NPASS Natural Product

Natural Product: NPC195140

Natural Product ID:	NPC195140
Common Name:	2-(6-Cyclopentylamino-Purin-9-Yl)-5-Methylsulfanylmethyl-Tetrahydro-Furan-3,4-Diol
IUPAC Name:	(2R,3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
Synonyms:
Molecular Formula:	C16H23N5O3S
Standard InCHIKey:	IRSFOARXPSIPGE-XNIJJKJLSA-N
Standard InCHI:	InChI=1S/C16H23N5O3S/c1-25-6-10-12(22)13(23)16(24-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-3-5-9/h7-10,12-13,16,22-23H,2-6H2,1H3,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
Canonical SMILES:	CSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NC1CCCC1
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
NPO8874	Glehnia littoralis	Species	Apiaceae	Eukaryota				TM-MC*

Biological Activity

Activity Type	# Activity
EC50	1
Ki	6
Others	2

Activity Type	# Activity
Individual Protein	8
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1315	Individual Protein	Adenosine A1 receptor	Rattus norvegicus	Ki	=	59	nM	10212125
NPT1316	Individual Protein	Adenosine A2a receptor	Rattus norvegicus	Ki	=	13540	nM	10212125
NPT218	Individual Protein	Adenosine A3 receptor	Homo sapiens	Ki	=	74	nM	10212125
NPT2555	Others	Adenosine receptors; A1 & A3	Rattus norvegicus	Ratio	=	0.8		10212125
NPT1315	Individual Protein	Adenosine A1 receptor	Rattus norvegicus	Ki	=	59	nM	9438026
NPT1315	Individual Protein	Adenosine A1 receptor	Rattus norvegicus	Ki	=	199	nM	9438026
NPT1316	Individual Protein	Adenosine A2a receptor	Rattus norvegicus	Ki	=	13500	nM	9438026
NPT1315	Individual Protein	Adenosine A1 receptor	Rattus norvegicus	EC50	=	99	nM	9438026
NPT1315	Individual Protein	Adenosine A1 receptor	Rattus norvegicus	Activity	=	40.2	%	9438026

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 NPC195140 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	381
0.1-0.2	22779
0.2-0.3	4467
0.3-0.4	2524
0.4-0.5	536
0.5-0.6	92
0.6-0.7	46
0.7-0.8	28
0.8-0.85	21
0.85-0.9	11
0.9-0.95	3
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9517	High Similarity	NPC328479
0.9444	High Similarity	NPC136349
0.9091	High Similarity	NPC325906
0.9026	High Similarity	NPC324484
0.8889	High Similarity	NPC317821
0.8591	High Similarity	NPC189068
0.8533	High Similarity	NPC309832
0.8533	High Similarity	NPC219313
0.8523	High Similarity	NPC156461
0.8523	High Similarity	NPC21448
0.8523	High Similarity	NPC107374
0.8516	High Similarity	NPC239737
0.8514	High Similarity	NPC229974
0.8503	High Similarity	NPC209525
0.8503	High Similarity	NPC161659
0.8467	Intermediate Similarity	NPC164665
0.8411	Intermediate Similarity	NPC269827
0.8389	Intermediate Similarity	NPC314152
0.8311	Intermediate Similarity	NPC129756
0.8258	Intermediate Similarity	NPC472816
0.8194	Intermediate Similarity	NPC185991
0.8194	Intermediate Similarity	NPC211025
0.8194	Intermediate Similarity	NPC85689
0.8153	Intermediate Similarity	NPC174802
0.8141	Intermediate Similarity	NPC321814
0.8133	Intermediate Similarity	NPC189261
0.8117	Intermediate Similarity	NPC121222
0.8089	Intermediate Similarity	NPC302778
0.8089	Intermediate Similarity	NPC212551
0.8089	Intermediate Similarity	NPC130586
0.8089	Intermediate Similarity	NPC164952
0.8077	Intermediate Similarity	NPC161224
0.805	Intermediate Similarity	NPC226245
0.805	Intermediate Similarity	NPC316618
0.8013	Intermediate Similarity	NPC150853
0.8	Intermediate Similarity	NPC33996
0.7987	Intermediate Similarity	NPC224076
0.7939	Intermediate Similarity	NPC290959
0.7914	Intermediate Similarity	NPC323091
0.7911	Intermediate Similarity	NPC207633
0.7764	Intermediate Similarity	NPC52238
0.7716	Intermediate Similarity	NPC311197
0.7716	Intermediate Similarity	NPC54320
0.7716	Intermediate Similarity	NPC313754
0.7647	Intermediate Similarity	NPC313897
0.7647	Intermediate Similarity	NPC326529
0.7632	Intermediate Similarity	NPC320818
0.7619	Intermediate Similarity	NPC326082
0.7607	Intermediate Similarity	NPC93365
0.7602	Intermediate Similarity	NPC319100
0.7602	Intermediate Similarity	NPC324198
0.7396	Intermediate Similarity	NPC261595
0.7353	Intermediate Similarity	NPC324033
0.7353	Intermediate Similarity	NPC321458
0.7303	Intermediate Similarity	NPC104011
0.7247	Intermediate Similarity	NPC24589
0.7226	Intermediate Similarity	NPC262926
0.7222	Intermediate Similarity	NPC78941
0.7222	Intermediate Similarity	NPC313514
0.7222	Intermediate Similarity	NPC282458
0.7179	Intermediate Similarity	NPC61198
0.7152	Intermediate Similarity	NPC321052
0.7019	Intermediate Similarity	NPC74306
0.7019	Intermediate Similarity	NPC315642
0.6987	Remote Similarity	NPC324009
0.6957	Remote Similarity	NPC186619
0.6943	Remote Similarity	NPC319221
0.6933	Remote Similarity	NPC317746
0.6933	Remote Similarity	NPC89147
0.6933	Remote Similarity	NPC274384
0.689	Remote Similarity	NPC232408
0.689	Remote Similarity	NPC64705
0.6879	Remote Similarity	NPC57279
0.6875	Remote Similarity	NPC30326
0.6871	Remote Similarity	NPC211820
0.6871	Remote Similarity	NPC251233
0.6871	Remote Similarity	NPC318590
0.6829	Remote Similarity	NPC177169
0.6771	Remote Similarity	NPC276373
0.6752	Remote Similarity	NPC246193
0.6736	Remote Similarity	NPC5802
0.6724	Remote Similarity	NPC14590
0.6701	Remote Similarity	NPC157821
0.6645	Remote Similarity	NPC327579
0.6627	Remote Similarity	NPC326694
0.6552	Remote Similarity	NPC476564
0.6517	Remote Similarity	NPC33382
0.648	Remote Similarity	NPC168702
0.648	Remote Similarity	NPC125659
0.6458	Remote Similarity	NPC87981
0.6458	Remote Similarity	NPC174114
0.6433	Remote Similarity	NPC248007
0.6409	Remote Similarity	NPC222174
0.6335	Remote Similarity	NPC287876
0.6333	Remote Similarity	NPC312187
0.6333	Remote Similarity	NPC4837
0.6329	Remote Similarity	NPC250178
0.6292	Remote Similarity	NPC321393
0.6286	Remote Similarity	NPC472834
0.6273	Remote Similarity	NPC14330
0.6242	Remote Similarity	NPC139776
0.6216	Remote Similarity	NPC18335
0.6186	Remote Similarity	NPC160666
0.6183	Remote Similarity	NPC164845
0.6176	Remote Similarity	NPC217656
0.609	Remote Similarity	NPC189314
0.6087	Remote Similarity	NPC150447
0.6047	Remote Similarity	NPC107160
0.6034	Remote Similarity	NPC244700
0.6	Remote Similarity	NPC313547
0.5987	Remote Similarity	NPC68938
0.5973	Remote Similarity	NPC324815
0.5963	Remote Similarity	NPC109322
0.5963	Remote Similarity	NPC21461
0.5954	Remote Similarity	NPC89139
0.5941	Remote Similarity	NPC296437
0.5906	Remote Similarity	NPC470266
0.5903	Remote Similarity	NPC314774
0.5903	Remote Similarity	NPC315126
0.5882	Remote Similarity	NPC103388
0.5882	Remote Similarity	NPC158055
0.5838	Remote Similarity	NPC476528
0.5838	Remote Similarity	NPC476433
0.5805	Remote Similarity	NPC476013
0.5805	Remote Similarity	NPC476520
0.5805	Remote Similarity	NPC474986
0.5805	Remote Similarity	NPC476522
0.5802	Remote Similarity	NPC5707
0.5801	Remote Similarity	NPC472833
0.5795	Remote Similarity	NPC265111
0.5795	Remote Similarity	NPC476408
0.5771	Remote Similarity	NPC476521
0.5762	Remote Similarity	NPC476561
0.5751	Remote Similarity	NPC473585
0.5707	Remote Similarity	NPC472832
0.5707	Remote Similarity	NPC18308
0.5686	Remote Similarity	NPC476099
0.5636	Remote Similarity	NPC180493
0.5622	Remote Similarity	NPC313504

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC195140 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	135
0.1-0.2	1920
0.2-0.3	3281
0.3-0.4	2316
0.4-0.5	1154
0.5-0.6	222
0.6-0.7	73
0.7-0.8	35
0.8-0.85	15
0.85-0.9	6
0.9-0.95	4
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9444	High Similarity	NPD548	Clinical (unspecified phase)
0.9091	High Similarity	NPD1776	Approved
0.9091	High Similarity	NPD1777	Approved
0.9007	High Similarity	NPD2624	Phase 2
0.8933	High Similarity	NPD1750	Clinical (unspecified phase)
0.8808	High Similarity	NPD1369	Phase 2
0.8758	High Similarity	NPD1732	Phase 3
0.8758	High Similarity	NPD2646	Discontinued
0.8523	High Similarity	NPD250	Approved
0.8523	High Similarity	NPD249	Approved
0.8442	Intermediate Similarity	NPD3107	Discontinued
0.8411	Intermediate Similarity	NPD195	Approved
0.8411	Intermediate Similarity	NPD186	Discovery
0.8389	Intermediate Similarity	NPD185	Approved
0.8303	Intermediate Similarity	NPD1412	Clinical (unspecified phase)
0.8294	Intermediate Similarity	NPD2631	Clinical (unspecified phase)
0.8294	Intermediate Similarity	NPD2632	Approved
0.8294	Intermediate Similarity	NPD2630	Approved
0.8278	Intermediate Similarity	NPD166	Approved
0.8255	Intermediate Similarity	NPD193	Suspended
0.8194	Intermediate Similarity	NPD283	Approved
0.8153	Intermediate Similarity	NPD339	Approved
0.8138	Intermediate Similarity	NPD248	Discontinued
0.8089	Intermediate Similarity	NPD338	Approved
0.8089	Intermediate Similarity	NPD242	Approved
0.7987	Intermediate Similarity	NPD169	Phase 2
0.7965	Intermediate Similarity	NPD6417	Clinical (unspecified phase)
0.7877	Intermediate Similarity	NPD870	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD2647	Phase 3
0.7751	Intermediate Similarity	NPD5666	Phase 2
0.775	Intermediate Similarity	NPD214	Approved
0.775	Intermediate Similarity	NPD213	Clinical (unspecified phase)
0.7716	Intermediate Similarity	NPD220	Clinical (unspecified phase)
0.7716	Intermediate Similarity	NPD219	Phase 3
0.7716	Intermediate Similarity	NPD216	Approved
0.7716	Intermediate Similarity	NPD218	Approved
0.7716	Intermediate Similarity	NPD217	Approved
0.7711	Intermediate Similarity	NPD7988	Suspended
0.7647	Intermediate Similarity	NPD4495	Phase 1
0.7607	Intermediate Similarity	NPD546	Clinical (unspecified phase)
0.7602	Intermediate Similarity	NPD4171	Clinical (unspecified phase)
0.7471	Intermediate Similarity	NPD4716	Approved
0.7453	Intermediate Similarity	NPD3708	Phase 2
0.7429	Intermediate Similarity	NPD4744	Clinical (unspecified phase)
0.7425	Intermediate Similarity	NPD3083	Approved
0.7396	Intermediate Similarity	NPD247	Clinical (unspecified phase)
0.7358	Intermediate Similarity	NPD7158	Phase 1
0.7345	Intermediate Similarity	NPD1692	Approved
0.7263	Intermediate Similarity	NPD5684	Clinical (unspecified phase)
0.7263	Intermediate Similarity	NPD5682	Phase 3
0.7263	Intermediate Similarity	NPD5683	Clinical (unspecified phase)
0.7262	Intermediate Similarity	NPD516	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD9633	Phase 3
0.7222	Intermediate Similarity	NPD7138	Phase 2
0.719	Intermediate Similarity	NPD9632	Phase 3
0.7179	Intermediate Similarity	NPD252	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD194	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD549	Approved
0.7039	Intermediate Similarity	NPD9408	Phase 3
0.7019	Intermediate Similarity	NPD582	Approved
0.6946	Remote Similarity	NPD231	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD536	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD1058	Discontinued
0.6928	Remote Similarity	NPD3085	Phase 1
0.6894	Remote Similarity	NPD3695	Approved
0.6894	Remote Similarity	NPD3696	Approved
0.6886	Remote Similarity	NPD3086	Phase 3
0.6865	Remote Similarity	NPD4054	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD4074	Clinical (unspecified phase)
0.6839	Remote Similarity	NPD2965	Clinical (unspecified phase)
0.6811	Remote Similarity	NPD207	Discontinued
0.6804	Remote Similarity	NPD2877	Clinical (unspecified phase)
0.6804	Remote Similarity	NPD2876	Phase 3
0.6735	Remote Similarity	NPD2824	Phase 2
0.673	Remote Similarity	NPD209	Clinical (unspecified phase)
0.6689	Remote Similarity	NPD9606	Approved
0.6647	Remote Similarity	NPD7531	Clinical (unspecified phase)
0.6646	Remote Similarity	NPD1430	Approved
0.6646	Remote Similarity	NPD1431	Approved
0.6645	Remote Similarity	NPD9607	Approved
0.6598	Remote Similarity	NPD4458	Phase 2
0.6598	Remote Similarity	NPD4459	Clinical (unspecified phase)
0.6584	Remote Similarity	NPD9484	Clinical (unspecified phase)
0.6566	Remote Similarity	NPD4240	Approved
0.6497	Remote Similarity	NPD527	Clinical (unspecified phase)
0.649	Remote Similarity	NPD9374	Approved
0.6488	Remote Similarity	NPD1730	Discontinued
0.6467	Remote Similarity	NPD9373	Approved
0.6433	Remote Similarity	NPD9084	Phase 2
0.6429	Remote Similarity	NPD307	Approved
0.6429	Remote Similarity	NPD171	Discontinued
0.642	Remote Similarity	NPD9083	Clinical (unspecified phase)
0.6385	Remote Similarity	NPD5627	Approved
0.6378	Remote Similarity	NPD1046	Clinical (unspecified phase)
0.6369	Remote Similarity	NPD798	Discontinued
0.6368	Remote Similarity	NPD2152	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD1808	Phase 1
0.6355	Remote Similarity	NPD2903	Clinical (unspecified phase)
0.6355	Remote Similarity	NPD2902	Phase 2
0.6348	Remote Similarity	NPD2593	Clinical (unspecified phase)
0.6341	Remote Similarity	NPD1120	Approved
0.6341	Remote Similarity	NPD1121	Approved
0.6335	Remote Similarity	NPD8829	Clinical (unspecified phase)
0.6316	Remote Similarity	NPD775	Approved
0.6306	Remote Similarity	NPD5171	Clinical (unspecified phase)
0.6296	Remote Similarity	NPD282	Approved
0.628	Remote Similarity	NPD1119	Phase 2
0.6272	Remote Similarity	NPD9704	Approved
0.6264	Remote Similarity	NPD9605	Phase 3
0.6258	Remote Similarity	NPD547	Clinical (unspecified phase)
0.6232	Remote Similarity	NPD5080	Phase 2
0.6231	Remote Similarity	NPD5486	Discontinued
0.6216	Remote Similarity	NPD8836	Approved
0.6207	Remote Similarity	NPD353	Discontinued
0.6184	Remote Similarity	NPD5079	Phase 2
0.6178	Remote Similarity	NPD1063	Phase 2
0.6175	Remote Similarity	NPD7502	Clinical (unspecified phase)
0.6169	Remote Similarity	NPD9584	Phase 2
0.6168	Remote Similarity	NPD799	Phase 1
0.6167	Remote Similarity	NPD5768	Phase 2
0.6159	Remote Similarity	NPD545	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD2253	Discontinued
0.6139	Remote Similarity	NPD5458	Discontinued
0.6133	Remote Similarity	NPD1816	Clinical (unspecified phase)
0.6114	Remote Similarity	NPD7842	Phase 2
0.6111	Remote Similarity	NPD1127	Approved
0.6111	Remote Similarity	NPD1128	Approved
0.6095	Remote Similarity	NPD1118	Discontinued
0.609	Remote Similarity	NPD8831	Approved
0.609	Remote Similarity	NPD8833	Approved
0.6087	Remote Similarity	NPD281	Approved
0.6038	Remote Similarity	NPD6381	Phase 2
0.6012	Remote Similarity	NPD6112	Approved
0.5975	Remote Similarity	NPD9409	Discontinued
0.5974	Remote Similarity	NPD9375	Discontinued
0.593	Remote Similarity	NPD1117	Clinical (unspecified phase)
0.5903	Remote Similarity	NPD8250	Phase 2
0.5882	Remote Similarity	NPD6840	Approved
0.587	Remote Similarity	NPD1122	Clinical (unspecified phase)
0.5869	Remote Similarity	NPD4555	Clinical (unspecified phase)
0.5858	Remote Similarity	NPD535	Approved
0.5854	Remote Similarity	NPD515	Phase 1
0.5849	Remote Similarity	NPD9360	Approved
0.5825	Remote Similarity	NPD2457	Phase 2
0.5825	Remote Similarity	NPD2456	Phase 2
0.5818	Remote Similarity	NPD1356	Approved
0.5818	Remote Similarity	NPD1355	Clinical (unspecified phase)
0.5818	Remote Similarity	NPD1354	Approved
0.5805	Remote Similarity	NPD5342	Clinical (unspecified phase)
0.5804	Remote Similarity	NPD5172	Phase 2
0.5802	Remote Similarity	NPD8830	Phase 3
0.5801	Remote Similarity	NPD1017	Clinical (unspecified phase)
0.5798	Remote Similarity	NPD6023	Discontinued
0.5789	Remote Similarity	NPD9626	Clinical (unspecified phase)
0.5786	Remote Similarity	NPD1368	Approved
0.5765	Remote Similarity	NPD2963	Phase 1
0.5759	Remote Similarity	NPD757	Phase 3
0.5741	Remote Similarity	NPD2221	Clinical (unspecified phase)
0.5735	Remote Similarity	NPD4599	Clinical (unspecified phase)
0.5733	Remote Similarity	NPD3849	Clinical (unspecified phase)
0.5728	Remote Similarity	NPD4715	Clinical (unspecified phase)
0.5728	Remote Similarity	NPD4713	Clinical (unspecified phase)
0.5728	Remote Similarity	NPD4714	Approved
0.5728	Remote Similarity	NPD34	Approved
0.5724	Remote Similarity	NPD341	Approved
0.5724	Remote Similarity	NPD340	Approved
0.5722	Remote Similarity	NPD3593	Approved
0.5721	Remote Similarity	NPD796	Phase 2
0.5707	Remote Similarity	NPD3108	Clinical (unspecified phase)
0.5685	Remote Similarity	NPD3913	Clinical (unspecified phase)
0.5685	Remote Similarity	NPD2591	Phase 2
0.5676	Remote Similarity	NPD5935	Discontinued
0.5663	Remote Similarity	NPD1085	Approved
0.5663	Remote Similarity	NPD1775	Approved
0.5654	Remote Similarity	NPD4089	Clinical (unspecified phase)
0.5652	Remote Similarity	NPD237	Clinical (unspecified phase)
0.5636	Remote Similarity	NPD9544	Approved
0.5636	Remote Similarity	NPD78	Approved
0.5636	Remote Similarity	NPD579	Clinical (unspecified phase)
0.5602	Remote Similarity	NPD4812	Phase 1

Structure

CID195140 OpenBabel06191715582D 25 28 0 0 1 0 0 0 0 0999 V2000 -2.9508 0.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1748 0.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6748 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5057 0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6967 -0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 -0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9941 -1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 2.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5921 0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 0.1045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9941 0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 1.0827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3364 1.5827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8601 0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 0.9135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8601 -0.5477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 -0.5477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 1.9305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7261 0.9523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 1.1215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1160 1.4894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2319 2.5772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6418 -0.4307 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 5 9 1 0 0 0 0 6 25 1 0 0 0 0 7 17 2 0 0 0 0 7 18 1 0 0 0 0 8 19 2 0 0 0 0 8 21 1 0 0 0 0 9 20 1 0 0 0 0 10 6 1 6 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 1 0 0 0 13 16 1 0 0 0 0 13 23 1 1 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 16 21 1 6 0 0 0 16 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10248282
ChEMBL	CHEMBL2113468
ZINC

Physicochemical Properties

Molecular Weight:	365.15
ALogP:	-1.9988
MLogP:	2.23
XLogP:	1.156
# Rotatable Bonds:	8
Polar Surface Area:	130.62
# H-Bond Aceptor:	8
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	25

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