NPASS Natural Product

Natural Product: NPC328479

Natural Product ID:	NPC328479
Common Name:	5'-(Aminopropylthio)-5'-Deoxy-Adenosine
IUPAC Name:	(2S,3S,4R,5R)-2-(3-aminopropylsulfanylmethyl)-5-(6-aminopurin-9-yl)oxolane-3,4-diol
Synonyms:
Molecular Formula:	C13H20N6O3S
Standard InCHIKey:	FUSRAALGPJJIRO-QYVSTXNMSA-N
Standard InCHI:	InChI=1S/C13H20N6O3S/c14-2-1-3-23-4-7-9(20)10(21)13(22-7)19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,13,20-21H,1-4,14H2,(H2,15,16,17)/t7-,9-,10-,13-/m1/s1
Canonical SMILES:	NCCCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
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
NPO8923	Ariopsis felis	Species	Ariidae	Eukaryota				PMID[942371]

Biological Activity

Activity Type	# Activity
IC50	6
Ki	2
Others	2

Activity Type	# Activity
Individual Protein	4
Organism	4
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	IC50	>	100000	nM	17954686
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	IC50	=	72500	nM	17954686
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	IC50	=	15750	nM	17954686
NPT2	Others	Unspecified		Activity	=	46	%	17954686
NPT2	Others	Unspecified		Activity	=	60	%	17954686
NPT2752	Individual Protein	DNA (cytosine-5)-methyltransferase 1	Homo sapiens	IC50	>	45000	nM	19364644
NPT3537	Individual Protein	DNA (cytosine-5)-methyltransferase 3B	Homo sapiens	IC50	=	17000	nM	19364644
NPT6098	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-79 specific	Homo sapiens	Ki	=	100000	nM	22924785
NPT6098	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-79 specific	Homo sapiens	Ki	=	100000	nM	23879463

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 NPC328479 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	476
0.1-0.2	23457
0.2-0.3	3922
0.3-0.4	2413
0.4-0.5	424
0.5-0.6	86
0.6-0.7	38
0.7-0.8	32
0.8-0.85	21
0.85-0.9	15
0.9-0.95	3
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9643	High Similarity	NPC136349
0.9517	High Similarity	NPC195140
0.9329	High Similarity	NPC324484
0.9267	High Similarity	NPC325906
0.9071	High Similarity	NPC317821
0.8819	High Similarity	NPC156461
0.8819	High Similarity	NPC107374
0.8819	High Similarity	NPC21448
0.8811	High Similarity	NPC229974
0.8803	High Similarity	NPC161659
0.8803	High Similarity	NPC209525
0.8759	High Similarity	NPC164665
0.8759	High Similarity	NPC189068
0.8699	High Similarity	NPC269827
0.8699	High Similarity	NPC219313
0.8699	High Similarity	NPC309832
0.8681	High Similarity	NPC314152
0.8601	High Similarity	NPC129756
0.8553	High Similarity	NPC239737
0.8533	High Similarity	NPC472816
0.8467	Intermediate Similarity	NPC185991
0.8467	Intermediate Similarity	NPC85689
0.8467	Intermediate Similarity	NPC211025
0.8421	Intermediate Similarity	NPC174802
0.8411	Intermediate Similarity	NPC321814
0.8389	Intermediate Similarity	NPC121222
0.8355	Intermediate Similarity	NPC130586
0.8355	Intermediate Similarity	NPC212551
0.8355	Intermediate Similarity	NPC164952
0.8355	Intermediate Similarity	NPC302778
0.8344	Intermediate Similarity	NPC161224
0.8312	Intermediate Similarity	NPC316618
0.8312	Intermediate Similarity	NPC226245
0.8278	Intermediate Similarity	NPC150853
0.8276	Intermediate Similarity	NPC33996
0.8247	Intermediate Similarity	NPC224076
0.817	Intermediate Similarity	NPC207633
0.816	Intermediate Similarity	NPC189261
0.8075	Intermediate Similarity	NPC290959
0.805	Intermediate Similarity	NPC323091
0.8013	Intermediate Similarity	NPC52238
0.7962	Intermediate Similarity	NPC313754
0.7962	Intermediate Similarity	NPC54320
0.7962	Intermediate Similarity	NPC311197
0.777	Intermediate Similarity	NPC320818
0.7665	Intermediate Similarity	NPC326529
0.7636	Intermediate Similarity	NPC326082
0.7625	Intermediate Similarity	NPC93365
0.7622	Intermediate Similarity	NPC261595
0.7619	Intermediate Similarity	NPC319100
0.7619	Intermediate Similarity	NPC324198
0.7576	Intermediate Similarity	NPC321458
0.7576	Intermediate Similarity	NPC324033
0.7456	Intermediate Similarity	NPC313897
0.7351	Intermediate Similarity	NPC262926
0.7315	Intermediate Similarity	NPC104011
0.7303	Intermediate Similarity	NPC61198
0.7257	Intermediate Similarity	NPC24589
0.7232	Intermediate Similarity	NPC282458
0.7232	Intermediate Similarity	NPC78941
0.716	Intermediate Similarity	NPC321052
0.7134	Intermediate Similarity	NPC315642
0.7134	Intermediate Similarity	NPC74306
0.7105	Intermediate Similarity	NPC324009
0.7097	Intermediate Similarity	NPC30326
0.707	Intermediate Similarity	NPC186619
0.7059	Intermediate Similarity	NPC319221
0.7044	Intermediate Similarity	NPC274384
0.7044	Intermediate Similarity	NPC317746
0.7044	Intermediate Similarity	NPC89147
0.7039	Intermediate Similarity	NPC313514
0.7	Intermediate Similarity	NPC232408
0.7	Intermediate Similarity	NPC64705
0.6981	Remote Similarity	NPC251233
0.6981	Remote Similarity	NPC211820
0.6981	Remote Similarity	NPC318590
0.6937	Remote Similarity	NPC177169
0.6883	Remote Similarity	NPC57279
0.6863	Remote Similarity	NPC246193
0.6829	Remote Similarity	NPC326694
0.6772	Remote Similarity	NPC276373
0.6757	Remote Similarity	NPC327579
0.6737	Remote Similarity	NPC5802
0.6705	Remote Similarity	NPC33382
0.6702	Remote Similarity	NPC157821
0.6667	Remote Similarity	NPC168702
0.6667	Remote Similarity	NPC476564
0.6667	Remote Similarity	NPC125659
0.6628	Remote Similarity	NPC14590
0.6591	Remote Similarity	NPC222174
0.6571	Remote Similarity	NPC174114
0.6571	Remote Similarity	NPC87981
0.6536	Remote Similarity	NPC248007
0.6474	Remote Similarity	NPC321393
0.6438	Remote Similarity	NPC312187
0.6438	Remote Similarity	NPC4837
0.6433	Remote Similarity	NPC287876
0.6369	Remote Similarity	NPC14330
0.634	Remote Similarity	NPC139776
0.6324	Remote Similarity	NPC250178
0.6319	Remote Similarity	NPC18335
0.6279	Remote Similarity	NPC472834
0.6184	Remote Similarity	NPC189314
0.6103	Remote Similarity	NPC160666
0.6093	Remote Similarity	NPC313547
0.6078	Remote Similarity	NPC68938
0.6071	Remote Similarity	NPC217656
0.6051	Remote Similarity	NPC109322
0.6038	Remote Similarity	NPC107160
0.603	Remote Similarity	NPC103388
0.6	Remote Similarity	NPC164845
0.5953	Remote Similarity	NPC21461
0.5941	Remote Similarity	NPC89139
0.5939	Remote Similarity	NPC150447
0.593	Remote Similarity	NPC244700
0.5928	Remote Similarity	NPC296437
0.5893	Remote Similarity	NPC470266
0.5886	Remote Similarity	NPC5707
0.5872	Remote Similarity	NPC158055
0.5824	Remote Similarity	NPC476528
0.5824	Remote Similarity	NPC476433
0.5822	Remote Similarity	NPC324815
0.5789	Remote Similarity	NPC476013
0.5789	Remote Similarity	NPC476522
0.5789	Remote Similarity	NPC476520
0.5789	Remote Similarity	NPC474986
0.5787	Remote Similarity	NPC472833
0.5781	Remote Similarity	NPC265111
0.578	Remote Similarity	NPC476408
0.5756	Remote Similarity	NPC476521
0.5752	Remote Similarity	NPC315126
0.5752	Remote Similarity	NPC314774
0.5743	Remote Similarity	NPC476561
0.5737	Remote Similarity	NPC473585
0.5714	Remote Similarity	NPC180493
0.5691	Remote Similarity	NPC18308
0.5691	Remote Similarity	NPC472832
0.5667	Remote Similarity	NPC476099
0.5629	Remote Similarity	NPC119133
0.5608	Remote Similarity	NPC293163
0.56	Remote Similarity	NPC59314

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC328479 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	138
0.1-0.2	2078
0.2-0.3	3273
0.3-0.4	2254
0.4-0.5	1085
0.5-0.6	201
0.6-0.7	69
0.7-0.8	33
0.8-0.85	15
0.85-0.9	12
0.9-0.95	2
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9643	High Similarity	NPD548	Clinical (unspecified phase)
0.9267	High Similarity	NPD1776	Approved
0.9267	High Similarity	NPD1777	Approved
0.8819	High Similarity	NPD249	Approved
0.8819	High Similarity	NPD250	Approved
0.8725	High Similarity	NPD1369	Phase 2
0.8725	High Similarity	NPD1750	Clinical (unspecified phase)
0.8699	High Similarity	NPD186	Discovery
0.8699	High Similarity	NPD195	Approved
0.8681	High Similarity	NPD185	Approved
0.8562	High Similarity	NPD166	Approved
0.8553	High Similarity	NPD2646	Discontinued
0.8553	High Similarity	NPD2624	Phase 2
0.8553	High Similarity	NPD1732	Phase 3
0.8542	High Similarity	NPD193	Suspended
0.8477	Intermediate Similarity	NPD3107	Discontinued
0.8467	Intermediate Similarity	NPD283	Approved
0.8447	Intermediate Similarity	NPD1412	Clinical (unspecified phase)
0.8421	Intermediate Similarity	NPD339	Approved
0.8355	Intermediate Similarity	NPD242	Approved
0.8355	Intermediate Similarity	NPD338	Approved
0.8247	Intermediate Similarity	NPD169	Phase 2
0.8214	Intermediate Similarity	NPD2631	Clinical (unspecified phase)
0.8214	Intermediate Similarity	NPD2632	Approved
0.8214	Intermediate Similarity	NPD2630	Approved
0.8169	Intermediate Similarity	NPD248	Discontinued
0.8095	Intermediate Similarity	NPD6417	Clinical (unspecified phase)
0.8028	Intermediate Similarity	NPD870	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD214	Approved
0.8	Intermediate Similarity	NPD213	Clinical (unspecified phase)
0.7962	Intermediate Similarity	NPD218	Approved
0.7962	Intermediate Similarity	NPD217	Approved
0.7962	Intermediate Similarity	NPD220	Clinical (unspecified phase)
0.7962	Intermediate Similarity	NPD216	Approved
0.7962	Intermediate Similarity	NPD219	Phase 3
0.7901	Intermediate Similarity	NPD2647	Phase 3
0.773	Intermediate Similarity	NPD7988	Suspended
0.7665	Intermediate Similarity	NPD5666	Phase 2
0.7625	Intermediate Similarity	NPD546	Clinical (unspecified phase)
0.7622	Intermediate Similarity	NPD247	Clinical (unspecified phase)
0.7619	Intermediate Similarity	NPD4171	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD4716	Approved
0.7473	Intermediate Similarity	NPD4495	Phase 1
0.7442	Intermediate Similarity	NPD4744	Clinical (unspecified phase)
0.7439	Intermediate Similarity	NPD3083	Approved
0.7432	Intermediate Similarity	NPD9632	Phase 3
0.7378	Intermediate Similarity	NPD516	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD7158	Phase 1
0.7365	Intermediate Similarity	NPD9633	Phase 3
0.7356	Intermediate Similarity	NPD1692	Approved
0.7303	Intermediate Similarity	NPD252	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD9408	Phase 3
0.7273	Intermediate Similarity	NPD5684	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD5682	Phase 3
0.7273	Intermediate Similarity	NPD5683	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD3708	Phase 2
0.7237	Intermediate Similarity	NPD194	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD231	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD582	Approved
0.7115	Intermediate Similarity	NPD549	Approved
0.7095	Intermediate Similarity	NPD207	Discontinued
0.7055	Intermediate Similarity	NPD536	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD7138	Phase 2
0.6899	Remote Similarity	NPD3695	Approved
0.6899	Remote Similarity	NPD3696	Approved
0.6839	Remote Similarity	NPD209	Clinical (unspecified phase)
0.6829	Remote Similarity	NPD3085	Phase 1
0.6803	Remote Similarity	NPD9606	Approved
0.6788	Remote Similarity	NPD3086	Phase 3
0.6757	Remote Similarity	NPD9607	Approved
0.6754	Remote Similarity	NPD2965	Clinical (unspecified phase)
0.6746	Remote Similarity	NPD4074	Clinical (unspecified phase)
0.6719	Remote Similarity	NPD2877	Clinical (unspecified phase)
0.6719	Remote Similarity	NPD2876	Phase 3
0.6688	Remote Similarity	NPD9484	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD1730	Discontinued
0.6685	Remote Similarity	NPD4054	Clinical (unspecified phase)
0.6649	Remote Similarity	NPD2824	Phase 2
0.6626	Remote Similarity	NPD171	Discontinued
0.6624	Remote Similarity	NPD1058	Discontinued
0.6599	Remote Similarity	NPD9374	Approved
0.6575	Remote Similarity	NPD9373	Approved
0.6564	Remote Similarity	NPD4240	Approved
0.6545	Remote Similarity	NPD7531	Clinical (unspecified phase)
0.6543	Remote Similarity	NPD1431	Approved
0.6543	Remote Similarity	NPD1430	Approved
0.6536	Remote Similarity	NPD9084	Phase 2
0.6533	Remote Similarity	NPD307	Approved
0.651	Remote Similarity	NPD4458	Phase 2
0.651	Remote Similarity	NPD4459	Clinical (unspecified phase)
0.6494	Remote Similarity	NPD527	Clinical (unspecified phase)
0.6464	Remote Similarity	NPD1046	Clinical (unspecified phase)
0.645	Remote Similarity	NPD9605	Phase 3
0.6433	Remote Similarity	NPD8829	Clinical (unspecified phase)
0.6432	Remote Similarity	NPD2903	Clinical (unspecified phase)
0.6432	Remote Similarity	NPD2902	Phase 2
0.6415	Remote Similarity	NPD9083	Clinical (unspecified phase)
0.6392	Remote Similarity	NPD282	Approved
0.6375	Remote Similarity	NPD1119	Phase 2
0.6364	Remote Similarity	NPD2152	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD798	Discontinued
0.6364	Remote Similarity	NPD9704	Approved
0.6319	Remote Similarity	NPD8836	Approved
0.6267	Remote Similarity	NPD9584	Phase 2
0.6258	Remote Similarity	NPD1808	Phase 1
0.6258	Remote Similarity	NPD799	Phase 1
0.6257	Remote Similarity	NPD1063	Phase 2
0.625	Remote Similarity	NPD545	Clinical (unspecified phase)
0.625	Remote Similarity	NPD547	Clinical (unspecified phase)
0.6235	Remote Similarity	NPD1121	Approved
0.6235	Remote Similarity	NPD1120	Approved
0.6213	Remote Similarity	NPD775	Approved
0.6203	Remote Similarity	NPD1127	Approved
0.6203	Remote Similarity	NPD1128	Approved
0.6199	Remote Similarity	NPD353	Discontinued
0.6184	Remote Similarity	NPD8831	Approved
0.6184	Remote Similarity	NPD8833	Approved
0.6178	Remote Similarity	NPD281	Approved
0.6158	Remote Similarity	NPD2593	Clinical (unspecified phase)
0.615	Remote Similarity	NPD5627	Approved
0.6145	Remote Similarity	NPD2253	Discontinued
0.6142	Remote Similarity	NPD5486	Discontinued
0.6122	Remote Similarity	NPD1816	Clinical (unspecified phase)
0.6098	Remote Similarity	NPD6112	Approved
0.6084	Remote Similarity	NPD1118	Discontinued
0.6081	Remote Similarity	NPD5171	Clinical (unspecified phase)
0.6068	Remote Similarity	NPD5080	Phase 2
0.6067	Remote Similarity	NPD9375	Discontinued
0.6065	Remote Similarity	NPD9409	Discontinued
0.605	Remote Similarity	NPD5458	Discontinued
0.6029	Remote Similarity	NPD6381	Phase 2
0.6019	Remote Similarity	NPD5079	Phase 2
0.5978	Remote Similarity	NPD5768	Phase 2
0.5945	Remote Similarity	NPD7502	Clinical (unspecified phase)
0.5939	Remote Similarity	NPD535	Approved
0.5938	Remote Similarity	NPD515	Phase 1
0.592	Remote Similarity	NPD7842	Phase 2
0.5917	Remote Similarity	NPD1117	Clinical (unspecified phase)
0.5886	Remote Similarity	NPD8830	Phase 3
0.5878	Remote Similarity	NPD9626	Clinical (unspecified phase)
0.5876	Remote Similarity	NPD1017	Clinical (unspecified phase)
0.5872	Remote Similarity	NPD6840	Approved
0.5856	Remote Similarity	NPD1122	Clinical (unspecified phase)
0.5833	Remote Similarity	NPD9360	Approved
0.5811	Remote Similarity	NPD341	Approved
0.5811	Remote Similarity	NPD340	Approved
0.5802	Remote Similarity	NPD1354	Approved
0.5802	Remote Similarity	NPD1356	Approved
0.5802	Remote Similarity	NPD1355	Clinical (unspecified phase)
0.5787	Remote Similarity	NPD6023	Discontinued
0.5784	Remote Similarity	NPD796	Phase 2
0.5769	Remote Similarity	NPD1368	Approved
0.5752	Remote Similarity	NPD8250	Phase 2
0.5742	Remote Similarity	NPD757	Phase 3
0.5741	Remote Similarity	NPD1775	Approved
0.5741	Remote Similarity	NPD9696	Approved
0.5741	Remote Similarity	NPD1085	Approved
0.5723	Remote Similarity	NPD2221	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD9544	Approved
0.5714	Remote Similarity	NPD78	Approved
0.5708	Remote Similarity	NPD4555	Clinical (unspecified phase)
0.567	Remote Similarity	NPD3913	Clinical (unspecified phase)
0.5648	Remote Similarity	NPD2456	Phase 2
0.5648	Remote Similarity	NPD2457	Phase 2
0.5637	Remote Similarity	NPD4713	Clinical (unspecified phase)
0.5637	Remote Similarity	NPD4714	Approved
0.5637	Remote Similarity	NPD34	Approved
0.5637	Remote Similarity	NPD4715	Clinical (unspecified phase)
0.5633	Remote Similarity	NPD237	Clinical (unspecified phase)
0.5633	Remote Similarity	NPD578	Discontinued
0.5629	Remote Similarity	NPD9291	Approved
0.5617	Remote Similarity	NPD579	Clinical (unspecified phase)
0.5608	Remote Similarity	NPD3108	Clinical (unspecified phase)
0.5607	Remote Similarity	NPD5342	Clinical (unspecified phase)
0.56	Remote Similarity	NPD8837	Clinical (unspecified phase)

Structure

CID328479 OpenBabel06191716202D 23 25 0 0 1 0 0 0 0 0999 V2000 -3.9290 0.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2380 1.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9508 0.5204 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 -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 -5.2161 1.8872 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 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 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 2 1 0 0 0 0 1 3 1 0 0 0 0 2 14 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 16 2 0 0 0 0 5 17 1 0 0 0 0 6 18 2 0 0 0 0 6 19 1 0 0 0 0 7 4 1 6 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 1 0 0 0 10 13 1 0 0 0 0 10 21 1 1 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 13 19 1 6 0 0 0 13 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	171251
ChEMBL	CHEMBL538693
ZINC

Physicochemical Properties

Molecular Weight:	340.13
ALogP:	-2.2429
MLogP:	1.79
XLogP:	-0.976
# Rotatable Bonds:	10
Polar Surface Area:	170.63
# H-Bond Aceptor:	9
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	23

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