NPASS Natural Product

Natural Product: NPC470266

Natural Product ID:	NPC470266
Common Name:	Ageline A
IUPAC Name:	7-[(2E,6E)-3,7-dimethyl-9-[(1R,6S)-1,2,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl]-9-methylpurin-9-ium-6-amine;chloride
Synonyms:
Molecular Formula:	C26H40N5.ClH
Standard InCHIKey:	NGAASWSXRQKIFQ-LPMOHPDMSA-M
Standard InCHI:	InChI=1S/C26H40N5.ClH/c1-19(13-15-26(5)21(3)11-8-12-22(26)4)9-7-10-20(2)14-16-31-18-30(6)25-23(31)24(27)28-17-29-25;/h9,11,14,17-18,22H,7-8,10,12-13,15-16H2,1-6H3,(H2,27,28,29);1H/q+1;/p-1/b19-9+,20-14+;/t22-,26-;/m0./s1
Canonical SMILES:	C/C(=CCC/C(=C/Cn1c[n+](c2c1c(N)ncn2)C)/C)/CC[C@]1(C)[C@@H](C)CCC=C1C.[Cl-]
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
NPO11199	Agelas nakamurai	Species	Agelasidae	Eukaryota		Okinawan		PMID[26083682]

Biological Activity

Activity Type	# Activity
ED50	1
GI50	6
IC50	3
MIC	11
Others	2

Activity Type	# Activity
Cell Line	7
Individual Protein	1
Organism	13
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	3.13	ug/ml	8411013
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	=	3700	nM	23832254
NPT2	Others	Unspecified		IC50	=	24000	nM	19110424
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	IZ	=	20	mm	8450319
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	=	2	ug/ml	19226152
NPT1521	Organism	Stenotrophomonas maltophilia	Stenotrophomonas maltophilia	MIC	=	16	ug/ml	8496706
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC	=	32	ug/ml	8496706
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	2	ug/ml	25442304
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	4	ug/ml	10.6019/CHEMBL1201861
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	MIC	=	2	ug/ml	10.6019/CHEMBL1201861
NPT2	Others	Unspecified		IC50	=	16000	nM	17562796
NPT1522	Organism	Neisseria gonorrhoeae	Neisseria gonorrhoeae	MIC	=	2	ug/ml	24742203
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	>	24000	nM	23758051
NPT168	Cell Line	P388	Mus musculus	ED50	=	21.8	nM	DrugMatrix in vivo data: Biochemistry
NPT1081	Cell Line	BXPC-3	Homo sapiens	GI50	=	3500	nM	DrugMatrix in vivo data: Biochemistry
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	<	0.5	ug/ml	20350806
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	32	ug/ml	20350806
NPT575	Cell Line	KM-20L2	Homo sapiens	GI50	=	3500	nM	15267241
NPT90	Cell Line	DU-145	Homo sapiens	GI50	=	4200	nM	15911319
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	IZ	=	14	mm	17261620
NPT395	Cell Line	SF-268	Homo sapiens	GI50	=	3500	nM	19349520
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	3900	nM	19349520
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MIC	=	16	ug/ml	19349520

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 NPC470266 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	576
0.1-0.2	12819
0.2-0.3	13816
0.3-0.4	2216
0.4-0.5	1168
0.5-0.6	234
0.6-0.7	39
0.7-0.8	5
0.8-0.85	2
0.85-0.9	3
0.9-0.95	3
0.95-1	8

Similarity Score	Similarity Level	Natural Product ID
0.9771	High Similarity	NPC476522
0.9771	High Similarity	NPC476013
0.9771	High Similarity	NPC476520
0.9771	High Similarity	NPC474986
0.9767	High Similarity	NPC296437
0.9697	High Similarity	NPC476521
0.9695	High Similarity	NPC476528
0.9695	High Similarity	NPC476433
0.9407	High Similarity	NPC476408
0.9078	High Similarity	NPC472834
0.9014	High Similarity	NPC472833
0.8828	High Similarity	NPC18308
0.8828	High Similarity	NPC472832
0.8786	High Similarity	NPC244700
0.8239	Intermediate Similarity	NPC217656
0.8	Intermediate Similarity	NPC473585
0.7931	Intermediate Similarity	NPC89139
0.7805	Intermediate Similarity	NPC265111
0.7266	Intermediate Similarity	NPC87981
0.7266	Intermediate Similarity	NPC174114
0.7067	Intermediate Similarity	NPC167285
0.6954	Remote Similarity	NPC76544
0.6954	Remote Similarity	NPC226184
0.6939	Remote Similarity	NPC57279
0.6905	Remote Similarity	NPC317054
0.6716	Remote Similarity	NPC18335
0.6716	Remote Similarity	NPC476564
0.6667	Remote Similarity	NPC164845
0.6577	Remote Similarity	NPC104011
0.6549	Remote Similarity	NPC68938
0.6494	Remote Similarity	NPC33996
0.6475	Remote Similarity	NPC4837
0.6475	Remote Similarity	NPC312187
0.6452	Remote Similarity	NPC129756
0.6424	Remote Similarity	NPC239737
0.6306	Remote Similarity	NPC317821
0.6258	Remote Similarity	NPC150853
0.625	Remote Similarity	NPC246193
0.6243	Remote Similarity	NPC313514
0.6229	Remote Similarity	NPC313897
0.6228	Remote Similarity	NPC93365
0.6207	Remote Similarity	NPC189314
0.6203	Remote Similarity	NPC209525
0.6203	Remote Similarity	NPC161659
0.6158	Remote Similarity	NPC477119
0.6125	Remote Similarity	NPC314152
0.6125	Remote Similarity	NPC229974
0.6111	Remote Similarity	NPC189068
0.6074	Remote Similarity	NPC219313
0.6074	Remote Similarity	NPC309832
0.6049	Remote Similarity	NPC156461
0.6049	Remote Similarity	NPC21448
0.6049	Remote Similarity	NPC107374
0.6036	Remote Similarity	NPC476219
0.6036	Remote Similarity	NPC476297
0.6026	Remote Similarity	NPC248007
0.6023	Remote Similarity	NPC300238
0.6012	Remote Similarity	NPC164665
0.6012	Remote Similarity	NPC469975
0.6	Remote Similarity	NPC136349
0.5976	Remote Similarity	NPC269827
0.5956	Remote Similarity	NPC477118
0.5954	Remote Similarity	NPC470203
0.5939	Remote Similarity	NPC121222
0.5938	Remote Similarity	NPC469308
0.5928	Remote Similarity	NPC161224
0.5924	Remote Similarity	NPC477120
0.5922	Remote Similarity	NPC189261
0.5906	Remote Similarity	NPC195140
0.5896	Remote Similarity	NPC470204
0.5893	Remote Similarity	NPC328479
0.5887	Remote Similarity	NPC476099
0.5858	Remote Similarity	NPC302778
0.5858	Remote Similarity	NPC212551
0.5833	Remote Similarity	NPC114209
0.5833	Remote Similarity	NPC185991
0.5833	Remote Similarity	NPC211025
0.5833	Remote Similarity	NPC85689
0.5828	Remote Similarity	NPC139776
0.5828	Remote Similarity	NPC8590
0.5824	Remote Similarity	NPC174802
0.5799	Remote Similarity	NPC472816
0.5799	Remote Similarity	NPC321814
0.5789	Remote Similarity	NPC224076
0.5769	Remote Similarity	NPC14330
0.5765	Remote Similarity	NPC164952
0.5765	Remote Similarity	NPC130586
0.5756	Remote Similarity	NPC226245
0.5756	Remote Similarity	NPC120070
0.5745	Remote Similarity	NPC476561
0.5732	Remote Similarity	NPC287876
0.573	Remote Similarity	NPC290959
0.5728	Remote Similarity	NPC158055
0.5707	Remote Similarity	NPC250178
0.5706	Remote Similarity	NPC207633
0.5692	Remote Similarity	NPC276373
0.5674	Remote Similarity	NPC187191
0.5674	Remote Similarity	NPC326248
0.5665	Remote Similarity	NPC316618
0.5663	Remote Similarity	NPC5802
0.5645	Remote Similarity	NPC24589
0.5642	Remote Similarity	NPC326082
0.5635	Remote Similarity	NPC157821
0.5629	Remote Similarity	NPC197068
0.5625	Remote Similarity	NPC122141
0.5618	Remote Similarity	NPC325906
0.5613	Remote Similarity	NPC115595

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470266 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	312
0.1-0.2	1029
0.2-0.3	3326
0.3-0.4	2261
0.4-0.5	1391
0.5-0.6	700
0.6-0.7	140
0.7-0.8	2
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
0.7483	Intermediate Similarity	NPD1058	Discontinued
0.7055	Intermediate Similarity	NPD1313	Approved
0.6848	Remote Similarity	NPD1333	Phase 3
0.6781	Remote Similarity	NPD870	Clinical (unspecified phase)
0.6774	Remote Similarity	NPD7158	Phase 1
0.6768	Remote Similarity	NPD6074	Clinical (unspecified phase)
0.6727	Remote Similarity	NPD1016	Phase 2
0.6727	Remote Similarity	NPD1015	Phase 2
0.6716	Remote Similarity	NPD8836	Approved
0.6707	Remote Similarity	NPD516	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD1567	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD2593	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD5962	Phase 2
0.6644	Remote Similarity	NPD9408	Phase 3
0.6622	Remote Similarity	NPD9633	Phase 3
0.6603	Remote Similarity	NPD4240	Approved
0.659	Remote Similarity	NPD2930	Clinical (unspecified phase)
0.6577	Remote Similarity	NPD248	Discontinued
0.6554	Remote Similarity	NPD3378	Clinical (unspecified phase)
0.6534	Remote Similarity	NPD2456	Phase 2
0.6534	Remote Similarity	NPD2457	Phase 2
0.6529	Remote Similarity	NPD2875	Clinical (unspecified phase)
0.6519	Remote Similarity	NPD3485	Clinical (unspecified phase)
0.6509	Remote Similarity	NPD1215	Discontinued
0.6494	Remote Similarity	NPD3341	Clinical (unspecified phase)
0.6494	Remote Similarity	NPD799	Phase 1
0.6471	Remote Similarity	NPD2333	Discontinued
0.6448	Remote Similarity	NPD7023	Clinical (unspecified phase)
0.6436	Remote Similarity	NPD2965	Clinical (unspecified phase)
0.641	Remote Similarity	NPD3695	Approved
0.641	Remote Similarity	NPD3696	Approved
0.6409	Remote Similarity	NPD3419	Clinical (unspecified phase)
0.6398	Remote Similarity	NPD6816	Phase 3
0.6386	Remote Similarity	NPD2927	Phase 3
0.6358	Remote Similarity	NPD5324	Clinical (unspecified phase)
0.6353	Remote Similarity	NPD8120	Approved
0.6353	Remote Similarity	NPD5269	Clinical (unspecified phase)
0.6353	Remote Similarity	NPD8121	Phase 3
0.6352	Remote Similarity	NPD171	Discontinued
0.6343	Remote Similarity	NPD7111	Discontinued
0.633	Remote Similarity	NPD6129	Phase 2
0.6328	Remote Similarity	NPD4649	Clinical (unspecified phase)
0.6325	Remote Similarity	NPD5969	Clinical (unspecified phase)
0.6316	Remote Similarity	NPD2647	Phase 3
0.6307	Remote Similarity	NPD5730	Phase 2
0.6307	Remote Similarity	NPD40	Phase 2
0.6303	Remote Similarity	NPD2524	Discontinued
0.6289	Remote Similarity	NPD4352	Phase 1
0.6286	Remote Similarity	NPD5843	Discontinued
0.6284	Remote Similarity	NPD3431	Approved
0.6284	Remote Similarity	NPD3430	Approved
0.6284	Remote Similarity	NPD2839	Phase 2
0.6278	Remote Similarity	NPD2591	Phase 2
0.6278	Remote Similarity	NPD2793	Discontinued
0.6258	Remote Similarity	NPD4568	Phase 2
0.625	Remote Similarity	NPD3041	Approved
0.6243	Remote Similarity	NPD7138	Phase 2
0.6242	Remote Similarity	NPD3107	Discontinued
0.6236	Remote Similarity	NPD1637	Clinical (unspecified phase)
0.6236	Remote Similarity	NPD2526	Phase 2
0.6236	Remote Similarity	NPD2523	Phase 2
0.623	Remote Similarity	NPD6761	Discontinued
0.623	Remote Similarity	NPD7323	Phase 2
0.6229	Remote Similarity	NPD3799	Suspended
0.6228	Remote Similarity	NPD546	Clinical (unspecified phase)
0.6221	Remote Similarity	NPD6794	Approved
0.6216	Remote Similarity	NPD306	Approved
0.6215	Remote Similarity	NPD1893	Phase 2
0.6215	Remote Similarity	NPD1892	Phase 2
0.6207	Remote Similarity	NPD8831	Approved
0.6207	Remote Similarity	NPD8833	Approved
0.6203	Remote Similarity	NPD193	Suspended
0.6196	Remote Similarity	NPD7722	Suspended
0.6196	Remote Similarity	NPD6619	Phase 3
0.6188	Remote Similarity	NPD174	Discontinued
0.6188	Remote Similarity	NPD4902	Discontinued
0.618	Remote Similarity	NPD5508	Phase 1
0.6167	Remote Similarity	NPD5463	Clinical (unspecified phase)
0.6166	Remote Similarity	NPD4612	Discontinued
0.6159	Remote Similarity	NPD3708	Phase 2
0.615	Remote Similarity	NPD5462	Discontinued
0.6146	Remote Similarity	NPD2877	Clinical (unspecified phase)
0.6146	Remote Similarity	NPD2876	Phase 3
0.6136	Remote Similarity	NPD7006	Approved
0.6135	Remote Similarity	NPD4183	Phase 3
0.6135	Remote Similarity	NPD4182	Phase 3
0.6131	Remote Similarity	NPD2646	Discontinued
0.6127	Remote Similarity	NPD2478	Clinical (unspecified phase)
0.6126	Remote Similarity	NPD2364	Suspended
0.6125	Remote Similarity	NPD185	Approved
0.6124	Remote Similarity	NPD3409	Phase 1
0.6114	Remote Similarity	NPD2452	Phase 2
0.6114	Remote Similarity	NPD2450	Phase 2
0.6114	Remote Similarity	NPD2453	Phase 2
0.6114	Remote Similarity	NPD2451	Phase 2
0.6108	Remote Similarity	NPD4615	Phase 2
0.6108	Remote Similarity	NPD1257	Approved
0.6102	Remote Similarity	NPD2406	Clinical (unspecified phase)
0.6099	Remote Similarity	NPD5684	Clinical (unspecified phase)
0.6099	Remote Similarity	NPD6721	Phase 1
0.6099	Remote Similarity	NPD5683	Clinical (unspecified phase)
0.6099	Remote Similarity	NPD5642	Approved
0.6099	Remote Similarity	NPD5682	Phase 3
0.6096	Remote Similarity	NPD3362	Clinical (unspecified phase)
0.609	Remote Similarity	NPD4763	Clinical (unspecified phase)
0.6089	Remote Similarity	NPD4716	Approved
0.6087	Remote Similarity	NPD2818	Discontinued
0.6082	Remote Similarity	NPD2824	Phase 2
0.6069	Remote Similarity	NPD509	Phase 3
0.6069	Remote Similarity	NPD7988	Suspended
0.6066	Remote Similarity	NPD6418	Phase 1
0.6059	Remote Similarity	NPD5300	Clinical (unspecified phase)
0.6056	Remote Similarity	NPD5806	Clinical (unspecified phase)
0.6056	Remote Similarity	NPD4744	Clinical (unspecified phase)
0.6056	Remote Similarity	NPD1675	Phase 1
0.6056	Remote Similarity	NPD1674	Clinical (unspecified phase)
0.6049	Remote Similarity	NPD250	Approved
0.6049	Remote Similarity	NPD249	Approved
0.6049	Remote Similarity	NPD166	Approved
0.6048	Remote Similarity	NPD1029	Clinical (unspecified phase)
0.6048	Remote Similarity	NPD1030	Approved
0.6048	Remote Similarity	NPD1027	Approved
0.6045	Remote Similarity	NPD7297	Phase 2
0.6032	Remote Similarity	NPD6468	Clinical (unspecified phase)
0.6032	Remote Similarity	NPD6469	Phase 3
0.6031	Remote Similarity	NPD7445	Phase 1
0.6026	Remote Similarity	NPD9084	Phase 2
0.6023	Remote Similarity	NPD6828	Phase 2
0.6023	Remote Similarity	NPD6827	Clinical (unspecified phase)
0.6022	Remote Similarity	NPD6577	Clinical (unspecified phase)
0.6021	Remote Similarity	NPD4142	Discontinued
0.602	Remote Similarity	NPD6192	Phase 3
0.6012	Remote Similarity	NPD3612	Phase 2
0.6011	Remote Similarity	NPD2963	Phase 1
0.601	Remote Similarity	NPD5012	Phase 2
0.6	Remote Similarity	NPD6520	Phase 3
0.6	Remote Similarity	NPD548	Clinical (unspecified phase)
0.6	Remote Similarity	NPD702	Clinical (unspecified phase)
0.6	Remote Similarity	NPD6521	Phase 3
0.6	Remote Similarity	NPD1873	Clinical (unspecified phase)
0.6	Remote Similarity	NPD1690	Clinical (unspecified phase)
0.6	Remote Similarity	NPD5145	Clinical (unspecified phase)
0.5989	Remote Similarity	NPD5996	Clinical (unspecified phase)
0.5988	Remote Similarity	NPD1288	Clinical (unspecified phase)
0.5987	Remote Similarity	NPD9484	Clinical (unspecified phase)
0.598	Remote Similarity	NPD6850	Phase 2
0.598	Remote Similarity	NPD6849	Phase 2
0.5979	Remote Similarity	NPD2880	Discontinued
0.5978	Remote Similarity	NPD2731	Phase 2
0.5978	Remote Similarity	NPD1272	Clinical (unspecified phase)
0.5977	Remote Similarity	NPD3889	Approved
0.5976	Remote Similarity	NPD1303	Phase 1
0.5976	Remote Similarity	NPD195	Approved
0.5976	Remote Similarity	NPD186	Discovery
0.5974	Remote Similarity	NPD1807	Clinical (unspecified phase)
0.5969	Remote Similarity	NPD3860	Discontinued
0.5965	Remote Similarity	NPD1869	Phase 2
0.596	Remote Similarity	NPD2903	Clinical (unspecified phase)
0.596	Remote Similarity	NPD2902	Phase 2
0.5959	Remote Similarity	NPD757	Phase 3
0.5955	Remote Similarity	NPD5666	Phase 2
0.5952	Remote Similarity	NPD7502	Clinical (unspecified phase)
0.5946	Remote Similarity	NPD7504	Discontinued
0.5944	Remote Similarity	NPD3432	Approved
0.5943	Remote Similarity	NPD4213	Clinical (unspecified phase)
0.5941	Remote Similarity	NPD2624	Phase 2
0.5941	Remote Similarity	NPD3405	Phase 3
0.5938	Remote Similarity	NPD4318	Clinical (unspecified phase)
0.5938	Remote Similarity	NPD6151	Phase 2
0.5934	Remote Similarity	NPD4441	Phase 2
0.5924	Remote Similarity	NPD5757	Discontinued
0.5924	Remote Similarity	NPD9083	Clinical (unspecified phase)
0.5917	Remote Similarity	NPD2128	Phase 1
0.5909	Remote Similarity	NPD4863	Approved
0.5909	Remote Similarity	NPD1354	Approved
0.5909	Remote Similarity	NPD1355	Clinical (unspecified phase)
0.5909	Remote Similarity	NPD1356	Approved
0.5907	Remote Similarity	NPD2807	Discontinued
0.5906	Remote Similarity	NPD2150	Discontinued
0.5906	Remote Similarity	NPD580	Discontinued
0.5904	Remote Similarity	NPD2445	Approved
0.5904	Remote Similarity	NPD4709	Approved
0.5904	Remote Similarity	NPD2446	Approved
0.5897	Remote Similarity	NPD6271	Approved
0.5897	Remote Similarity	NPD4023	Clinical (unspecified phase)
0.5892	Remote Similarity	NPD3002	Clinical (unspecified phase)
0.5891	Remote Similarity	NPD6470	Phase 3
0.589	Remote Similarity	NPD3706	Clinical (unspecified phase)
0.5889	Remote Similarity	NPD4155	Approved
0.5886	Remote Similarity	NPD2134	Approved
0.5886	Remote Similarity	NPD2136	Approved
0.5886	Remote Similarity	NPD2135	Approved
0.5882	Remote Similarity	NPD1658	Discontinued
0.5882	Remote Similarity	NPD4854	Phase 3
0.5879	Remote Similarity	NPD1895	Discontinued
0.5871	Remote Similarity	NPD5079	Phase 2
0.587	Remote Similarity	NPD2868	Clinical (unspecified phase)
0.5867	Remote Similarity	NPD3905	Phase 3
0.5864	Remote Similarity	NPD5885	Approved
0.5862	Remote Similarity	NPD2149	Clinical (unspecified phase)

Structure

NPC470266 OpenBabel07101718312D 31 33 0 0 1 0 0 0 0 0999 V2000 7.6917 -1.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3456 -2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3342 -2.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6021 -5.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6748 -4.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3310 -4.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7598 -0.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2002 -5.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0187 -1.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7939 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2002 -4.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3342 -5.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2434 -2.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1209 -0.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2093 -3.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4138 -1.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1353 -5.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6062 -2.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9846 -1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0868 -1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3342 -3.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4681 -5.1742 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0433 -3.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0446 -3.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5879 -4.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4681 -4.1742 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5000 -2.6121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5906 -4.3418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1339 -5.1281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5538 -3.9783 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.6726 -2.6213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 26 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 19 2 0 0 0 0 10 20 1 0 0 0 0 11 21 2 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 20 2 0 0 0 0 15 26 1 0 0 0 0 16 31 1 0 0 0 0 17 28 2 0 0 0 0 17 29 1 0 0 0 0 18 30 2 0 0 0 0 18 31 1 0 0 0 0 21 26 1 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 31 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 M CHG 1 30 1 M END $$$$

External Identifiers

PubChem CID	10253609
ChEMBL	CHEMBL193838
ZINC

Physicochemical Properties

Molecular Weight:	422.33
ALogP:	2.0355
MLogP:	3.77
XLogP:	6.664
# Rotatable Bonds:	15
Polar Surface Area:	60.61
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	31

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