NPASS Natural Product

Natural Product: NPC19696

Natural Product ID:	NPC19696
Common Name:	Bromoageliferin
IUPAC Name:	N-[[(4R,5R,6S)-2-amino-4-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
Synonyms:	Bromoageliferin
Molecular Formula:	C22H23Br3N10O2
Standard InCHIKey:	ZPPBXYMLLGMARQ-DOZZXWOPSA-N
Standard InCHI:	InChI=1S/C22H23Br3N10O2/c23-9-2-13(28-5-9)19(36)29-4-8-1-12-17(35-22(27)33-12)16(15-7-31-21(26)34-15)10(8)6-30-20(37)14-3-11(24)18(25)32-14/h2-3,5,7-8,10,16,28,32H,1,4,6H2,(H,29,36)(H,30,37)(H3,26,31,34)(H3,27,33,35)/t8-,10-,16-/m1/s1
Canonical SMILES:	N=c1[nH]cc([nH]1)[C@H]1[C@H](CNC(=O)c2[nH]c(c(c2)Br)Br)[C@@H](CNC(=O)c2[nH]cc(c2)Br)Cc2c1[nH]c(=N)[nH]2
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
NPO32675	agelas sp.	Species	Agelasidae	Eukaryota				PMID[15332839]

Biological Activity

Activity Type	# Activity
IC50	1
MIC	3

Activity Type	# Activity
Organism	3
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	50000	nM	DrugMatrix in vitro pharmacology data
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	2.08	ug/ml	PubChem BioAssay data set
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	=	2.08	ug/ml	17067170
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	16.7	ug/ml	19093848

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 NPC19696 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	570
0.1-0.2	9853
0.2-0.3	15145
0.3-0.4	2265
0.4-0.5	1645
0.5-0.6	945
0.6-0.7	381
0.7-0.8	66
0.8-0.85	4
0.85-0.9	3
0.9-0.95	5
0.95-1	7

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC136957
0.9886	High Similarity	NPC174281
0.9886	High Similarity	NPC475286
0.9607	High Similarity	NPC329765
0.9607	High Similarity	NPC48117
0.9607	High Similarity	NPC476526
0.9605	High Similarity	NPC19342
0.9266	High Similarity	NPC111566
0.9213	High Similarity	NPC310633
0.9119	High Similarity	NPC469717
0.905	High Similarity	NPC63571
0.905	High Similarity	NPC476527
0.8653	High Similarity	NPC476524
0.8653	High Similarity	NPC476525
0.8632	High Similarity	NPC9635
0.8436	Intermediate Similarity	NPC54214
0.8362	Intermediate Similarity	NPC206148
0.8132	Intermediate Similarity	NPC469976
0.8112	Intermediate Similarity	NPC469716
0.7956	Intermediate Similarity	NPC73687
0.7935	Intermediate Similarity	NPC476421
0.7935	Intermediate Similarity	NPC28096
0.7935	Intermediate Similarity	NPC227489
0.7903	Intermediate Similarity	NPC136441
0.7838	Intermediate Similarity	NPC226835
0.7831	Intermediate Similarity	NPC184932
0.7831	Intermediate Similarity	NPC472861
0.776	Intermediate Similarity	NPC476418
0.7704	Intermediate Similarity	NPC188821
0.7704	Intermediate Similarity	NPC474180
0.7684	Intermediate Similarity	NPC314281
0.7684	Intermediate Similarity	NPC40530
0.7638	Intermediate Similarity	NPC474389
0.7589	Intermediate Similarity	NPC66642
0.7566	Intermediate Similarity	NPC37268
0.7566	Intermediate Similarity	NPC97106
0.7548	Intermediate Similarity	NPC470703
0.7513	Intermediate Similarity	NPC210123
0.7513	Intermediate Similarity	NPC271927
0.75	Intermediate Similarity	NPC473218
0.75	Intermediate Similarity	NPC470702
0.7474	Intermediate Similarity	NPC469814
0.7426	Intermediate Similarity	NPC477004
0.7421	Intermediate Similarity	NPC80528
0.7409	Intermediate Similarity	NPC16659
0.7396	Intermediate Similarity	NPC240088
0.7396	Intermediate Similarity	NPC473380
0.7358	Intermediate Similarity	NPC265710
0.735	Intermediate Similarity	NPC476414
0.7333	Intermediate Similarity	NPC260041
0.7333	Intermediate Similarity	NPC270834
0.7302	Intermediate Similarity	NPC474696
0.73	Intermediate Similarity	NPC476413
0.7273	Intermediate Similarity	NPC473706
0.7273	Intermediate Similarity	NPC470323
0.7249	Intermediate Similarity	NPC2414
0.7228	Intermediate Similarity	NPC472260
0.722	Intermediate Similarity	NPC166209
0.722	Intermediate Similarity	NPC77241
0.722	Intermediate Similarity	NPC269203
0.722	Intermediate Similarity	NPC13456
0.7207	Intermediate Similarity	NPC474357
0.7171	Intermediate Similarity	NPC201266
0.7171	Intermediate Similarity	NPC268744
0.7171	Intermediate Similarity	NPC220797
0.7171	Intermediate Similarity	NPC474318
0.7171	Intermediate Similarity	NPC153123
0.7171	Intermediate Similarity	NPC475914
0.7162	Intermediate Similarity	NPC267078
0.7162	Intermediate Similarity	NPC935
0.7159	Intermediate Similarity	NPC150592
0.7158	Intermediate Similarity	NPC233380
0.7136	Intermediate Similarity	NPC46022
0.7136	Intermediate Similarity	NPC112489
0.7121	Intermediate Similarity	NPC477003
0.7097	Intermediate Similarity	NPC474195
0.7083	Intermediate Similarity	NPC475736
0.7079	Intermediate Similarity	NPC476460
0.7074	Intermediate Similarity	NPC27296
0.7059	Intermediate Similarity	NPC474236
0.7053	Intermediate Similarity	NPC253687
0.7045	Intermediate Similarity	NPC474196
0.7033	Intermediate Similarity	NPC317701
0.7027	Intermediate Similarity	NPC156003
0.7006	Intermediate Similarity	NPC20021
0.6989	Remote Similarity	NPC471655
0.6981	Remote Similarity	NPC116555
0.6979	Remote Similarity	NPC474383
0.6927	Remote Similarity	NPC306160
0.6923	Remote Similarity	NPC237414
0.6919	Remote Similarity	NPC473376
0.6915	Remote Similarity	NPC308931
0.6915	Remote Similarity	NPC476423
0.6915	Remote Similarity	NPC99939
0.6893	Remote Similarity	NPC46811
0.6884	Remote Similarity	NPC477042
0.6884	Remote Similarity	NPC234403
0.6881	Remote Similarity	NPC267811
0.6852	Remote Similarity	NPC477413
0.685	Remote Similarity	NPC307191
0.6839	Remote Similarity	NPC274981
0.6833	Remote Similarity	NPC291517
0.6802	Remote Similarity	NPC243633
0.6802	Remote Similarity	NPC175150
0.6802	Remote Similarity	NPC477611
0.68	Remote Similarity	NPC79777
0.6794	Remote Similarity	NPC171317
0.6784	Remote Similarity	NPC284775
0.6771	Remote Similarity	NPC474492
0.677	Remote Similarity	NPC69843
0.6763	Remote Similarity	NPC304203
0.6743	Remote Similarity	NPC282247
0.6742	Remote Similarity	NPC168209
0.674	Remote Similarity	NPC23215
0.6728	Remote Similarity	NPC320968
0.67	Remote Similarity	NPC110158
0.6697	Remote Similarity	NPC469715
0.6695	Remote Similarity	NPC17487
0.6695	Remote Similarity	NPC201831
0.6683	Remote Similarity	NPC326422
0.6683	Remote Similarity	NPC186068
0.6683	Remote Similarity	NPC17059
0.6667	Remote Similarity	NPC477107
0.6667	Remote Similarity	NPC54744
0.6667	Remote Similarity	NPC477108
0.6667	Remote Similarity	NPC477109
0.6667	Remote Similarity	NPC74357
0.6667	Remote Similarity	NPC133003
0.665	Remote Similarity	NPC213629
0.6649	Remote Similarity	NPC100104
0.6649	Remote Similarity	NPC470680
0.6635	Remote Similarity	NPC473342
0.6635	Remote Similarity	NPC304187
0.6635	Remote Similarity	NPC477167
0.6635	Remote Similarity	NPC477166
0.6634	Remote Similarity	NPC182940
0.6634	Remote Similarity	NPC94752
0.6633	Remote Similarity	NPC17751
0.6633	Remote Similarity	NPC280864
0.6621	Remote Similarity	NPC471194
0.6621	Remote Similarity	NPC471193
0.6618	Remote Similarity	NPC228835
0.6618	Remote Similarity	NPC108011
0.6614	Remote Similarity	NPC100726
0.6603	Remote Similarity	NPC477414
0.6603	Remote Similarity	NPC225622
0.6603	Remote Similarity	NPC221726
0.6588	Remote Similarity	NPC167710
0.6584	Remote Similarity	NPC11126
0.6583	Remote Similarity	NPC262338
0.6575	Remote Similarity	NPC72956
0.657	Remote Similarity	NPC473666
0.657	Remote Similarity	NPC473628
0.6569	Remote Similarity	NPC470205
0.6561	Remote Similarity	NPC50562
0.6545	Remote Similarity	NPC153980
0.6545	Remote Similarity	NPC6865
0.6538	Remote Similarity	NPC324091
0.6538	Remote Similarity	NPC475874
0.6532	Remote Similarity	NPC67658
0.6531	Remote Similarity	NPC470203
0.6528	Remote Similarity	NPC75135
0.6528	Remote Similarity	NPC88115
0.652	Remote Similarity	NPC191415
0.6517	Remote Similarity	NPC469529
0.6508	Remote Similarity	NPC467188
0.6502	Remote Similarity	NPC276540
0.6502	Remote Similarity	NPC477114
0.6502	Remote Similarity	NPC233050
0.65	Remote Similarity	NPC54981
0.6497	Remote Similarity	NPC247987
0.6488	Remote Similarity	NPC102755
0.6488	Remote Similarity	NPC117027
0.6485	Remote Similarity	NPC474958
0.648	Remote Similarity	NPC470204
0.6479	Remote Similarity	NPC131887
0.6477	Remote Similarity	NPC251391
0.6476	Remote Similarity	NPC476817
0.6473	Remote Similarity	NPC17273
0.6473	Remote Similarity	NPC135601
0.6473	Remote Similarity	NPC141612
0.6468	Remote Similarity	NPC161861
0.6468	Remote Similarity	NPC54420
0.6458	Remote Similarity	NPC473878
0.6457	Remote Similarity	NPC471192
0.6457	Remote Similarity	NPC470731
0.6457	Remote Similarity	NPC470732
0.6456	Remote Similarity	NPC21429
0.645	Remote Similarity	NPC97343
0.6443	Remote Similarity	NPC477815
0.6442	Remote Similarity	NPC473946
0.644	Remote Similarity	NPC105811
0.6439	Remote Similarity	NPC243381
0.6439	Remote Similarity	NPC275292
0.6436	Remote Similarity	NPC280297
0.6435	Remote Similarity	NPC106757
0.6432	Remote Similarity	NPC262898
0.6432	Remote Similarity	NPC49217
0.6425	Remote Similarity	NPC474258
0.6411	Remote Similarity	NPC209917

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC19696 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	313
0.1-0.2	948
0.2-0.3	1712
0.3-0.4	2374
0.4-0.5	2213
0.5-0.6	1348
0.6-0.7	247
0.7-0.8	6
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
0.7638	Intermediate Similarity	NPD7459	Phase 2
0.7108	Intermediate Similarity	NPD2290	Phase 3
0.7108	Intermediate Similarity	NPD2289	Phase 3
0.703	Intermediate Similarity	NPD5686	Approved
0.703	Intermediate Similarity	NPD5685	Approved
0.7028	Intermediate Similarity	NPD7704	Clinical (unspecified phase)
0.6981	Remote Similarity	NPD2442	Approved
0.6981	Remote Similarity	NPD2443	Approved
0.6934	Remote Similarity	NPD8493	Clinical (unspecified phase)
0.6887	Remote Similarity	NPD2008	Discontinued
0.6854	Remote Similarity	NPD1506	Discontinued
0.6845	Remote Similarity	NPD460	Discontinued
0.6818	Remote Similarity	NPD5199	Approved
0.6818	Remote Similarity	NPD5198	Approved
0.6804	Remote Similarity	NPD5643	Phase 2
0.6794	Remote Similarity	NPD1982	Phase 1
0.6791	Remote Similarity	NPD2408	Discontinued
0.6791	Remote Similarity	NPD1600	Suspended
0.6774	Remote Similarity	NPD2411	Approved
0.6762	Remote Similarity	NPD2405	Phase 3
0.6748	Remote Similarity	NPD6180	Clinical (unspecified phase)
0.6716	Remote Similarity	NPD5820	Clinical (unspecified phase)
0.6682	Remote Similarity	NPD6288	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3347	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD2880	Discontinued
0.6652	Remote Similarity	NPD8257	Approved
0.6652	Remote Similarity	NPD8256	Approved
0.6652	Remote Similarity	NPD8258	Clinical (unspecified phase)
0.6636	Remote Similarity	NPD7971	Clinical (unspecified phase)
0.6636	Remote Similarity	NPD7970	Approved
0.662	Remote Similarity	NPD5017	Discontinued
0.6602	Remote Similarity	NPD2009	Clinical (unspecified phase)
0.6597	Remote Similarity	NPD9343	Clinical (unspecified phase)
0.6588	Remote Similarity	NPD5446	Phase 2
0.6571	Remote Similarity	NPD5855	Phase 3
0.6571	Remote Similarity	NPD5853	Phase 3
0.6555	Remote Similarity	NPD7098	Clinical (unspecified phase)
0.6553	Remote Similarity	NPD4426	Clinical (unspecified phase)
0.6547	Remote Similarity	NPD6470	Phase 3
0.653	Remote Similarity	NPD7809	Clinical (unspecified phase)
0.6526	Remote Similarity	NPD5854	Approved
0.6514	Remote Similarity	NPD6459	Phase 2
0.6509	Remote Similarity	NPD6664	Approved
0.6498	Remote Similarity	NPD3967	Approved
0.6485	Remote Similarity	NPD2367	Phase 2
0.6468	Remote Similarity	NPD3410	Approved
0.6468	Remote Similarity	NPD3411	Phase 2
0.6465	Remote Similarity	NPD3891	Phase 2
0.6465	Remote Similarity	NPD3890	Phase 2
0.6442	Remote Similarity	NPD3486	Clinical (unspecified phase)
0.6439	Remote Similarity	NPD3178	Discontinued
0.6439	Remote Similarity	NPD1783	Clinical (unspecified phase)
0.6438	Remote Similarity	NPD6465	Phase 2
0.6432	Remote Similarity	NPD1952	Discontinued
0.6416	Remote Similarity	NPD6210	Phase 3
0.6415	Remote Similarity	NPD7619	Phase 3
0.6415	Remote Similarity	NPD7618	Phase 3
0.6409	Remote Similarity	NPD3968	Approved
0.6402	Remote Similarity	NPD2007	Clinical (unspecified phase)
0.6398	Remote Similarity	NPD4922	Phase 2
0.6391	Remote Similarity	NPD6165	Phase 2
0.6391	Remote Similarity	NPD6164	Phase 2
0.6389	Remote Similarity	NPD6837	Clinical (unspecified phase)
0.6377	Remote Similarity	NPD1096	Discontinued
0.6377	Remote Similarity	NPD3607	Clinical (unspecified phase)
0.6372	Remote Similarity	NPD7621	Clinical (unspecified phase)
0.6359	Remote Similarity	NPD6269	Clinical (unspecified phase)
0.6359	Remote Similarity	NPD6268	Phase 1
0.6351	Remote Similarity	NPD8013	Clinical (unspecified phase)
0.6351	Remote Similarity	NPD5592	Clinical (unspecified phase)
0.6347	Remote Similarity	NPD4559	Clinical (unspecified phase)
0.6344	Remote Similarity	NPD6579	Phase 2
0.6325	Remote Similarity	NPD8047	Clinical (unspecified phase)
0.6324	Remote Similarity	NPD4075	Phase 2
0.6316	Remote Similarity	NPD7026	Phase 2
0.6311	Remote Similarity	NPD3353	Approved
0.6309	Remote Similarity	NPD8316	Phase 2
0.6309	Remote Similarity	NPD8317	Phase 2
0.6308	Remote Similarity	NPD7027	Phase 3
0.6301	Remote Similarity	NPD7207	Approved
0.6301	Remote Similarity	NPD3247	Clinical (unspecified phase)
0.6301	Remote Similarity	NPD4299	Phase 1
0.6301	Remote Similarity	NPD5426	Phase 3
0.6301	Remote Similarity	NPD7209	Approved
0.6301	Remote Similarity	NPD7208	Approved
0.6289	Remote Similarity	NPD971	Clinical (unspecified phase)
0.6286	Remote Similarity	NPD4988	Discontinued
0.6286	Remote Similarity	NPD3961	Discontinued
0.6284	Remote Similarity	NPD2879	Approved
0.6284	Remote Similarity	NPD6802	Phase 3
0.6284	Remote Similarity	NPD2881	Approved
0.6283	Remote Similarity	NPD2787	Clinical (unspecified phase)
0.628	Remote Similarity	NPD1895	Discontinued
0.6278	Remote Similarity	NPD4863	Approved
0.6278	Remote Similarity	NPD3915	Approved
0.6275	Remote Similarity	NPD4883	Approved
0.6274	Remote Similarity	NPD1658	Discontinued
0.6269	Remote Similarity	NPD438	Approved
0.6269	Remote Similarity	NPD439	Approved
0.6267	Remote Similarity	NPD4395	Phase 1
0.6261	Remote Similarity	NPD5510	Approved
0.6256	Remote Similarity	NPD7175	Phase 1
0.625	Remote Similarity	NPD7657	Approved
0.625	Remote Similarity	NPD3918	Approved
0.625	Remote Similarity	NPD3583	Phase 2
0.625	Remote Similarity	NPD7656	Approved
0.625	Remote Similarity	NPD3916	Clinical (unspecified phase)
0.625	Remote Similarity	NPD175	Clinical (unspecified phase)
0.625	Remote Similarity	NPD3917	Approved
0.6244	Remote Similarity	NPD6328	Clinical (unspecified phase)
0.6239	Remote Similarity	NPD7903	Clinical (unspecified phase)
0.6233	Remote Similarity	NPD7023	Clinical (unspecified phase)
0.6232	Remote Similarity	NPD3927	Phase 2
0.623	Remote Similarity	NPD1031	Discontinued
0.6227	Remote Similarity	NPD8169	Discontinued
0.622	Remote Similarity	NPD7564	Discontinued
0.6219	Remote Similarity	NPD1568	Clinical (unspecified phase)
0.6218	Remote Similarity	NPD3360	Clinical (unspecified phase)
0.6216	Remote Similarity	NPD803	Phase 1
0.6215	Remote Similarity	NPD3460	Discontinued
0.6203	Remote Similarity	NPD6986	Phase 1
0.6203	Remote Similarity	NPD272	Approved
0.6201	Remote Similarity	NPD1996	Discontinued
0.62	Remote Similarity	NPD6771	Discontinued
0.6199	Remote Similarity	NPD5491	Phase 3
0.6199	Remote Similarity	NPD5489	Phase 1
0.6193	Remote Similarity	NPD2061	Approved
0.619	Remote Similarity	NPD6753	Phase 1
0.619	Remote Similarity	NPD6850	Phase 2
0.619	Remote Similarity	NPD6849	Phase 2
0.619	Remote Similarity	NPD6752	Phase 1
0.6188	Remote Similarity	NPD2819	Clinical (unspecified phase)
0.6184	Remote Similarity	NPD4541	Clinical (unspecified phase)
0.6184	Remote Similarity	NPD2590	Clinical (unspecified phase)
0.6184	Remote Similarity	NPD2930	Clinical (unspecified phase)
0.6178	Remote Similarity	NPD8458	Clinical (unspecified phase)
0.6175	Remote Similarity	NPD7204	Clinical (unspecified phase)
0.6173	Remote Similarity	NPD5965	Clinical (unspecified phase)
0.6172	Remote Similarity	NPD7401	Clinical (unspecified phase)
0.6172	Remote Similarity	NPD3319	Phase 1
0.6172	Remote Similarity	NPD5728	Clinical (unspecified phase)
0.6172	Remote Similarity	NPD3318	Approved
0.6172	Remote Similarity	NPD3320	Approved
0.6171	Remote Similarity	NPD3905	Phase 3
0.6168	Remote Similarity	NPD5973	Phase 2
0.6168	Remote Similarity	NPD5974	Approved
0.6165	Remote Similarity	NPD6044	Discontinued
0.6164	Remote Similarity	NPD5986	Approved
0.6164	Remote Similarity	NPD5987	Approved
0.6161	Remote Similarity	NPD7998	Clinical (unspecified phase)
0.6161	Remote Similarity	NPD6217	Discontinued
0.6154	Remote Similarity	NPD1291	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD7888	Approved
0.6154	Remote Similarity	NPD7887	Approved
0.6154	Remote Similarity	NPD5508	Phase 1
0.615	Remote Similarity	NPD3870	Clinical (unspecified phase)
0.615	Remote Similarity	NPD3871	Clinical (unspecified phase)
0.615	Remote Similarity	NPD8488	Clinical (unspecified phase)
0.615	Remote Similarity	NPD2363	Discontinued
0.6148	Remote Similarity	NPD4558	Phase 2
0.6147	Remote Similarity	NPD5001	Clinical (unspecified phase)
0.614	Remote Similarity	NPD5274	Clinical (unspecified phase)
0.6137	Remote Similarity	NPD5887	Clinical (unspecified phase)
0.6135	Remote Similarity	NPD4181	Approved
0.6135	Remote Similarity	NPD3041	Approved
0.6124	Remote Similarity	NPD1707	Approved
0.6124	Remote Similarity	NPD4649	Clinical (unspecified phase)
0.6124	Remote Similarity	NPD1708	Approved
0.6122	Remote Similarity	NPD2172	Phase 1
0.6121	Remote Similarity	NPD3517	Clinical (unspecified phase)
0.6117	Remote Similarity	NPD4128	Approved
0.6117	Remote Similarity	NPD482	Approved
0.6108	Remote Similarity	NPD5611	Phase 2
0.6106	Remote Similarity	NPD7594	Clinical (unspecified phase)
0.6103	Remote Similarity	NPD1250	Clinical (unspecified phase)
0.6101	Remote Similarity	NPD4364	Phase 1
0.6099	Remote Similarity	NPD7445	Phase 1
0.6096	Remote Similarity	NPD4851	Clinical (unspecified phase)
0.6095	Remote Similarity	NPD2095	Phase 2
0.6095	Remote Similarity	NPD2094	Phase 2
0.6095	Remote Similarity	NPD2092	Phase 2
0.6094	Remote Similarity	NPD1722	Approved
0.6093	Remote Similarity	NPD3430	Approved
0.6093	Remote Similarity	NPD3431	Approved
0.6091	Remote Similarity	NPD7817	Phase 1
0.6087	Remote Similarity	NPD749	Clinical (unspecified phase)
0.6085	Remote Similarity	NPD2793	Discontinued
0.6085	Remote Similarity	NPD198	Clinical (unspecified phase)
0.6083	Remote Similarity	NPD4848	Phase 1
0.6083	Remote Similarity	NPD6226	Phase 3
0.6081	Remote Similarity	NPD8272	Phase 2
0.608	Remote Similarity	NPD276	Clinical (unspecified phase)
0.6079	Remote Similarity	NPD2823	Clinical (unspecified phase)
0.6079	Remote Similarity	NPD4341	Clinical (unspecified phase)
0.6078	Remote Similarity	NPD1292	Clinical (unspecified phase)
0.6077	Remote Similarity	NPD2481	Approved
0.6077	Remote Similarity	NPD6595	Phase 3
0.6077	Remote Similarity	NPD2479	Phase 3
0.6074	Remote Similarity	NPD3914	Clinical (unspecified phase)
0.6073	Remote Similarity	NPD6999	Discontinued

Structure

NPC19696 OpenBabel07101719522D 37 41 0 0 1 0 0 0 0 0999 V2000 -2.5316 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6336 -3.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1407 -5.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5497 -1.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0349 -4.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9316 -2.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8465 -1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6361 -1.4013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0403 -4.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8271 -1.9890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1896 -6.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3767 -2.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1407 -4.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -2.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -1.5823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6018 -5.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2722 -1.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9497 -4.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8465 -3.4791 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 -4.5403 -5.0702 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8806 -7.2327 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3982 -5.4726 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.1555 -4.4302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 1.7601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2428 -3.1215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3587 -1.2202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8452 -3.3903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4343 -2.6701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1896 -4.6636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -3.1701 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 -6.0812 -1.0392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8632 -4.7916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 13 2 0 0 0 0 3 11 1 0 0 0 0 3 14 2 0 0 0 0 4 29 1 0 0 0 0 5 9 2 0 0 0 0 5 28 1 0 0 0 0 6 30 1 0 0 0 0 7 15 2 0 0 0 0 7 31 1 0 0 0 0 8 4 1 1 0 0 0 8 10 1 0 0 0 0 9 23 1 0 0 0 0 10 6 1 6 0 0 0 10 16 1 0 0 0 0 11 18 2 0 0 0 0 11 24 1 0 0 0 0 12 17 2 0 0 0 0 12 33 1 0 0 0 0 13 19 1 0 0 0 0 13 28 1 0 0 0 0 14 20 1 0 0 0 0 14 32 1 0 0 0 0 15 34 1 0 0 0 0 16 15 1 1 0 0 0 16 17 1 0 0 0 0 17 35 1 0 0 0 0 18 25 1 0 0 0 0 18 32 1 0 0 0 0 19 29 1 0 0 0 0 19 36 2 0 0 0 0 20 30 1 0 0 0 0 20 37 2 0 0 0 0 21 26 2 0 0 0 0 21 31 1 0 0 0 0 21 34 1 0 0 0 0 22 27 2 0 0 0 0 22 33 1 0 0 0 0 22 35 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	15816051
ChEMBL	CHEMBL1162475
ZINC

Physicochemical Properties

Molecular Weight:	695.96
ALogP:	-2.0133
MLogP:	2.23
XLogP:	3.813
# Rotatable Bonds:	12
Polar Surface Area:	185.6
# H-Bond Aceptor:	12
# H-Bond Donor:	10
# Rings:	5
# Heavy Atoms:	37

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