	NPC472243
0.6345	Remote Similarity	NPC327005
0.6345	Remote Similarity	NPC197335
0.6343	Remote Similarity	NPC126556
0.6339	Remote Similarity	NPC242000
0.6338	Remote Similarity	NPC471532
0.6337	Remote Similarity	NPC203628
0.6337	Remote Similarity	NPC122235
0.6335	Remote Similarity	NPC314861
0.6333	Remote Similarity	NPC45190
0.633	Remote Similarity	NPC472099
0.6321	Remote Similarity	NPC477825
0.6321	Remote Similarity	NPC471604
0.6319	Remote Similarity	NPC478039
0.6316	Remote Similarity	NPC476258
0.6316	Remote Similarity	NPC304837
0.6313	Remote Similarity	NPC469831
0.6308	Remote Similarity	NPC477826
0.6308	Remote Similarity	NPC477827
0.6308	Remote Similarity	NPC472098
0.6303	Remote Similarity	NPC4687
0.6303	Remote Similarity	NPC222561
0.6301	Remote Similarity	NPC314431
0.6301	Remote Similarity	NPC280807
0.63	Remote Similarity	NPC87391
0.6298	Remote Similarity	NPC323798
0.6298	Remote Similarity	NPC232600
0.6293	Remote Similarity	NPC303214
0.6287	Remote Similarity	NPC264976
0.6286	Remote Similarity	NPC313112
0.6286	Remote Similarity	NPC301292
0.6284	Remote Similarity	NPC256422
0.6278	Remote Similarity	NPC473444
0.6278	Remote Similarity	NPC26589
0.6278	Remote Similarity	NPC301702
0.6274	Remote Similarity	NPC207873
0.6274	Remote Similarity	NPC100573
0.627	Remote Similarity	NPC314223
0.6267	Remote Similarity	NPC476429
0.6267	Remote Similarity	NPC195636
0.6264	Remote Similarity	NPC231382
0.6263	Remote Similarity	NPC315498
0.6263	Remote Similarity	NPC475983
0.6263	Remote Similarity	NPC230942
0.6262	Remote Similarity	NPC220241
0.6262	Remote Similarity	NPC295479
0.6256	Remote Similarity	NPC246140
0.6256	Remote Similarity	NPC475411
0.6256	Remote Similarity	NPC195787
0.6256	Remote Similarity	NPC154922
0.625	Remote Similarity	NPC150323
0.625	Remote Similarity	NPC67904
0.625	Remote Similarity	NPC322621
0.625	Remote Similarity	NPC132308
0.6239	Remote Similarity	NPC96321
0.6239	Remote Similarity	NPC77777
0.6233	Remote Similarity	NPC91234
0.6231	Remote Similarity	NPC470317
0.6231	Remote Similarity	NPC27887
0.6228	Remote Similarity	NPC470022
0.6226	Remote Similarity	NPC193238
0.6226	Remote Similarity	NPC321428
0.6224	Remote Similarity	NPC227683
0.6224	Remote Similarity	NPC67978
0.6224	Remote Similarity	NPC303581
0.6224	Remote Similarity	NPC8467
0.6223	Remote Similarity	NPC315257
0.6222	Remote Similarity	NPC43477
0.6221	Remote Similarity	NPC471531
0.6221	Remote Similarity	NPC152768
0.6221	Remote Similarity	NPC470002
0.6221	Remote Similarity	NPC148183
0.6221	Remote Similarity	NPC470001
0.6221	Remote Similarity	NPC250476
0.6216	Remote Similarity	NPC214239
0.6214	Remote Similarity	NPC108847
0.6212	Remote Similarity	NPC222524
0.621	Remote Similarity	NPC288110
0.6205	Remote Similarity	NPC86469
0.6204	Remote Similarity	NPC268223
0.6204	Remote Similarity	NPC473006
0.6198	Remote Similarity	NPC24954
0.6193	Remote Similarity	NPC477828
0.6193	Remote Similarity	NPC169402

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC288305 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	192
0.1-0.2	741
0.2-0.3	1096
0.3-0.4	1174
0.4-0.5	3068
0.5-0.6	2357
0.6-0.7	495
0.7-0.8	38
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
0.7884	Intermediate Similarity	NPD7255	Clinical (unspecified phase)
0.7584	Intermediate Similarity	NPD2680	Approved
0.7584	Intermediate Similarity	NPD2681	Approved
0.7584	Intermediate Similarity	NPD3511	Discontinued
0.7581	Intermediate Similarity	NPD4084	Clinical (unspecified phase)
0.7487	Intermediate Similarity	NPD3964	Approved
0.7459	Intermediate Similarity	NPD2246	Approved
0.7459	Intermediate Similarity	NPD2248	Approved
0.7429	Intermediate Similarity	NPD2366	Approved
0.741	Intermediate Similarity	NPD2670	Approved
0.7345	Intermediate Similarity	NPD2842	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD3965	Phase 1
0.7333	Intermediate Similarity	NPD3251	Approved
0.7263	Intermediate Similarity	NPD1276	Clinical (unspecified phase)
0.7262	Intermediate Similarity	NPD3170	Approved
0.7225	Intermediate Similarity	NPD1802	Approved
0.7225	Intermediate Similarity	NPD1801	Approved
0.7222	Intermediate Similarity	NPD955	Approved
0.7214	Intermediate Similarity	NPD3874	Discontinued
0.7188	Intermediate Similarity	NPD5871	Discontinued
0.7184	Intermediate Similarity	NPD7528	Approved
0.7182	Intermediate Similarity	NPD3252	Approved
0.7173	Intermediate Similarity	NPD6608	Clinical (unspecified phase)
0.7166	Intermediate Similarity	NPD6654	Clinical (unspecified phase)
0.7158	Intermediate Similarity	NPD5186	Approved
0.7158	Intermediate Similarity	NPD5183	Approved
0.7135	Intermediate Similarity	NPD5928	Phase 1
0.7127	Intermediate Similarity	NPD6533	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD6021	Clinical (unspecified phase)
0.7104	Intermediate Similarity	NPD2249	Approved
0.7104	Intermediate Similarity	NPD6457	Approved
0.7104	Intermediate Similarity	NPD2247	Approved
0.7092	Intermediate Similarity	NPD7238	Clinical (unspecified phase)
0.7077	Intermediate Similarity	NPD7256	Discontinued
0.7059	Intermediate Similarity	NPD1109	Approved
0.7059	Intermediate Similarity	NPD1110	Approved
0.7035	Intermediate Similarity	NPD7476	Discontinued
0.7005	Intermediate Similarity	NPD6645	Clinical (unspecified phase)
0.6985	Remote Similarity	NPD3290	Approved
0.6985	Remote Similarity	NPD3289	Phase 3
0.697	Remote Similarity	NPD1198	Approved
0.6954	Remote Similarity	NPD7880	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD6296	Discontinued
0.694	Remote Similarity	NPD8005	Clinical (unspecified phase)
0.6935	Remote Similarity	NPD6874	Approved
0.6927	Remote Similarity	NPD1166	Clinical (unspecified phase)
0.6915	Remote Similarity	NPD5603	Clinical (unspecified phase)
0.69	Remote Similarity	NPD1199	Approved
0.69	Remote Similarity	NPD1200	Approved
0.6895	Remote Similarity	NPD6211	Clinical (unspecified phase)
0.6895	Remote Similarity	NPD5445	Approved
0.6869	Remote Similarity	NPD7186	Phase 3
0.6866	Remote Similarity	NPD6321	Discontinued
0.6862	Remote Similarity	NPD2359	Approved
0.6862	Remote Similarity	NPD5919	Clinical (unspecified phase)
0.6856	Remote Similarity	NPD6793	Clinical (unspecified phase)
0.6853	Remote Similarity	NPD4539	Phase 1
0.685	Remote Similarity	NPD1880	Phase 3
0.6845	Remote Similarity	NPD5860	Discontinued
0.6842	Remote Similarity	NPD5900	Clinical (unspecified phase)
0.6833	Remote Similarity	NPD6357	Discontinued
0.6832	Remote Similarity	NPD7626	Approved
0.6832	Remote Similarity	NPD7627	Approved
0.6831	Remote Similarity	NPD1012	Discontinued
0.6827	Remote Similarity	NPD4356	Discontinued
0.6825	Remote Similarity	NPD2361	Approved
0.6816	Remote Similarity	NPD3627	Approved
0.6806	Remote Similarity	NPD6293	Clinical (unspecified phase)
0.6798	Remote Similarity	NPD7064	Clinical (unspecified phase)
0.6792	Remote Similarity	NPD3783	Clinical (unspecified phase)
0.6789	Remote Similarity	NPD5521	Clinical (unspecified phase)
0.678	Remote Similarity	NPD2434	Approved
0.6774	Remote Similarity	NPD710	Clinical (unspecified phase)
0.6774	Remote Similarity	NPD2341	Discontinued
0.6766	Remote Similarity	NPD3297	Approved
0.6765	Remote Similarity	NPD7891	Discontinued
0.675	Remote Similarity	NPD5515	Phase 2
0.6749	Remote Similarity	NPD6795	Clinical (unspecified phase)
0.6743	Remote Similarity	NPD4597	Approved
0.6743	Remote Similarity	NPD4598	Approved
0.6722	Remote Similarity	NPD8330	Clinical (unspecified phase)
0.6716	Remote Similarity	NPD5071	Phase 2
0.6707	Remote Similarity	NPD553	Approved
0.6707	Remote Similarity	NPD9567	Approved
0.6707	Remote Similarity	NPD552	Approved
0.6706	Remote Similarity	NPD9471	Clinical (unspecified phase)
0.6703	Remote Similarity	NPD3684	Discontinued
0.6701	Remote Similarity	NPD5896	Clinical (unspecified phase)
0.6699	Remote Similarity	NPD5866	Approved
0.6686	Remote Similarity	NPD7752	Approved
0.6686	Remote Similarity	NPD9694	Discovery
0.6686	Remote Similarity	NPD7753	Approved
0.6686	Remote Similarity	NPD7083	Clinical (unspecified phase)
0.6685	Remote Similarity	NPD160	Clinical (unspecified phase)
0.6684	Remote Similarity	NPD1559	Discontinued
0.6684	Remote Similarity	NPD5637	Discontinued
0.6683	Remote Similarity	NPD4467	Phase 2
0.6683	Remote Similarity	NPD4465	Phase 2
0.6683	Remote Similarity	NPD3298	Approved
0.6667	Remote Similarity	NPD2514	Approved
0.6667	Remote Similarity	NPD1913	Phase 1
0.6667	Remote Similarity	NPD6045	Phase 3
0.665	Remote Similarity	NPD4496	Clinical (unspecified phase)
0.6648	Remote Similarity	NPD1543	Discontinued
0.6648	Remote Similarity	NPD2114	Discontinued
0.6648	Remote Similarity	NPD3229	Phase 2
0.6635	Remote Similarity	NPD7538	Clinical (unspecified phase)
0.6633	Remote Similarity	NPD3154	Approved
0.6633	Remote Similarity	NPD3153	Approved
0.6633	Remote Similarity	NPD4302	Clinical (unspecified phase)
0.663	Remote Similarity	NPD3812	Clinical (unspecified phase)
0.663	Remote Similarity	NPD1670	Discontinued
0.6628	Remote Similarity	NPD756	Suspended
0.6618	Remote Similarity	NPD7566	Clinical (unspecified phase)
0.6616	Remote Similarity	NPD4258	Approved
0.6616	Remote Similarity	NPD4259	Approved
0.6615	Remote Similarity	NPD3793	Phase 3
0.6614	Remote Similarity	NPD1839	Phase 1
0.6611	Remote Similarity	NPD4161	Discontinued
0.661	Remote Similarity	NPD1195	Approved
0.6602	Remote Similarity	NPD6250	Discontinued
0.6602	Remote Similarity	NPD5102	Clinical (unspecified phase)
0.6599	Remote Similarity	NPD4515	Suspended
0.6597	Remote Similarity	NPD7449	Clinical (unspecified phase)
0.6597	Remote Similarity	NPD5466	Approved
0.6587	Remote Similarity	NPD8027	Approved
0.6587	Remote Similarity	NPD4082	Approved
0.6587	Remote Similarity	NPD2906	Approved
0.6587	Remote Similarity	NPD2907	Approved
0.6585	Remote Similarity	NPD5848	Clinical (unspecified phase)
0.6585	Remote Similarity	NPD956	Clinical (unspecified phase)
0.6575	Remote Similarity	NPD2737	Clinical (unspecified phase)
0.6573	Remote Similarity	NPD1196	Approved
0.6571	Remote Similarity	NPD7272	Discontinued
0.6567	Remote Similarity	NPD4418	Discontinued
0.6566	Remote Similarity	NPD3398	Discontinued
0.6561	Remote Similarity	NPD2821	Approved
0.6553	Remote Similarity	NPD6478	Clinical (unspecified phase)
0.6552	Remote Similarity	NPD4668	Phase 2
0.6552	Remote Similarity	NPD5227	Clinical (unspecified phase)
0.655	Remote Similarity	NPD4740	Approved
0.6545	Remote Similarity	NPD5997	Discontinued
0.6545	Remote Similarity	NPD6199	Discontinued
0.6544	Remote Similarity	NPD3912	Discontinued
0.6538	Remote Similarity	NPD5586	Clinical (unspecified phase)
0.6535	Remote Similarity	NPD5548	Clinical (unspecified phase)
0.6533	Remote Similarity	NPD7560	Approved
0.6533	Remote Similarity	NPD5114	Approved
0.6533	Remote Similarity	NPD5112	Approved
0.6533	Remote Similarity	NPD5113	Approved
0.6532	Remote Similarity	NPD3140	Approved
0.6532	Remote Similarity	NPD3142	Approved
0.6532	Remote Similarity	NPD1393	Approved
0.6528	Remote Similarity	NPD5600	Discontinued
0.6528	Remote Similarity	NPD1212	Approved
0.6528	Remote Similarity	NPD5334	Clinical (unspecified phase)
0.6526	Remote Similarity	NPD5847	Phase 1
0.6522	Remote Similarity	NPD1557	Discontinued
0.6522	Remote Similarity	NPD1092	Approved
0.6522	Remote Similarity	NPD1093	Approved
0.6512	Remote Similarity	NPD5496	Approved
0.6512	Remote Similarity	NPD5519	Discontinued
0.6507	Remote Similarity	NPD4642	Clinical (unspecified phase)
0.6505	Remote Similarity	NPD5294	Clinical (unspecified phase)
0.6505	Remote Similarity	NPD7316	Discontinued
0.65	Remote Similarity	NPD5994	Discontinued
0.6497	Remote Similarity	NPD927	Approved
0.6493	Remote Similarity	NPD4493	Discontinued
0.6486	Remote Similarity	NPD6570	Approved
0.6486	Remote Similarity	NPD6386	Approved
0.6486	Remote Similarity	NPD6571	Approved
0.6486	Remote Similarity	NPD6385	Approved
0.6482	Remote Similarity	NPD5620	Clinical (unspecified phase)
0.648	Remote Similarity	NPD8281	Discontinued
0.6479	Remote Similarity	NPD4679	Discontinued
0.6477	Remote Similarity	NPD7142	Discontinued
0.6474	Remote Similarity	NPD3983	Phase 3
0.6474	Remote Similarity	NPD3984	Clinical (unspecified phase)
0.6473	Remote Similarity	NPD7597	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD850	Approved
0.6471	Remote Similarity	NPD849	Approved
0.6471	Remote Similarity	NPD848	Approved
0.6465	Remote Similarity	NPD5632	Approved
0.6458	Remote Similarity	NPD6365	Clinical (unspecified phase)
0.6455	Remote Similarity	NPD7035	Approved
0.6455	Remote Similarity	NPD7036	Phase 3
0.6452	Remote Similarity	NPD7317	Phase 3
0.6447	Remote Similarity	NPD7546	Discontinued
0.6443	Remote Similarity	NPD3050	Clinical (unspecified phase)
0.6442	Remote Similarity	NPD4456	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD5192	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD6593	Clinical (unspecified phase)
0.6425	Remote Similarity	NPD2820	Phase 3
0.6422	Remote Similarity	NPD6621	Clinical (unspecified phase)
0.6421	Remote Similarity	NPD2162	Clinical (unspecified phase)
0.6415	Remote Similarity	NPD5416	Discontinued
0.6409	Remote Similarity	NPD4041	Approved
0.6408	Remote Similarity	NPD2339	Phase 3
0.6406	Remote Similarity	NPD3437	Discontinued
0.6402	Remote Similarity	NPD3257	Approved

Structure

CID288305 OpenBabel06191716092D 25 26 0 0 0 0 0 0 0 0999 V2000 2.5981 -1.5000 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 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 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 -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 0.0000 -1.0000 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 -3.4641 -3.0000 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 -2.5981 -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 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 N 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 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 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 1 3 1 0 0 0 0 1 13 2 0 0 0 0 2 4 2 0 0 0 0 2 13 1 0 0 0 0 3 15 2 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 14 2 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 16 2 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 25 1 0 0 0 0 17 22 2 0 0 0 0 17 25 1 0 0 0 0 21 23 2 0 0 0 0 21 24 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	89920
ChEMBL	CHEMBL3246943
ZINC

Physicochemical Properties

Molecular Weight:	469.95
ALogP:	2.4062
MLogP:	2.45
XLogP:	6.378
# Rotatable Bonds:	12
Polar Surface Area:	72.68
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	25

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