NPASS Natural Product

Natural Product: NPC123848

Natural Product ID:	NPC123848
Common Name:	Bisaprasin
IUPAC Name:	(2E)-N-[2-[2-[[(2E)-3-[3-bromo-5-[3-bromo-5-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanamide
Synonyms:	Bisaprasin
Molecular Formula:	C44H46Br4N8O12S4
Standard InCHIKey:	VVFUCWCIWIOTJW-QEYYFATHSA-N
Standard InCHI:	InChI=1S/C44H46Br4N8O12S4/c45-29-15-23(1-3-37(29)57)19-33(53-65)41(61)49-5-9-69-71-11-7-51-43(63)35(55-67)21-25-13-27(39(59)31(47)17-25)28-14-26(18-32(48)40(28)60)22-36(56-68)44(64)52-8-12-72-70-10-6-50-42(62)34(54-66)20-24-2-4-38(58)30(46)16-24/h1-4,13-18,57-60,65-68H,5-12,19-22H2,(H,49,61)(H,50,62)(H,51,63)(H,52,64)/b53-33+,54-34+,55-35+,56-36+
Canonical SMILES:	O/N=C(/C(=NCCSSCCN=C(/C(=N/O)/Cc1ccc(c(c1)Br)O)O)O)Cc1cc(Br)c(c(c1)c1cc(C/C(=NO)/C(=NCCSSCCN=C(/C(=N/O)/Cc2ccc(c(c2)Br)O)O)O)cc(c1O)Br)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
NPO16373	Jaspis wondoensis	Species	Ancorinidae	Eukaryota				PMID[14640526]
NPO20237	Poecillastra wondoensis	Species	Vulcanellidae	Eukaryota				PMID[14640526]

Biological Activity

Activity Type	# Activity
ED50	5
MIC	11

Activity Type	# Activity
Cell Line	5
Organism	11

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT81	Cell Line	A549	Homo sapiens	ED50	=	3.4	ug/ml	20795743
NPT146	Cell Line	SK-OV-3	Homo sapiens	ED50	=	2.78	ug/ml	16499318
NPT147	Cell Line	SK-MEL-2	Homo sapiens	ED50	=	2.94	ug/ml	16499318
NPT148	Cell Line	HCT-15	Homo sapiens	ED50	=	6	ug/ml	16499318
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	6.3	ug/ml	11086730
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	12.5	ug/ml	11086730
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	50	ug/ml	23127886
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	25	ug/ml	15620250
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	6.3	ug/ml	PubChem BioAssay data set
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	50	ug/ml	PubChem BioAssay data set
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	12.5	ug/ml	PubChem BioAssay data set
NPT574	Cell Line	XF498	Homo sapiens	ED50	=	2.44	ug/ml	24387347

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 NPC123848 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	258
0.1-0.2	1525
0.2-0.3	6572
0.3-0.4	7454
0.4-0.5	10260
0.5-0.6	4600
0.6-0.7	176
0.7-0.8	34
0.8-0.85	6
0.85-0.9	2
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.92	High Similarity	NPC475432
0.9085	High Similarity	NPC473738
0.8571	High Similarity	NPC71888
0.8571	High Similarity	NPC120114
0.8456	Intermediate Similarity	NPC309667
0.84	Intermediate Similarity	NPC475293
0.8333	Intermediate Similarity	NPC474587
0.8333	Intermediate Similarity	NPC475132
0.8176	Intermediate Similarity	NPC152205
0.8176	Intermediate Similarity	NPC475283
0.7943	Intermediate Similarity	NPC470951
0.7933	Intermediate Similarity	NPC474091
0.7895	Intermediate Similarity	NPC163810
0.78	Intermediate Similarity	NPC202776
0.7763	Intermediate Similarity	NPC475735
0.7712	Intermediate Similarity	NPC166624
0.7662	Intermediate Similarity	NPC184465
0.7471	Intermediate Similarity	NPC225130
0.7438	Intermediate Similarity	NPC474128
0.7429	Intermediate Similarity	NPC469979
0.7386	Intermediate Similarity	NPC126128
0.7386	Intermediate Similarity	NPC207819
0.7386	Intermediate Similarity	NPC110454
0.7386	Intermediate Similarity	NPC298981
0.7386	Intermediate Similarity	NPC473462
0.7378	Intermediate Similarity	NPC20755
0.7345	Intermediate Similarity	NPC290534
0.733	Intermediate Similarity	NPC226001
0.7308	Intermediate Similarity	NPC473724
0.7263	Intermediate Similarity	NPC301941
0.7263	Intermediate Similarity	NPC214188
0.7263	Intermediate Similarity	NPC74618
0.7207	Intermediate Similarity	NPC475396
0.7198	Intermediate Similarity	NPC144823
0.7191	Intermediate Similarity	NPC475615
0.7152	Intermediate Similarity	NPC474753
0.7143	Intermediate Similarity	NPC49172
0.7104	Intermediate Similarity	NPC473892
0.7104	Intermediate Similarity	NPC475658
0.7065	Intermediate Similarity	NPC141405
0.7065	Intermediate Similarity	NPC82741
0.7065	Intermediate Similarity	NPC473409
0.7037	Intermediate Similarity	NPC197045
0.7011	Intermediate Similarity	NPC471591
0.6968	Remote Similarity	NPC469721
0.6964	Remote Similarity	NPC88896
0.6895	Remote Similarity	NPC469731
0.6882	Remote Similarity	NPC258222
0.6842	Remote Similarity	NPC7398
0.6839	Remote Similarity	NPC156055
0.6813	Remote Similarity	NPC99280
0.6803	Remote Similarity	NPC471495
0.6755	Remote Similarity	NPC94217
0.6732	Remote Similarity	NPC299180
0.6724	Remote Similarity	NPC156311
0.6711	Remote Similarity	NPC473358
0.6689	Remote Similarity	NPC33244
0.6646	Remote Similarity	NPC303993
0.6644	Remote Similarity	NPC54543
0.6627	Remote Similarity	NPC213471
0.6623	Remote Similarity	NPC311737
0.6623	Remote Similarity	NPC38458
0.6558	Remote Similarity	NPC261973
0.6558	Remote Similarity	NPC82963
0.6531	Remote Similarity	NPC288411
0.6529	Remote Similarity	NPC470472
0.6524	Remote Similarity	NPC244866
0.6524	Remote Similarity	NPC43613
0.6506	Remote Similarity	NPC312155
0.6494	Remote Similarity	NPC317254
0.6494	Remote Similarity	NPC109968
0.649	Remote Similarity	NPC471487
0.649	Remote Similarity	NPC296683
0.6486	Remote Similarity	NPC138942
0.6471	Remote Similarity	NPC471488
0.6471	Remote Similarity	NPC118794
0.6471	Remote Similarity	NPC322239
0.6463	Remote Similarity	NPC168829
0.6456	Remote Similarity	NPC471486
0.6443	Remote Similarity	NPC271274
0.6442	Remote Similarity	NPC471064
0.6433	Remote Similarity	NPC135349
0.6433	Remote Similarity	NPC38483
0.6424	Remote Similarity	NPC473372
0.6424	Remote Similarity	NPC258056
0.6407	Remote Similarity	NPC476309
0.6393	Remote Similarity	NPC90984
0.6386	Remote Similarity	NPC300678
0.6382	Remote Similarity	NPC474149
0.6378	Remote Similarity	NPC471592
0.6374	Remote Similarity	NPC100478
0.6374	Remote Similarity	NPC222039
0.6369	Remote Similarity	NPC476531
0.6364	Remote Similarity	NPC47672
0.6364	Remote Similarity	NPC59387
0.6358	Remote Similarity	NPC28476
0.6358	Remote Similarity	NPC262365
0.6358	Remote Similarity	NPC24101
0.6358	Remote Similarity	NPC96224
0.6358	Remote Similarity	NPC133407
0.6348	Remote Similarity	NPC233926
0.634	Remote Similarity	NPC308689
0.634	Remote Similarity	NPC95716
0.6337	Remote Similarity	NPC78530
0.6333	Remote Similarity	NPC206736
0.6333	Remote Similarity	NPC195766
0.6329	Remote Similarity	NPC283760
0.6329	Remote Similarity	NPC268572
0.6299	Remote Similarity	NPC46940
0.6289	Remote Similarity	NPC69006
0.6275	Remote Similarity	NPC44732
0.6273	Remote Similarity	NPC296202
0.6269	Remote Similarity	NPC254581
0.6258	Remote Similarity	NPC220311
0.6258	Remote Similarity	NPC715
0.6258	Remote Similarity	NPC321589
0.625	Remote Similarity	NPC76412
0.625	Remote Similarity	NPC153690
0.625	Remote Similarity	NPC71870
0.6242	Remote Similarity	NPC271808
0.6235	Remote Similarity	NPC470470
0.6225	Remote Similarity	NPC54765
0.6225	Remote Similarity	NPC231705
0.6224	Remote Similarity	NPC65714
0.6218	Remote Similarity	NPC118202
0.6218	Remote Similarity	NPC12656
0.6218	Remote Similarity	NPC473137
0.6218	Remote Similarity	NPC115803
0.6213	Remote Similarity	NPC64205
0.6211	Remote Similarity	NPC7830
0.6209	Remote Similarity	NPC314187
0.6205	Remote Similarity	NPC474614
0.6201	Remote Similarity	NPC275027
0.6196	Remote Similarity	NPC213414
0.6194	Remote Similarity	NPC286222
0.619	Remote Similarity	NPC24435
0.619	Remote Similarity	NPC267237
0.6188	Remote Similarity	NPC475245
0.6184	Remote Similarity	NPC142297
0.6174	Remote Similarity	NPC51015
0.6171	Remote Similarity	NPC5462
0.6168	Remote Similarity	NPC326966
0.6168	Remote Similarity	NPC275538
0.6168	Remote Similarity	NPC472369
0.6164	Remote Similarity	NPC122009
0.6154	Remote Similarity	NPC473665
0.6154	Remote Similarity	NPC76400
0.6149	Remote Similarity	NPC324702
0.6144	Remote Similarity	NPC95344
0.6135	Remote Similarity	NPC12824
0.6135	Remote Similarity	NPC105999
0.6133	Remote Similarity	NPC107602
0.6127	Remote Similarity	NPC273623
0.6125	Remote Similarity	NPC126002
0.6125	Remote Similarity	NPC93071
0.6121	Remote Similarity	NPC283508
0.6121	Remote Similarity	NPC35341
0.6118	Remote Similarity	NPC184269
0.6118	Remote Similarity	NPC470471
0.6115	Remote Similarity	NPC195922
0.6108	Remote Similarity	NPC328649
0.6101	Remote Similarity	NPC283468
0.609	Remote Similarity	NPC228988
0.6084	Remote Similarity	NPC477839
0.6077	Remote Similarity	NPC326349
0.6077	Remote Similarity	NPC323336
0.6076	Remote Similarity	NPC37302
0.6074	Remote Similarity	NPC71094
0.6074	Remote Similarity	NPC174977
0.6074	Remote Similarity	NPC255026
0.6074	Remote Similarity	NPC120172
0.6067	Remote Similarity	NPC233702
0.6061	Remote Similarity	NPC476565
0.6059	Remote Similarity	NPC163560
0.6059	Remote Similarity	NPC244890
0.6054	Remote Similarity	NPC50380
0.6054	Remote Similarity	NPC179250
0.6053	Remote Similarity	NPC99557
0.6053	Remote Similarity	NPC219286
0.6051	Remote Similarity	NPC141003
0.6051	Remote Similarity	NPC309808
0.6051	Remote Similarity	NPC249113
0.6051	Remote Similarity	NPC35344
0.6049	Remote Similarity	NPC284078
0.6048	Remote Similarity	NPC325651
0.6047	Remote Similarity	NPC214988
0.6047	Remote Similarity	NPC224663
0.6039	Remote Similarity	NPC11554
0.6038	Remote Similarity	NPC471668
0.6033	Remote Similarity	NPC22014
0.6026	Remote Similarity	NPC178902
0.6025	Remote Similarity	NPC151197
0.6025	Remote Similarity	NPC182240
0.6024	Remote Similarity	NPC9292
0.6024	Remote Similarity	NPC145659
0.6014	Remote Similarity	NPC292730
0.6014	Remote Similarity	NPC82664
0.6014	Remote Similarity	NPC216520
0.6014	Remote Similarity	NPC132271
0.6012	Remote Similarity	NPC470308

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC123848 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	165
0.1-0.2	872
0.2-0.3	1021
0.3-0.4	2927
0.4-0.5	3220
0.5-0.6	916
0.6-0.7	40
0.7-0.8	0
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
0.6629	Remote Similarity	NPD7438	Suspended
0.6625	Remote Similarity	NPD7451	Discontinued
0.6561	Remote Similarity	NPD3143	Discontinued
0.6503	Remote Similarity	NPD1223	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD6867	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD6866	Clinical (unspecified phase)
0.6352	Remote Similarity	NPD3421	Phase 3
0.6346	Remote Similarity	NPD7325	Clinical (unspecified phase)
0.6333	Remote Similarity	NPD7738	Approved
0.6333	Remote Similarity	NPD7737	Approved
0.6266	Remote Similarity	NPD5303	Approved
0.6266	Remote Similarity	NPD5304	Approved
0.6265	Remote Similarity	NPD8011	Discontinued
0.6243	Remote Similarity	NPD3400	Discontinued
0.6235	Remote Similarity	NPD1169	Approved
0.6199	Remote Similarity	NPD7450	Phase 2
0.6178	Remote Similarity	NPD7883	Discontinued
0.6163	Remote Similarity	NPD6809	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD7494	Clinical (unspecified phase)
0.6149	Remote Similarity	NPD7066	Clinical (unspecified phase)
0.614	Remote Similarity	NPD3846	Clinical (unspecified phase)
0.6135	Remote Similarity	NPD3676	Clinical (unspecified phase)
0.6131	Remote Similarity	NPD7477	Discontinued
0.6125	Remote Similarity	NPD4093	Discontinued
0.6108	Remote Similarity	NPD2372	Approved
0.6099	Remote Similarity	NPD5929	Approved
0.6095	Remote Similarity	NPD6346	Approved
0.6095	Remote Similarity	NPD5837	Clinical (unspecified phase)
0.6087	Remote Similarity	NPD2286	Discontinued
0.6078	Remote Similarity	NPD2342	Discontinued
0.6074	Remote Similarity	NPD3070	Discontinued
0.6067	Remote Similarity	NPD7303	Discontinued
0.6067	Remote Similarity	NPD4319	Phase 2
0.6051	Remote Similarity	NPD2228	Approved
0.6051	Remote Similarity	NPD2234	Approved
0.6051	Remote Similarity	NPD2229	Approved
0.604	Remote Similarity	NPD3020	Approved
0.6037	Remote Similarity	NPD1669	Approved
0.6025	Remote Similarity	NPD4235	Clinical (unspecified phase)
0.6013	Remote Similarity	NPD475	Phase 2
0.5989	Remote Similarity	NPD7554	Discontinued
0.5989	Remote Similarity	NPD3796	Clinical (unspecified phase)
0.5988	Remote Similarity	NPD3555	Approved
0.5988	Remote Similarity	NPD7718	Clinical (unspecified phase)
0.5988	Remote Similarity	NPD3554	Approved
0.5988	Remote Similarity	NPD3553	Approved
0.5988	Remote Similarity	NPD3552	Approved
0.5987	Remote Similarity	NPD7635	Approved
0.5977	Remote Similarity	NPD7978	Discontinued
0.5956	Remote Similarity	NPD8019	Approved
0.5946	Remote Similarity	NPD2860	Approved
0.5946	Remote Similarity	NPD7773	Phase 2
0.5946	Remote Similarity	NPD2859	Approved
0.5941	Remote Similarity	NPD6407	Approved
0.5941	Remote Similarity	NPD5729	Clinical (unspecified phase)
0.5941	Remote Similarity	NPD6405	Approved
0.5922	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.5917	Remote Similarity	NPD5155	Approved
0.5917	Remote Similarity	NPD5156	Approved
0.5917	Remote Similarity	NPD9718	Approved
0.5914	Remote Similarity	NPD8070	Approved
0.5889	Remote Similarity	NPD2183	Approved
0.5889	Remote Similarity	NPD2184	Approved
0.5878	Remote Similarity	NPD2934	Approved
0.5878	Remote Similarity	NPD2933	Approved
0.5866	Remote Similarity	NPD2421	Approved
0.5866	Remote Similarity	NPD6682	Clinical (unspecified phase)
0.5866	Remote Similarity	NPD2420	Approved
0.5864	Remote Similarity	NPD7330	Discontinued
0.5862	Remote Similarity	NPD4108	Discontinued
0.5858	Remote Similarity	NPD3595	Approved
0.5858	Remote Similarity	NPD3594	Approved
0.5858	Remote Similarity	NPD2605	Approved
0.5858	Remote Similarity	NPD2606	Approved
0.5855	Remote Similarity	NPD7695	Clinical (unspecified phase)
0.5852	Remote Similarity	NPD7596	Clinical (unspecified phase)
0.5846	Remote Similarity	NPD2802	Phase 3
0.5843	Remote Similarity	NPD6582	Phase 2
0.5843	Remote Similarity	NPD8131	Suspended
0.5843	Remote Similarity	NPD6583	Phase 3
0.5838	Remote Similarity	NPD7089	Clinical (unspecified phase)
0.5833	Remote Similarity	NPD6584	Phase 3
0.5833	Remote Similarity	NPD7019	Approved
0.5833	Remote Similarity	NPD7020	Approved
0.5815	Remote Similarity	NPD6072	Discontinued
0.581	Remote Similarity	NPD3845	Phase 1
0.5802	Remote Similarity	NPD6360	Discontinued
0.5799	Remote Similarity	NPD4212	Discontinued
0.5796	Remote Similarity	NPD3022	Approved
0.5796	Remote Similarity	NPD1792	Phase 2
0.5796	Remote Similarity	NPD3021	Approved
0.5793	Remote Similarity	NPD5238	Clinical (unspecified phase)
0.5789	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.5783	Remote Similarity	NPD2337	Clinical (unspecified phase)
0.5778	Remote Similarity	NPD6087	Phase 1
0.5774	Remote Similarity	NPD4104	Clinical (unspecified phase)
0.5774	Remote Similarity	NPD4103	Phase 2
0.5774	Remote Similarity	NPD4339	Clinical (unspecified phase)
0.5771	Remote Similarity	NPD3269	Clinical (unspecified phase)
0.5767	Remote Similarity	NPD1759	Phase 1
0.5767	Remote Similarity	NPD2226	Clinical (unspecified phase)
0.5765	Remote Similarity	NPD8453	Clinical (unspecified phase)
0.5763	Remote Similarity	NPD7037	Approved
0.5762	Remote Similarity	NPD7672	Approved
0.5762	Remote Similarity	NPD7671	Approved
0.5756	Remote Similarity	NPD3058	Clinical (unspecified phase)
0.5754	Remote Similarity	NPD7740	Clinical (unspecified phase)
0.5751	Remote Similarity	NPD7493	Clinical (unspecified phase)
0.5749	Remote Similarity	NPD4659	Approved
0.5747	Remote Similarity	NPD2157	Approved
0.5747	Remote Similarity	NPD4097	Suspended
0.5739	Remote Similarity	NPD5404	Approved
0.5739	Remote Similarity	NPD5406	Approved
0.5739	Remote Similarity	NPD5408	Approved
0.5739	Remote Similarity	NPD5405	Approved
0.5733	Remote Similarity	NPD1809	Phase 2
0.5731	Remote Similarity	NPD3136	Phase 2
0.5723	Remote Similarity	NPD5351	Clinical (unspecified phase)
0.5723	Remote Similarity	NPD1555	Discontinued
0.5723	Remote Similarity	NPD5350	Clinical (unspecified phase)
0.5722	Remote Similarity	NPD2296	Approved
0.5714	Remote Similarity	NPD8147	Approved
0.5714	Remote Similarity	NPD8148	Approved
0.5714	Remote Similarity	NPD7686	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD5310	Approved
0.5714	Remote Similarity	NPD5311	Approved
0.5706	Remote Similarity	NPD3636	Approved
0.5706	Remote Similarity	NPD1758	Phase 1
0.5706	Remote Similarity	NPD3637	Approved
0.5706	Remote Similarity	NPD3635	Approved
0.5706	Remote Similarity	NPD4725	Approved
0.5706	Remote Similarity	NPD4726	Approved
0.5706	Remote Similarity	NPD4721	Approved
0.5705	Remote Similarity	NPD1444	Approved
0.5705	Remote Similarity	NPD1445	Approved
0.5705	Remote Similarity	NPD845	Approved
0.5698	Remote Similarity	NPD6331	Phase 2
0.5697	Remote Similarity	NPD1751	Approved
0.5691	Remote Similarity	NPD7390	Discontinued
0.568	Remote Similarity	NPD8095	Phase 1
0.5676	Remote Similarity	NPD6502	Phase 2
0.5674	Remote Similarity	NPD4257	Approved
0.5674	Remote Similarity	NPD4256	Phase 2
0.5673	Remote Similarity	NPD4908	Phase 1
0.5672	Remote Similarity	NPD7861	Discontinued
0.5667	Remote Similarity	NPD1432	Clinical (unspecified phase)
0.5663	Remote Similarity	NPD1983	Approved
0.5663	Remote Similarity	NPD1980	Approved
0.5663	Remote Similarity	NPD1981	Approved
0.5661	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.566	Remote Similarity	NPD9280	Clinical (unspecified phase)
0.5659	Remote Similarity	NPD7447	Phase 1
0.5659	Remote Similarity	NPD4739	Approved
0.5657	Remote Similarity	NPD1772	Clinical (unspecified phase)
0.5655	Remote Similarity	NPD3600	Clinical (unspecified phase)
0.5652	Remote Similarity	NPD4869	Clinical (unspecified phase)
0.5638	Remote Similarity	NPD4288	Approved
0.5638	Remote Similarity	NPD159	Clinical (unspecified phase)
0.5635	Remote Similarity	NPD6106	Discontinued
0.5632	Remote Similarity	NPD468	Phase 1
0.5625	Remote Similarity	NPD6124	Clinical (unspecified phase)
0.5615	Remote Similarity	NPD7945	Clinical (unspecified phase)
0.5614	Remote Similarity	NPD4208	Discontinued
0.5611	Remote Similarity	NPD6658	Clinical (unspecified phase)
0.5611	Remote Similarity	NPD5819	Phase 2
0.5607	Remote Similarity	NPD6812	Clinical (unspecified phase)
0.5602	Remote Similarity	NPD4589	Approved
0.5602	Remote Similarity	NPD2667	Approved
0.5602	Remote Similarity	NPD2668	Approved

Structure

NPC123848 OpenBabel07101718222D 72 75 0 0 0 0 0 0 0 0999 V2000 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -0.5000 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 -12.1244 -0.0000 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 -7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 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 -6.9282 -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 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 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 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 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 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 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 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -0.0000 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 -1.7321 1.0000 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 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 1.5000 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 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -1.5000 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 -3.4641 1.0000 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 -12.1244 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 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 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -5.0000 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 1.7321 3.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 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 5.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9904 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -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 6.9282 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -1.5000 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 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 23 1 0 0 0 0 2 4 2 0 0 0 0 2 24 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 5 9 1 0 0 0 0 5 49 1 0 0 0 0 6 10 1 0 0 0 0 6 50 1 0 0 0 0 7 11 1 0 0 0 0 7 51 1 0 0 0 0 8 12 1 0 0 0 0 8 52 1 0 0 0 0 9 69 1 0 0 0 0 10 70 1 0 0 0 0 11 71 1 0 0 0 0 12 72 1 0 0 0 0 13 25 2 0 0 0 0 13 27 1 0 0 0 0 14 26 2 0 0 0 0 14 28 1 0 0 0 0 15 23 2 0 0 0 0 15 29 1 0 0 0 0 16 24 2 0 0 0 0 16 30 1 0 0 0 0 17 25 1 0 0 0 0 17 31 2 0 0 0 0 18 26 1 0 0 0 0 18 32 2 0 0 0 0 19 23 1 0 0 0 0 19 33 1 0 0 0 0 20 24 1 0 0 0 0 20 34 1 0 0 0 0 21 25 1 0 0 0 0 21 35 1 0 0 0 0 22 26 1 0 0 0 0 22 36 1 0 0 0 0 27 28 1 0 0 0 0 27 39 2 0 0 0 0 28 40 2 0 0 0 0 29 37 2 0 0 0 0 29 45 1 0 0 0 0 30 38 2 0 0 0 0 30 46 1 0 0 0 0 31 39 1 0 0 0 0 31 47 1 0 0 0 0 32 40 1 0 0 0 0 32 48 1 0 0 0 0 33 41 1 0 0 0 0 33 53 2 0 0 0 0 34 42 1 0 0 0 0 34 54 2 0 0 0 0 35 43 1 0 0 0 0 35 55 2 0 0 0 0 36 44 1 0 0 0 0 36 56 2 0 0 0 0 37 57 1 0 0 0 0 38 58 1 0 0 0 0 39 59 1 0 0 0 0 40 60 1 0 0 0 0 41 49 2 3 0 0 0 41 61 1 0 0 0 0 42 50 2 3 0 0 0 42 62 1 0 0 0 0 43 51 2 3 0 0 0 43 63 1 0 0 0 0 44 52 2 3 0 0 0 44 64 1 0 0 0 0 53 65 1 0 0 0 0 54 66 1 0 0 0 0 55 67 1 0 0 0 0 56 68 1 0 0 0 0 69 71 1 0 0 0 0 70 72 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	21597447
ChEMBL	CHEMBL476440
ZINC

Physicochemical Properties

Molecular Weight:	1321.89
ALogP:	2.1976
MLogP:	3.22
XLogP:	7.604
# Rotatable Bonds:	43
Polar Surface Area:	442.84
# H-Bond Aceptor:	8
# H-Bond Donor:	12
# Rings:	4
# Heavy Atoms:	72

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