NPASS Natural Product

Natural Product: NPC130586

Natural Product ID:	NPC130586
Common Name:	Adenosine Diphosphate
IUPAC Name:	[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
Synonyms:	ADP
Molecular Formula:	C10H15N5O10P2
Standard InCHIKey:	XTWYTFMLZFPYCI-KQYNXXCUSA-N
Standard InCHI:	InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Canonical SMILES:	O[C@@H]1[C@@H](COP(=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria		PMID[21988831]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood	Geigy Scientific Tables, 8th Rev edition. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp., Basel, Switzerland c1981-1992.
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	saliva	DOI[10.1007/s11306-012-0464-y]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota		DOI[10.1038/nbt.2488]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine	PMID[24023812]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	cytoplasm	PMID[15882454]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	cerebrospinal fluid	PMID[15993662]
NPO20338	Mus musculus	Species	Muridae	Eukaryota		PMID[19425150]
NPO30171	Lentinus edodes	Species	Lentinaceae	Eukaryota		TCM_Taiwan*

Biological Activity

Activity Type	# Activity
EC50	22
IC50	16
Kd	14
Ki	4
Others	38
Potency	7

Activity Type	# Activity
Cell Line	2
Individual Protein	65
Others	30
Protein Family	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT4492	Individual Protein	P2Y purinoceptor 1	Meleagris gallopavo	EC50	=	8000	nM	12213051
NPT3826	Individual Protein	Purinergic receptor P2Y2	Homo sapiens	EC50	>	100000	nM	12213051
NPT4493	Individual Protein	Purinergic receptor P2Y12	Rattus norvegicus	EC50	=	69	nM	12213051
NPT2674	Individual Protein	P2X purinoceptor 1	Homo sapiens	EC50	=	10000	nM	12213051
NPT2670	Individual Protein	P2X purinoceptor 2	Homo sapiens	EC50	>	100000	nM	12213051
NPT2675	Individual Protein	P2X purinoceptor 3	Homo sapiens	EC50	>	100000	nM	12213051
NPT2671	Individual Protein	P2X purinoceptor 4	Rattus norvegicus	EC50	=	28000	nM	12213051
NPT4494	Individual Protein	P2X purinoceptor 5	Rattus norvegicus	EC50	=	18000	nM	12213051
NPT4495	Individual Protein	P2X purinoceptor 6	Rattus norvegicus	EC50	=	11000	nM	12213051
NPT3541	Protein Family	Phosphatidylinositol 4-kinase, PI4K	Homo sapiens	IC50	=	145300	nM	2165159
NPT3541	Protein Family	Phosphatidylinositol 4-kinase, PI4K	Homo sapiens	Ki	=	100100	nM	2165159
NPT4497	Individual Protein	HPr kinase	Bacillus subtilis (strain 168)	EC50	=	4300000	nM	15084125
NPT2	Others	Unspecified		EC50	=	7400000	nM	15084125
NPT2	Others	Unspecified		Activity	=	0.9		15084125
NPT2	Others	Unspecified		Activity	=	1.4		15084125
NPT2	Others	Unspecified		Kd	=	10000	nM	9089334
NPT2	Others	Unspecified		Activity	=	34		15828813
NPT4500	Individual Protein	Heat shock protein 90 beta	Canis lupus familiaris	EC50	=	21000	nM	16854066
NPT2264	Protein Family	Heat shock protein HSP90	Homo sapiens	EC50	=	87000	nM	16854066
NPT3582	Individual Protein	Ketopantoate reductase	Escherichia coli K-12	Kd	=	360000	nM	16884311
NPT3582	Individual Protein	Ketopantoate reductase	Escherichia coli K-12	Ki	=	1050000	nM	16884311
NPT1391	Individual Protein	Pyrimidinergic receptor P2Y6	Homo sapiens	Ratio EC50	>	7000		16942026
NPT3826	Individual Protein	Purinergic receptor P2Y2	Homo sapiens	Ratio EC50	=	1.7		16942026
NPT918	Individual Protein	Heat shock protein HSP 90-alpha	Homo sapiens	EC50	=	120000	nM	16797988
NPT1391	Individual Protein	Pyrimidinergic receptor P2Y6	Homo sapiens	EC50	=	65000	nM	16942026
NPT2	Others	Unspecified		Activity	=	2500	nmol/min/mg	17353236
NPT2	Others	Unspecified		Activity	=	2.5	nmol	17353236
NPT2	Others	Unspecified		Activity	=	3.6	nmol/min/mg	17353236
NPT2	Others	Unspecified		Activity	=	1060	nmol/min/mg	17353236
NPT2	Others	Unspecified		Activity	=	0.3	%	17410128
NPT4492	Individual Protein	P2Y purinoceptor 1	Meleagris gallopavo	EC50	=	100	nM	18760862
NPT2	Others	Unspecified		IC50	=	500	nM	19256508
NPT2	Others	Unspecified		Kd	=	500	nM	19256508
NPT2	Others	Unspecified		IC50	>	400000	nM	19256508
NPT2	Others	Unspecified		Kd	=	4300	nM	19678707
NPT2	Others	Unspecified		Kd	=	7300	nM	19678707
NPT2	Others	Unspecified		Kd	=	20000	nM	19678707
NPT2	Others	Unspecified		Ratio	=	5		19678707
NPT1601	Individual Protein	5'-nucleotidase	Rattus norvegicus	Ki	=	0.91	nM	20146483
NPT3825	Individual Protein	Purinergic receptor P2Y1	Homo sapiens	EC50	=	14	nM	20175517
NPT832	Individual Protein	Kinesin-like protein 1	Homo sapiens	Activity	=	4	nanometer2/sec	16892050
NPT832	Individual Protein	Kinesin-like protein 1	Homo sapiens	Activity	=	771	nanometer2/sec	16892050
NPT4502	Individual Protein	Heat shock cognate 71 kDa protein	Bos taurus	Kd	=	110	nM	20608738
NPT2604	Individual Protein	Heat shock cognate 71 kDa protein	Homo sapiens	Kd	=	260	nM	20608738
NPT2628	Individual Protein	Luciferase	Photuris pennsylvanica	Potency	=	5011.9	nM	PubChem BioAssay data set
NPT53	Individual Protein	4'-phosphopantetheinyl transferase ffp	Bacillus subtilis	Potency	=	50118.7	nM	PubChem BioAssay data set
NPT583	Individual Protein	Inositol monophosphatase 1	Rattus norvegicus	Potency	=	28183.8	nM	PubChem BioAssay data set
NPT1224	Individual Protein	Glyceraldehyde-3-phosphate dehydrogenase liver	Homo sapiens	IC50	>	5000	nM	PubChem BioAssay data set
NPT2604	Individual Protein	Heat shock cognate 71 kDa protein	Homo sapiens	IC50	=	280	nM	PubChem BioAssay data set
NPT888	Individual Protein	78 kDa glucose-regulated protein	Homo sapiens	Kd	=	2170	nM	21526763
NPT2	Others	Unspecified		Kd	=	500	nM	21526763
NPT2	Others	Unspecified		Ki	=	110	nM	21526763
NPT888	Individual Protein	78 kDa glucose-regulated protein	Homo sapiens	Kd	=	3830	nM	21526763
NPT698	Individual Protein	Regulator of G-protein signaling 4	Homo sapiens	Potency		1191.7	nM	PubChem BioAssay data set
NPT681	Cell Line	PC-12	Rattus norvegicus	IC50	=	21000	nM	23751098
NPT2	Others	Unspecified		IC50	=	30000	nM	23751098
NPT2	Others	Unspecified		IC50	=	170000	nM	23751098
NPT3829	Individual Protein	Purinergic receptor P2Y11	Homo sapiens	EC50	=	1700	nM	23751098
NPT3825	Individual Protein	Purinergic receptor P2Y1	Homo sapiens	EC50	=	24	nM	23751098
NPT4504	Individual Protein	Endoplasmin	Homo sapiens	Activity	=	2.3	nM	23965125
NPT1429	Individual Protein	Heat shock protein HSP 90-beta	Homo sapiens	Activity	=	0.034	nM	23965125
NPT918	Individual Protein	Heat shock protein HSP 90-alpha	Homo sapiens	Activity	=	0.051	nM	23965125
NPT2264	Protein Family	Heat shock protein HSP90	Homo sapiens	Activity	=	0.041	nM	23965125
NPT4505	Individual Protein	Heat shock protein 75 kDa, mitochondrial	Homo sapiens	IC50	=	55594	nM	23965125
NPT4500	Individual Protein	Heat shock protein 90 beta	Canis lupus familiaris	IC50	=	11447	nM	23965125
NPT1429	Individual Protein	Heat shock protein HSP 90-beta	Homo sapiens	IC50	=	42159	nM	23965125
NPT918	Individual Protein	Heat shock protein HSP 90-alpha	Homo sapiens	IC50	=	59308	nM	23965125
NPT2	Others	Unspecified		Potency		35481.3	nM	PubChem BioAssay data set
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency		11220.2	nM	PubChem BioAssay data set
NPT1434	Individual Protein	Serine/threonine-protein kinase B-raf	Homo sapiens	Ratio	=	1.14		25611072
NPT1434	Individual Protein	Serine/threonine-protein kinase B-raf	Homo sapiens	Ratio	=	1.24		25611072
NPT1434	Individual Protein	Serine/threonine-protein kinase B-raf	Homo sapiens	Ratio	=	1.21		25611072
NPT1434	Individual Protein	Serine/threonine-protein kinase B-raf	Homo sapiens	Ratio	=	1.34		25611072
NPT1434	Individual Protein	Serine/threonine-protein kinase B-raf	Homo sapiens	Ratio	=	1.28		25611072
NPT1434	Individual Protein	Serine/threonine-protein kinase B-raf	Homo sapiens	Ratio	=	0.83		25611072
NPT1434	Individual Protein	Serine/threonine-protein kinase B-raf	Homo sapiens	Ratio	=	1.18		25611072
NPT1434	Individual Protein	Serine/threonine-protein kinase B-raf	Homo sapiens	Ratio	=	0.99		25611072
NPT1434	Individual Protein	Serine/threonine-protein kinase B-raf	Homo sapiens	Ratio	=	1.13		25611072
NPT1434	Individual Protein	Serine/threonine-protein kinase B-raf	Homo sapiens	Ratio	=	0.86		25611072
NPT1434	Individual Protein	Serine/threonine-protein kinase B-raf	Homo sapiens	Ratio	=	1.22		25611072
NPT1434	Individual Protein	Serine/threonine-protein kinase B-raf	Homo sapiens	Ratio	=	0.32		25611072
NPT1434	Individual Protein	Serine/threonine-protein kinase B-raf	Homo sapiens	Ratio	=	1.9		25611072
NPT1434	Individual Protein	Serine/threonine-protein kinase B-raf	Homo sapiens	Ratio	=	1.3		25611072
NPT1434	Individual Protein	Serine/threonine-protein kinase B-raf	Homo sapiens	Ratio	=	1.36		25611072
NPT1434	Individual Protein	Serine/threonine-protein kinase B-raf	Homo sapiens	Ratio	=	1.27		25611072
NPT1434	Individual Protein	Serine/threonine-protein kinase B-raf	Homo sapiens	Ratio	=	1.04		25611072
NPT1434	Individual Protein	Serine/threonine-protein kinase B-raf	Homo sapiens	Ratio	=	1.42		25611072
NPT2	Others	Unspecified		IC50	=	170000	nM	26447940
NPT3829	Individual Protein	Purinergic receptor P2Y11	Homo sapiens	EC50	=	1700	nM	26447940
NPT3825	Individual Protein	Purinergic receptor P2Y1	Homo sapiens	EC50	=	24	nM	26447940
NPT2	Others	Unspecified		IC50	=	30000	nM	26447940
NPT2	Others	Unspecified		Inhibition	=	40	%	26447940
NPT2	Others	Unspecified		IC50	=	250000	nM	26447940
NPT681	Cell Line	PC-12	Rattus norvegicus	IC50	=	21000	nM	26447940
NPT2	Others	Unspecified		EC50	=	19000	nM	26447940
NPT2604	Individual Protein	Heat shock cognate 71 kDa protein	Homo sapiens	Kd	=	323.59	nM	27119979
NPT2604	Individual Protein	Heat shock cognate 71 kDa protein	Homo sapiens	Kd	=	320	nM	27119979

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 NPC130586 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	627
0.1-0.2	22487
0.2-0.3	4738
0.3-0.4	2461
0.4-0.5	381
0.5-0.6	87
0.6-0.7	25
0.7-0.8	21
0.8-0.85	21
0.85-0.9	12
0.9-0.95	16
0.95-1	13

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC164952
0.9929	High Similarity	NPC174802
0.9857	High Similarity	NPC85689
0.9857	High Similarity	NPC185991
0.9857	High Similarity	NPC211025
0.979	High Similarity	NPC226245
0.9787	High Similarity	NPC321814
0.9718	High Similarity	NPC302778
0.9718	High Similarity	NPC212551
0.9716	High Similarity	NPC161224
0.9653	High Similarity	NPC316618
0.9643	High Similarity	NPC121222
0.9583	High Similarity	NPC224076
0.9459	High Similarity	NPC323091
0.9429	High Similarity	NPC107374
0.9429	High Similarity	NPC21448
0.9429	High Similarity	NPC156461
0.9362	High Similarity	NPC189068
0.9362	High Similarity	NPC164665
0.9296	High Similarity	NPC269827
0.9296	High Similarity	NPC219313
0.9296	High Similarity	NPC309832
0.9286	High Similarity	NPC229974
0.9143	High Similarity	NPC161659
0.9143	High Similarity	NPC209525
0.902	High Similarity	NPC324033
0.902	High Similarity	NPC321458
0.9014	High Similarity	NPC314152
0.9007	High Similarity	NPC317821
0.898	High Similarity	NPC472816
0.8974	High Similarity	NPC326529
0.8954	High Similarity	NPC261595
0.8917	High Similarity	NPC324198
0.8917	High Similarity	NPC319100
0.8917	High Similarity	NPC189261
0.8839	High Similarity	NPC326082
0.8742	High Similarity	NPC239737
0.8725	High Similarity	NPC207633
0.8671	High Similarity	NPC129756
0.8591	High Similarity	NPC150853
0.8523	High Similarity	NPC136349
0.8497	Intermediate Similarity	NPC313754
0.8497	Intermediate Similarity	NPC311197
0.8497	Intermediate Similarity	NPC54320
0.8472	Intermediate Similarity	NPC30326
0.8431	Intermediate Similarity	NPC52238
0.8378	Intermediate Similarity	NPC177169
0.8355	Intermediate Similarity	NPC328479
0.8345	Intermediate Similarity	NPC33996
0.8333	Intermediate Similarity	NPC320818
0.8322	Intermediate Similarity	NPC232408
0.8322	Intermediate Similarity	NPC64705
0.8311	Intermediate Similarity	NPC211820
0.8311	Intermediate Similarity	NPC251233
0.8311	Intermediate Similarity	NPC318590
0.8255	Intermediate Similarity	NPC317746
0.8255	Intermediate Similarity	NPC89147
0.8255	Intermediate Similarity	NPC274384
0.8176	Intermediate Similarity	NPC186619
0.8105	Intermediate Similarity	NPC326694
0.8089	Intermediate Similarity	NPC195140
0.8025	Intermediate Similarity	NPC93365
0.795	Intermediate Similarity	NPC324484
0.7914	Intermediate Similarity	NPC290959
0.7901	Intermediate Similarity	NPC325906
0.7838	Intermediate Similarity	NPC61198
0.7826	Intermediate Similarity	NPC14590
0.777	Intermediate Similarity	NPC262926
0.7658	Intermediate Similarity	NPC321052
0.7619	Intermediate Similarity	NPC313897
0.7584	Intermediate Similarity	NPC319221
0.7517	Intermediate Similarity	NPC324009
0.7514	Intermediate Similarity	NPC24589
0.7486	Intermediate Similarity	NPC282458
0.7486	Intermediate Similarity	NPC78941
0.7308	Intermediate Similarity	NPC74306
0.7308	Intermediate Similarity	NPC315642
0.7191	Intermediate Similarity	NPC313514
0.716	Intermediate Similarity	NPC33382
0.7118	Intermediate Similarity	NPC168702
0.7118	Intermediate Similarity	NPC125659
0.7035	Intermediate Similarity	NPC222174
0.7005	Intermediate Similarity	NPC276373
0.6968	Remote Similarity	NPC5802
0.6965	Remote Similarity	NPC107160
0.6931	Remote Similarity	NPC157821
0.6923	Remote Similarity	NPC321393
0.6863	Remote Similarity	NPC21461
0.6824	Remote Similarity	NPC327579
0.6763	Remote Similarity	NPC158055
0.6624	Remote Similarity	NPC57279
0.662	Remote Similarity	NPC476564
0.6603	Remote Similarity	NPC246193
0.6603	Remote Similarity	NPC104011
0.6535	Remote Similarity	NPC250178
0.6525	Remote Similarity	NPC174114
0.6525	Remote Similarity	NPC87981
0.6494	Remote Similarity	NPC248007
0.6395	Remote Similarity	NPC4837
0.6395	Remote Similarity	NPC312187
0.6327	Remote Similarity	NPC103388
0.6299	Remote Similarity	NPC139776
0.6289	Remote Similarity	NPC287876
0.6226	Remote Similarity	NPC160666
0.6226	Remote Similarity	NPC14330
0.6164	Remote Similarity	NPC18335
0.6149	Remote Similarity	NPC472834
0.6013	Remote Similarity	NPC109322
0.5935	Remote Similarity	NPC68938
0.5882	Remote Similarity	NPC164845
0.5849	Remote Similarity	NPC5707
0.5848	Remote Similarity	NPC217656
0.5844	Remote Similarity	NPC313547
0.5814	Remote Similarity	NPC89139
0.5799	Remote Similarity	NPC296437
0.5776	Remote Similarity	NPC180493
0.5765	Remote Similarity	NPC470266
0.5732	Remote Similarity	NPC189314
0.5714	Remote Similarity	NPC244700
0.5705	Remote Similarity	NPC476561
0.5698	Remote Similarity	NPC476433
0.5698	Remote Similarity	NPC476528
0.567	Remote Similarity	NPC265111
0.5667	Remote Similarity	NPC472833
0.5665	Remote Similarity	NPC476522
0.5665	Remote Similarity	NPC476520
0.5665	Remote Similarity	NPC474986
0.5665	Remote Similarity	NPC476013
0.5657	Remote Similarity	NPC476408
0.5632	Remote Similarity	NPC476521
0.5625	Remote Similarity	NPC473585

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC130586 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	153
0.1-0.2	2242
0.2-0.3	3446
0.3-0.4	2095
0.4-0.5	942
0.5-0.6	157
0.6-0.7	55
0.7-0.8	28
0.8-0.85	17
0.85-0.9	16
0.9-0.95	5
0.95-1	5

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD338	Approved
0.9929	High Similarity	NPD339	Approved
0.9857	High Similarity	NPD283	Approved
0.9718	High Similarity	NPD242	Approved
0.9583	High Similarity	NPD169	Phase 2
0.9429	High Similarity	NPD249	Approved
0.9429	High Similarity	NPD250	Approved
0.9296	High Similarity	NPD195	Approved
0.9296	High Similarity	NPD186	Discovery
0.9014	High Similarity	NPD185	Approved
0.8954	High Similarity	NPD247	Clinical (unspecified phase)
0.8919	High Similarity	NPD1750	Clinical (unspecified phase)
0.8919	High Similarity	NPD3107	Discontinued
0.8919	High Similarity	NPD1369	Phase 2
0.8917	High Similarity	NPD4171	Clinical (unspecified phase)
0.8889	High Similarity	NPD166	Approved
0.8873	High Similarity	NPD193	Suspended
0.8861	High Similarity	NPD1412	Clinical (unspecified phase)
0.8831	High Similarity	NPD7988	Suspended
0.875	High Similarity	NPD4716	Approved
0.8742	High Similarity	NPD2624	Phase 2
0.8742	High Similarity	NPD1732	Phase 3
0.8742	High Similarity	NPD2646	Discontinued
0.8696	High Similarity	NPD4744	Clinical (unspecified phase)
0.8636	High Similarity	NPD3083	Approved
0.8523	High Similarity	NPD548	Clinical (unspecified phase)
0.8497	Intermediate Similarity	NPD217	Approved
0.8497	Intermediate Similarity	NPD219	Phase 3
0.8497	Intermediate Similarity	NPD218	Approved
0.8497	Intermediate Similarity	NPD216	Approved
0.8497	Intermediate Similarity	NPD220	Clinical (unspecified phase)
0.8485	Intermediate Similarity	NPD6417	Clinical (unspecified phase)
0.8383	Intermediate Similarity	NPD2632	Approved
0.8383	Intermediate Similarity	NPD2630	Approved
0.8383	Intermediate Similarity	NPD2631	Clinical (unspecified phase)
0.8302	Intermediate Similarity	NPD2647	Phase 3
0.8301	Intermediate Similarity	NPD214	Approved
0.8301	Intermediate Similarity	NPD213	Clinical (unspecified phase)
0.8112	Intermediate Similarity	NPD248	Discontinued
0.8049	Intermediate Similarity	NPD5666	Phase 2
0.8042	Intermediate Similarity	NPD9633	Phase 3
0.8025	Intermediate Similarity	NPD546	Clinical (unspecified phase)
0.8013	Intermediate Similarity	NPD7158	Phase 1
0.7986	Intermediate Similarity	NPD9632	Phase 3
0.7958	Intermediate Similarity	NPD9408	Phase 3
0.7901	Intermediate Similarity	NPD1776	Approved
0.7901	Intermediate Similarity	NPD1777	Approved
0.7871	Intermediate Similarity	NPD3085	Phase 1
0.7862	Intermediate Similarity	NPD4074	Clinical (unspecified phase)
0.7847	Intermediate Similarity	NPD870	Clinical (unspecified phase)
0.7838	Intermediate Similarity	NPD252	Clinical (unspecified phase)
0.7821	Intermediate Similarity	NPD3086	Phase 3
0.7719	Intermediate Similarity	NPD1692	Approved
0.7654	Intermediate Similarity	NPD516	Clinical (unspecified phase)
0.7632	Intermediate Similarity	NPD3695	Approved
0.7632	Intermediate Similarity	NPD3696	Approved
0.7632	Intermediate Similarity	NPD549	Approved
0.763	Intermediate Similarity	NPD5682	Phase 3
0.763	Intermediate Similarity	NPD5683	Clinical (unspecified phase)
0.763	Intermediate Similarity	NPD5684	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD4054	Clinical (unspecified phase)
0.7533	Intermediate Similarity	NPD194	Clinical (unspecified phase)
0.7438	Intermediate Similarity	NPD536	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD582	Approved
0.7261	Intermediate Similarity	NPD4240	Approved
0.7215	Intermediate Similarity	NPD171	Discontinued
0.7205	Intermediate Similarity	NPD3708	Phase 2
0.7191	Intermediate Similarity	NPD7138	Phase 2
0.716	Intermediate Similarity	NPD353	Discontinued
0.7135	Intermediate Similarity	NPD1063	Phase 2
0.7012	Intermediate Similarity	NPD231	Clinical (unspecified phase)
0.6984	Remote Similarity	NPD2965	Clinical (unspecified phase)
0.6947	Remote Similarity	NPD2876	Phase 3
0.6947	Remote Similarity	NPD2877	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD5080	Phase 2
0.6909	Remote Similarity	NPD9605	Phase 3
0.6888	Remote Similarity	NPD5079	Phase 2
0.6875	Remote Similarity	NPD2824	Phase 2
0.6871	Remote Similarity	NPD9606	Approved
0.6824	Remote Similarity	NPD9607	Approved
0.6798	Remote Similarity	NPD1046	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD6840	Approved
0.6735	Remote Similarity	NPD2903	Clinical (unspecified phase)
0.6735	Remote Similarity	NPD2902	Phase 2
0.6688	Remote Similarity	NPD209	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD9409	Discontinued
0.6633	Remote Similarity	NPD4495	Phase 1
0.6624	Remote Similarity	NPD545	Clinical (unspecified phase)
0.6554	Remote Similarity	NPD9374	Approved
0.6552	Remote Similarity	NPD527	Clinical (unspecified phase)
0.6545	Remote Similarity	NPD1730	Discontinued
0.6531	Remote Similarity	NPD9373	Approved
0.6519	Remote Similarity	NPD547	Clinical (unspecified phase)
0.6494	Remote Similarity	NPD9084	Phase 2
0.649	Remote Similarity	NPD307	Approved
0.6456	Remote Similarity	NPD282	Approved
0.6438	Remote Similarity	NPD1119	Phase 2
0.6369	Remote Similarity	NPD775	Approved
0.633	Remote Similarity	NPD2152	Clinical (unspecified phase)
0.6303	Remote Similarity	NPD1431	Approved
0.6303	Remote Similarity	NPD2253	Discontinued
0.6303	Remote Similarity	NPD1430	Approved
0.6289	Remote Similarity	NPD8829	Clinical (unspecified phase)
0.6273	Remote Similarity	NPD1058	Discontinued
0.6273	Remote Similarity	NPD9083	Clinical (unspecified phase)
0.6243	Remote Similarity	NPD207	Discontinued
0.6225	Remote Similarity	NPD9584	Phase 2
0.6224	Remote Similarity	NPD4459	Clinical (unspecified phase)
0.6224	Remote Similarity	NPD4458	Phase 2
0.6213	Remote Similarity	NPD7531	Clinical (unspecified phase)
0.6164	Remote Similarity	NPD1127	Approved
0.6164	Remote Similarity	NPD8836	Approved
0.6164	Remote Similarity	NPD1128	Approved
0.6139	Remote Similarity	NPD281	Approved
0.6121	Remote Similarity	NPD799	Phase 1
0.6121	Remote Similarity	NPD1808	Phase 1
0.6077	Remote Similarity	NPD6381	Phase 2
0.6061	Remote Similarity	NPD6112	Approved
0.6048	Remote Similarity	NPD1118	Discontinued
0.604	Remote Similarity	NPD9417	Phase 3
0.604	Remote Similarity	NPD9416	Phase 3
0.6026	Remote Similarity	NPD9375	Discontinued
0.6013	Remote Similarity	NPD798	Discontinued
0.6	Remote Similarity	NPD1120	Approved
0.6	Remote Similarity	NPD1121	Approved
0.6	Remote Similarity	NPD535	Approved
0.5956	Remote Similarity	NPD9582	Phase 3
0.595	Remote Similarity	NPD5486	Discontinued
0.5946	Remote Similarity	NPD9626	Clinical (unspecified phase)
0.5944	Remote Similarity	NPD2593	Clinical (unspecified phase)
0.5939	Remote Similarity	NPD9484	Clinical (unspecified phase)
0.592	Remote Similarity	NPD4713	Clinical (unspecified phase)
0.592	Remote Similarity	NPD34	Approved
0.592	Remote Similarity	NPD4714	Approved
0.592	Remote Similarity	NPD4715	Clinical (unspecified phase)
0.5917	Remote Similarity	NPD7502	Clinical (unspecified phase)
0.5901	Remote Similarity	NPD515	Phase 1
0.5882	Remote Similarity	NPD1117	Clinical (unspecified phase)
0.5867	Remote Similarity	NPD8250	Phase 2
0.5867	Remote Similarity	NPD1816	Clinical (unspecified phase)
0.5862	Remote Similarity	NPD5458	Discontinued
0.5859	Remote Similarity	NPD691	Discontinued
0.5849	Remote Similarity	NPD8830	Phase 3
0.5833	Remote Similarity	NPD2450	Phase 2
0.5833	Remote Similarity	NPD2451	Phase 2
0.5833	Remote Similarity	NPD2452	Phase 2
0.5833	Remote Similarity	NPD2453	Phase 2
0.5822	Remote Similarity	NPD6036	Suspended
0.5806	Remote Similarity	NPD9406	Approved
0.5795	Remote Similarity	NPD7842	Phase 2
0.5776	Remote Similarity	NPD78	Approved
0.5776	Remote Similarity	NPD9544	Approved
0.5756	Remote Similarity	NPD796	Phase 2
0.5732	Remote Similarity	NPD8831	Approved
0.5732	Remote Similarity	NPD8833	Approved
0.5705	Remote Similarity	NPD757	Phase 3
0.5696	Remote Similarity	NPD9360	Approved
0.5683	Remote Similarity	NPD5768	Phase 2
0.5682	Remote Similarity	NPD5627	Approved
0.5681	Remote Similarity	NPD537	Phase 2
0.5681	Remote Similarity	NPD534	Phase 2
0.5644	Remote Similarity	NPD5665	Clinical (unspecified phase)
0.5633	Remote Similarity	NPD6351	Discovery
0.5633	Remote Similarity	NPD1368	Approved
0.5625	Remote Similarity	NPD3849	Clinical (unspecified phase)
0.561	Remote Similarity	NPD1775	Approved
0.561	Remote Similarity	NPD1085	Approved
0.5607	Remote Similarity	NPD4555	Clinical (unspecified phase)

Structure

CID130586 OpenBabel06191715492D 27 29 0 0 1 0 0 0 0 0999 V2000 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1694 -3.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9784 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7874 -1.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 -0.0055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8147 0.2024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4565 -2.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8092 -1.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.6636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4347 -1.9615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1475 -3.1204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5002 -2.5852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8919 -0.4317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 -0.7681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 0.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2215 1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 -1.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 12 2 0 0 0 0 2 13 1 0 0 0 0 3 14 2 0 0 0 0 3 15 1 0 0 0 0 4 1 1 6 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 1 0 0 0 7 10 1 0 0 0 0 7 17 1 1 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 15 1 6 0 0 0 10 24 1 0 0 0 0 18 26 1 0 0 0 0 19 26 1 0 0 0 0 20 26 2 0 0 0 0 21 27 1 0 0 0 0 22 27 2 0 0 0 0 23 27 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	6022
ChEMBL	CHEMBL14830
ZINC

Physicochemical Properties

Molecular Weight:	427.03
ALogP:	-2.4947
MLogP:	0.69
XLogP:	-4.696
# Rotatable Bonds:	12
Polar Surface Area:	252.22
# H-Bond Aceptor:	15
# H-Bond Donor:	6
# Rings:	3
# Heavy Atoms:	27

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