NPASS Natural Product

Natural Product: NPC152754

Natural Product ID:	NPC152754
Common Name:	Nuapapuin A Methyl Ester
IUPAC Name:	methyl (2R)-2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoate
Synonyms:	nuapapuin A methyl ester
Molecular Formula:	C20H34O4
Standard InCHIKey:	MRBQQESZUMBYBU-WRWLIDTKSA-N
Standard InCHI:	InChI=1S/C20H34O4/c1-14-8-7-11-19(3,4)16(14)9-12-20(5)13-10-17(23-24-20)15(2)18(21)22-6/h15,17H,7-13H2,1-6H3/t15-,17-,20-/m1/s1
Canonical SMILES:	COC(=O)[C@@H]([C@H]1CC[C@@](OO1)(C)CCC1=C(C)CCCC1(C)C)C
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
NPO9347	Diacarnus megaspinorhabdosa	Species	Podospongiidae	Eukaryota				PMID[18672931]
NPO5207	Diacarnus erythraeanus	Species	Podospongiidae	Eukaryota		Red Sea		PMID[23977995]

Biological Activity

Activity Type	# Activity
EC50	3
GI50	58
IC50	7
Others	7

Activity Type	# Activity
Cell Line	67
Organism	2
Others	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	GI50	=	14300	nM	9214736
NPT83	Cell Line	MCF7	Homo sapiens	GI50	>	25000	nM	17958396
NPT2	Others	Unspecified		GI50	>	25000	nM	17958396
NPT368	Cell Line	SN12C	Homo sapiens	GI50	>	25000	nM	17958396
NPT168	Cell Line	P388	Mus musculus	Activity	=	400	Zone units	18341287
NPT406	Cell Line	RXF 393	Homo sapiens	GI50	>	25000	nM	20102170
NPT369	Cell Line	ACHN	Homo sapiens	GI50	=	25000	nM	10.1039/C2MD20199B
NPT401	Cell Line	786-0	Homo sapiens	GI50	>	25000	nM	10.1039/C2MD20199B
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50	>	25000	nM	26403929
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50	>	25000	nM	26403929
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50	>	25000	nM	18357994
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50	>	5000	nM	18247569
NPT165	Cell Line	HeLa	Homo sapiens	EC50	=	5.5	ug/ml	26702644
NPT681	Cell Line	PC-12	Rattus norvegicus	EC50	=	6.2	ug/ml	26702644
NPT176	Organism	Artemia salina	Artemia salina	Activity	=	100	%	24660966
NPT385	Cell Line	SR	Homo sapiens	GI50	>	25000	nM	Open TG-GATES in vivo data: Biochemistry
NPT394	Cell Line	EKVX	Homo sapiens	GI50	>	25000	nM	Open TG-GATES in vivo data: Biochemistry
NPT379	Cell Line	HOP-62	Homo sapiens	GI50	>	25000	nM	Open TG-GATES in vivo data: Biochemistry
NPT372	Cell Line	HOP-92	Homo sapiens	GI50	>	25000	nM	Open TG-GATES in vivo data: Biochemistry
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50	>	25000	nM	Open TG-GATES in vivo data: Biochemistry
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50	>	25000	nM	Open TG-GATES in vivo data: Biochemistry
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	>	25000	nM	Open TG-GATES in vivo data: Biochemistry
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50	>	16100	nM	Open TG-GATES in vivo data: Biochemistry
NPT407	Cell Line	COLO 205	Homo sapiens	GI50	>	25000	nM	Open TG-GATES in vivo data: Biochemistry
NPT176	Organism	Artemia salina	Artemia salina	Activity	=	100	%	10924160
NPT116	Cell Line	HL-60	Homo sapiens	GI50	>	5000	nM	21856049
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50	=	19400	nM	21856049
NPT2	Others	Unspecified		GI50	>	25000	nM	21856049
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	>	5000	nM	21856049
NPT2	Others	Unspecified		GI50	>	25000	nM	17850214
NPT400	Cell Line	MDA-MB-435	Homo sapiens	GI50	>	25000	nM	17850214
NPT371	Cell Line	UO-31	Homo sapiens	GI50	>	23700	nM	17850214
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	>	25000	nM	11141097
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	>	25000	nM	15844960
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50	>	25000	nM	16154746
NPT170	Cell Line	SK-MEL-28	Homo sapiens	IC50	=	80000	nM	23668986
NPT380	Cell Line	U-251	Homo sapiens	IC50	=	91000	nM	23747804
NPT306	Cell Line	PC-3	Homo sapiens	IC50	=	80000	nM	20028821
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	51000	nM	20028821
NPT457	Cell Line	BT-549	Homo sapiens	GI50	>	5000	nM	10.1039/C4MD00409D
NPT367	Cell Line	MDA-N	Homo sapiens	GI50	>	25000	nM	10.1039/C4MD00454J
NPT396	Cell Line	T47D	Homo sapiens	GI50	>	25000	nM	10.1039/C4MD00454J
NPT2	Others	Unspecified		IC50	=	99000	nM	PubChem BioAssay data set
NPT403	Cell Line	UACC-257	Homo sapiens	GI50	>	25000	nM	20350950
NPT398	Cell Line	UACC-62	Homo sapiens	GI50	>	25000	nM	20350950
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50	>	5000	nM	20350950
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50	>	25000	nM	20350950
NPT392	Cell Line	SNB-75	Homo sapiens	GI50	>	25000	nM	20350950
NPT380	Cell Line	U-251	Homo sapiens	GI50	>	25000	nM	20350950
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	>	25000	nM	20350950
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50	>	25000	nM	20350950
NPT387	Cell Line	M14	Homo sapiens	GI50	>	25000	nM	20350950
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	>	25000	nM	20350950
NPT137	Cell Line	L1210	Mus musculus	Activity	=	400	Zone units	PubChem BioAssay data set
NPT730	Cell Line	MC-38	Mus musculus	Activity	=	700	Zone units	PubChem BioAssay data set
NPT2	Others	Unspecified		Activity	=	400	Zone units	PubChem BioAssay data set
NPT6227	Cell Line	CX-1	Homo sapiens	Activity	=	310	Zone units	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	IC50	=	25000	nM	10924166
NPT90	Cell Line	DU-145	Homo sapiens	GI50	>	25000	nM	21885287
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50	>	25000	nM	21885287
NPT384	Cell Line	TK-10	Homo sapiens	GI50	>	25000	nM	21885287
NPT306	Cell Line	PC-3	Homo sapiens	GI50	>	25000	nM	21885287
NPT81	Cell Line	A549	Homo sapiens	GI50	>	5000	nM	10.6019/CHEMBL1201861
NPT1864	Cell Line	L5178Y	Mus musculus	EC50	=	0.76	ug/ml	PubChem BioAssay data set
NPT383	Cell Line	SNB-19	Homo sapiens	GI50	>	25000	nM	21873059
NPT374	Cell Line	SF-539	Homo sapiens	GI50	>	25000	nM	21873059
NPT323	Cell Line	SW-620	Homo sapiens	GI50	>	25000	nM	23659371
NPT386	Cell Line	KM12	Homo sapiens	GI50	>	5000	nM	23659371
NPT399	Cell Line	SF-295	Homo sapiens	GI50	>	25000	nM	23659371
NPT395	Cell Line	SF-268	Homo sapiens	GI50	>	25000	nM	21910504
NPT393	Cell Line	HCT-116	Homo sapiens	GI50	>	25000	nM	21910504
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50	>	25000	nM	8289060
NPT139	Cell Line	HT-29	Homo sapiens	GI50	>	25000	nM	8289060
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	>	25000	nM	8289060
NPT2	Others	Unspecified		IC50	=	38000	nM	18494522

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 NPC152754 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	119
0.1-0.2	1013
0.2-0.3	4207
0.3-0.4	11256
0.4-0.5	5101
0.5-0.6	5524
0.6-0.7	3413
0.7-0.8	207
0.8-0.85	23
0.85-0.9	16
0.9-0.95	6
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC59602
1.0	High Similarity	NPC476987
0.9589	High Similarity	NPC268502
0.9589	High Similarity	NPC254996
0.9333	High Similarity	NPC476988
0.9079	High Similarity	NPC14044
0.9079	High Similarity	NPC172309
0.9079	High Similarity	NPC117960
0.9054	High Similarity	NPC476264
0.9054	High Similarity	NPC476325
0.8974	High Similarity	NPC475193
0.8974	High Similarity	NPC120158
0.8974	High Similarity	NPC471343
0.8919	High Similarity	NPC476985
0.8919	High Similarity	NPC475744
0.8919	High Similarity	NPC474316
0.8846	High Similarity	NPC476983
0.8846	High Similarity	NPC476100
0.8649	High Similarity	NPC330016
0.8571	High Similarity	NPC82488
0.8571	High Similarity	NPC308545
0.8519	High Similarity	NPC476982
0.8519	High Similarity	NPC475181
0.8519	High Similarity	NPC476104
0.8519	High Similarity	NPC262085
0.8514	High Similarity	NPC167145
0.8462	Intermediate Similarity	NPC274522
0.8462	Intermediate Similarity	NPC476265
0.8442	Intermediate Similarity	NPC470905
0.8442	Intermediate Similarity	NPC476986
0.8421	Intermediate Similarity	NPC474447
0.8395	Intermediate Similarity	NPC471344
0.825	Intermediate Similarity	NPC475395
0.825	Intermediate Similarity	NPC476984
0.8214	Intermediate Similarity	NPC471342
0.8214	Intermediate Similarity	NPC469866
0.8182	Intermediate Similarity	NPC469514
0.8182	Intermediate Similarity	NPC239127
0.8077	Intermediate Similarity	NPC469867
0.8056	Intermediate Similarity	NPC306805
0.8056	Intermediate Similarity	NPC215987
0.8052	Intermediate Similarity	NPC255060
0.8049	Intermediate Similarity	NPC469407
0.8026	Intermediate Similarity	NPC238425
0.8026	Intermediate Similarity	NPC472018
0.8026	Intermediate Similarity	NPC474543
0.8025	Intermediate Similarity	NPC476292
0.8025	Intermediate Similarity	NPC474605
0.8	Intermediate Similarity	NPC472021
0.7975	Intermediate Similarity	NPC121200
0.7922	Intermediate Similarity	NPC474551
0.7901	Intermediate Similarity	NPC475481
0.7901	Intermediate Similarity	NPC79277
0.7857	Intermediate Similarity	NPC472019
0.7857	Intermediate Similarity	NPC226602
0.7857	Intermediate Similarity	NPC472020
0.7848	Intermediate Similarity	NPC281296
0.7848	Intermediate Similarity	NPC122847
0.7763	Intermediate Similarity	NPC69462
0.775	Intermediate Similarity	NPC321514
0.7722	Intermediate Similarity	NPC266119
0.7683	Intermediate Similarity	NPC327002
0.7632	Intermediate Similarity	NPC107130
0.7614	Intermediate Similarity	NPC36491
0.7595	Intermediate Similarity	NPC199445
0.7595	Intermediate Similarity	NPC60718
0.7561	Intermediate Similarity	NPC469920
0.7534	Intermediate Similarity	NPC474552
0.7532	Intermediate Similarity	NPC472017
0.7529	Intermediate Similarity	NPC76333
0.75	Intermediate Similarity	NPC69469
0.7471	Intermediate Similarity	NPC80335
0.7468	Intermediate Similarity	NPC166797
0.7468	Intermediate Similarity	NPC306928
0.7442	Intermediate Similarity	NPC73038
0.7439	Intermediate Similarity	NPC246458
0.7439	Intermediate Similarity	NPC113363
0.7439	Intermediate Similarity	NPC158565
0.7439	Intermediate Similarity	NPC28319
0.7439	Intermediate Similarity	NPC327674
0.7416	Intermediate Similarity	NPC474631
0.7412	Intermediate Similarity	NPC109512
0.7412	Intermediate Similarity	NPC100391
0.7386	Intermediate Similarity	NPC97577
0.7349	Intermediate Similarity	NPC474978
0.7349	Intermediate Similarity	NPC474956
0.7333	Intermediate Similarity	NPC477435
0.7333	Intermediate Similarity	NPC477436
0.7333	Intermediate Similarity	NPC476330
0.7317	Intermediate Similarity	NPC4827
0.7317	Intermediate Similarity	NPC35574
0.7303	Intermediate Similarity	NPC161638
0.7294	Intermediate Similarity	NPC475989
0.7294	Intermediate Similarity	NPC477373
0.7284	Intermediate Similarity	NPC899
0.7283	Intermediate Similarity	NPC132824
0.7273	Intermediate Similarity	NPC294480
0.7273	Intermediate Similarity	NPC183546
0.7262	Intermediate Similarity	NPC475951
0.7262	Intermediate Similarity	NPC476101
0.7262	Intermediate Similarity	NPC474955
0.7262	Intermediate Similarity	NPC282293
0.7253	Intermediate Similarity	NPC477439
0.7253	Intermediate Similarity	NPC78580
0.7253	Intermediate Similarity	NPC184006
0.7253	Intermediate Similarity	NPC23621
0.7241	Intermediate Similarity	NPC475753
0.7241	Intermediate Similarity	NPC244174
0.7241	Intermediate Similarity	NPC212843
0.7241	Intermediate Similarity	NPC322159
0.7241	Intermediate Similarity	NPC324063
0.7241	Intermediate Similarity	NPC229717
0.7229	Intermediate Similarity	NPC622
0.7229	Intermediate Similarity	NPC276647
0.7222	Intermediate Similarity	NPC228784
0.7222	Intermediate Similarity	NPC471588
0.7222	Intermediate Similarity	NPC235704
0.7222	Intermediate Similarity	NPC288833
0.7222	Intermediate Similarity	NPC324341
0.7222	Intermediate Similarity	NPC282616
0.7222	Intermediate Similarity	NPC966
0.7222	Intermediate Similarity	NPC6255
0.7222	Intermediate Similarity	NPC155120
0.7222	Intermediate Similarity	NPC150383
0.7209	Intermediate Similarity	NPC477576
0.7209	Intermediate Similarity	NPC477575
0.7204	Intermediate Similarity	NPC124246
0.7195	Intermediate Similarity	NPC472300
0.7191	Intermediate Similarity	NPC256902
0.7191	Intermediate Similarity	NPC474570
0.7191	Intermediate Similarity	NPC474679
0.7191	Intermediate Similarity	NPC118193
0.7191	Intermediate Similarity	NPC471222
0.7191	Intermediate Similarity	NPC474700
0.7191	Intermediate Similarity	NPC155479
0.7176	Intermediate Similarity	NPC240302
0.7176	Intermediate Similarity	NPC70479
0.7174	Intermediate Similarity	NPC473648
0.7174	Intermediate Similarity	NPC23241
0.7174	Intermediate Similarity	NPC477438
0.7174	Intermediate Similarity	NPC195715
0.7174	Intermediate Similarity	NPC477437
0.716	Intermediate Similarity	NPC475861
0.7159	Intermediate Similarity	NPC173089
0.7159	Intermediate Similarity	NPC46912
0.7159	Intermediate Similarity	NPC162107
0.7159	Intermediate Similarity	NPC158141
0.7159	Intermediate Similarity	NPC96496
0.7159	Intermediate Similarity	NPC477926
0.7159	Intermediate Similarity	NPC171722
0.7159	Intermediate Similarity	NPC312215
0.7159	Intermediate Similarity	NPC167877
0.7143	Intermediate Similarity	NPC469315
0.7143	Intermediate Similarity	NPC104545
0.7143	Intermediate Similarity	NPC477057
0.7143	Intermediate Similarity	NPC37038
0.7143	Intermediate Similarity	NPC103634
0.7143	Intermediate Similarity	NPC118490
0.7143	Intermediate Similarity	NPC267517
0.7128	Intermediate Similarity	NPC174663
0.7128	Intermediate Similarity	NPC164349
0.7126	Intermediate Similarity	NPC329738
0.7125	Intermediate Similarity	NPC470237
0.7123	Intermediate Similarity	NPC475821
0.7111	Intermediate Similarity	NPC86372
0.7111	Intermediate Similarity	NPC130278
0.7111	Intermediate Similarity	NPC172361
0.7108	Intermediate Similarity	NPC179028
0.7105	Intermediate Similarity	NPC469926
0.7097	Intermediate Similarity	NPC469369
0.7097	Intermediate Similarity	NPC201657
0.7097	Intermediate Similarity	NPC120708
0.7097	Intermediate Similarity	NPC469528
0.7097	Intermediate Similarity	NPC98874
0.7093	Intermediate Similarity	NPC271784
0.7093	Intermediate Similarity	NPC475622
0.7093	Intermediate Similarity	NPC108045
0.7089	Intermediate Similarity	NPC475310
0.7079	Intermediate Similarity	NPC474511
0.7079	Intermediate Similarity	NPC477128
0.7079	Intermediate Similarity	NPC1753
0.7065	Intermediate Similarity	NPC471078
0.7065	Intermediate Similarity	NPC240617
0.7065	Intermediate Similarity	NPC148964
0.7065	Intermediate Similarity	NPC473431
0.7065	Intermediate Similarity	NPC473280
0.7065	Intermediate Similarity	NPC114159
0.7065	Intermediate Similarity	NPC470697
0.7065	Intermediate Similarity	NPC473435
0.7065	Intermediate Similarity	NPC222047
0.7065	Intermediate Similarity	NPC6818
0.7065	Intermediate Similarity	NPC191412
0.7059	Intermediate Similarity	NPC475665
0.7059	Intermediate Similarity	NPC14203
0.7059	Intermediate Similarity	NPC473420
0.7059	Intermediate Similarity	NPC229584
0.7053	Intermediate Similarity	NPC35239
0.7053	Intermediate Similarity	NPC473576
0.7053	Intermediate Similarity	NPC475156
0.7045	Intermediate Similarity	NPC56588

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC152754 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	136
0.1-0.2	1719
0.2-0.3	4146
0.3-0.4	2131
0.4-0.5	540
0.5-0.6	343
0.6-0.7	137
0.7-0.8	9
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
0.7614	Intermediate Similarity	NPD6411	Approved
0.7386	Intermediate Similarity	NPD6101	Approved
0.7386	Intermediate Similarity	NPD5764	Clinical (unspecified phase)
0.7045	Intermediate Similarity	NPD7521	Approved
0.7045	Intermediate Similarity	NPD7334	Approved
0.7045	Intermediate Similarity	NPD5330	Approved
0.7045	Intermediate Similarity	NPD6409	Approved
0.7045	Intermediate Similarity	NPD7146	Approved
0.7045	Intermediate Similarity	NPD6684	Approved
0.6957	Remote Similarity	NPD5778	Approved
0.6957	Remote Similarity	NPD6399	Phase 3
0.6957	Remote Similarity	NPD5779	Approved
0.6951	Remote Similarity	NPD8039	Approved
0.6889	Remote Similarity	NPD6903	Approved
0.6889	Remote Similarity	NPD6672	Approved
0.6889	Remote Similarity	NPD5737	Approved
0.6889	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6882	Remote Similarity	NPD7900	Approved
0.6882	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6782	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.6702	Remote Similarity	NPD7748	Approved
0.6667	Remote Similarity	NPD7341	Phase 2
0.6667	Remote Similarity	NPD6083	Phase 2
0.6667	Remote Similarity	NPD7902	Approved
0.6667	Remote Similarity	NPD5369	Approved
0.6667	Remote Similarity	NPD6098	Approved
0.6667	Remote Similarity	NPD6084	Phase 2
0.6667	Remote Similarity	NPD7515	Phase 2
0.6632	Remote Similarity	NPD5695	Phase 3
0.663	Remote Similarity	NPD6673	Approved
0.663	Remote Similarity	NPD6080	Approved
0.663	Remote Similarity	NPD6904	Approved
0.6593	Remote Similarity	NPD3573	Approved
0.6556	Remote Similarity	NPD1694	Approved
0.6535	Remote Similarity	NPD5739	Approved
0.6535	Remote Similarity	NPD7128	Approved
0.6535	Remote Similarity	NPD6402	Approved
0.6535	Remote Similarity	NPD6675	Approved
0.6526	Remote Similarity	NPD5282	Discontinued
0.6489	Remote Similarity	NPD6050	Approved
0.6458	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6444	Remote Similarity	NPD3668	Phase 3
0.6444	Remote Similarity	NPD4786	Approved
0.6429	Remote Similarity	NPD5696	Approved
0.6408	Remote Similarity	NPD6881	Approved
0.6408	Remote Similarity	NPD6899	Approved
0.6408	Remote Similarity	NPD7320	Approved
0.6404	Remote Similarity	NPD3667	Approved
0.6404	Remote Similarity	NPD6435	Approved
0.6383	Remote Similarity	NPD6698	Approved
0.6383	Remote Similarity	NPD46	Approved
0.6383	Remote Similarity	NPD5692	Phase 3
0.6364	Remote Similarity	NPD5368	Approved
0.6346	Remote Similarity	NPD6372	Approved
0.6346	Remote Similarity	NPD8132	Clinical (unspecified phase)
0.6346	Remote Similarity	NPD6373	Approved
0.6344	Remote Similarity	NPD5208	Approved
0.6333	Remote Similarity	NPD7154	Phase 3
0.6322	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6316	Remote Similarity	NPD5281	Approved
0.6316	Remote Similarity	NPD5284	Approved
0.6316	Remote Similarity	NPD7637	Suspended
0.6316	Remote Similarity	NPD8034	Phase 2
0.6316	Remote Similarity	NPD7983	Approved
0.6316	Remote Similarity	NPD5693	Phase 1
0.6316	Remote Similarity	NPD5694	Approved
0.6316	Remote Similarity	NPD8035	Phase 2
0.6311	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6311	Remote Similarity	NPD5697	Approved
0.6311	Remote Similarity	NPD5701	Approved
0.6304	Remote Similarity	NPD6422	Discontinued
0.6304	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6289	Remote Similarity	NPD1698	Clinical (unspecified phase)
0.6286	Remote Similarity	NPD7290	Approved
0.6286	Remote Similarity	NPD6883	Approved
0.6286	Remote Similarity	NPD7102	Approved
0.6277	Remote Similarity	NPD4753	Phase 2
0.6277	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.6277	Remote Similarity	NPD6051	Approved
0.6264	Remote Similarity	NPD3133	Approved
0.6264	Remote Similarity	NPD3665	Phase 1
0.6264	Remote Similarity	NPD3666	Approved
0.625	Remote Similarity	NPD6686	Approved
0.6239	Remote Similarity	NPD8295	Clinical (unspecified phase)
0.6226	Remote Similarity	NPD6617	Approved
0.6226	Remote Similarity	NPD6650	Approved
0.6226	Remote Similarity	NPD8130	Phase 1
0.6226	Remote Similarity	NPD6649	Approved
0.6226	Remote Similarity	NPD6869	Approved
0.6226	Remote Similarity	NPD6847	Approved
0.6224	Remote Similarity	NPD7839	Suspended
0.6224	Remote Similarity	NPD7732	Phase 3
0.6222	Remote Similarity	NPD4269	Approved
0.6222	Remote Similarity	NPD4270	Approved
0.622	Remote Similarity	NPD229	Approved
0.6216	Remote Similarity	NPD3729	Clinical (unspecified phase)
0.6214	Remote Similarity	NPD6008	Approved
0.6211	Remote Similarity	NPD5785	Approved
0.6211	Remote Similarity	NPD5207	Approved
0.6196	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.619	Remote Similarity	NPD6014	Approved
0.619	Remote Similarity	NPD6012	Approved
0.619	Remote Similarity	NPD5777	Approved
0.619	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.619	Remote Similarity	NPD6013	Approved
0.618	Remote Similarity	NPD4822	Approved
0.618	Remote Similarity	NPD4695	Discontinued
0.618	Remote Similarity	NPD4819	Approved
0.618	Remote Similarity	NPD4820	Approved
0.618	Remote Similarity	NPD4821	Approved
0.6173	Remote Similarity	NPD7331	Phase 2
0.6168	Remote Similarity	NPD8297	Approved
0.6168	Remote Similarity	NPD6882	Approved
0.6162	Remote Similarity	NPD4755	Approved
0.6154	Remote Similarity	NPD5362	Discontinued
0.6154	Remote Similarity	NPD6412	Phase 2
0.6136	Remote Similarity	NPD3617	Approved
0.6132	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6129	Remote Similarity	NPD5786	Approved
0.6129	Remote Similarity	NPD3618	Phase 1
0.6129	Remote Similarity	NPD5279	Phase 3
0.6122	Remote Similarity	NPD5654	Approved
0.6111	Remote Similarity	NPD4692	Approved
0.6111	Remote Similarity	NPD4139	Approved
0.6105	Remote Similarity	NPD5328	Approved
0.61	Remote Similarity	NPD4225	Approved
0.6095	Remote Similarity	NPD6011	Approved
0.6095	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6091	Remote Similarity	NPD7115	Discovery
0.6082	Remote Similarity	NPD4202	Approved
0.6075	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6044	Remote Similarity	NPD4221	Approved
0.6044	Remote Similarity	NPD4223	Phase 3
0.6044	Remote Similarity	NPD5209	Approved
0.604	Remote Similarity	NPD4700	Approved
0.604	Remote Similarity	NPD5285	Approved
0.604	Remote Similarity	NPD5286	Approved
0.604	Remote Similarity	NPD4696	Approved
0.6023	Remote Similarity	NPD6116	Phase 1
0.6022	Remote Similarity	NPD5329	Approved
0.6022	Remote Similarity	NPD5363	Approved
0.602	Remote Similarity	NPD6001	Approved
0.6	Remote Similarity	NPD5790	Clinical (unspecified phase)
0.6	Remote Similarity	NPD4252	Approved
0.6	Remote Similarity	NPD8259	Clinical (unspecified phase)
0.6	Remote Similarity	NPD5959	Approved
0.5981	Remote Similarity	NPD6371	Approved
0.5979	Remote Similarity	NPD6079	Approved
0.5977	Remote Similarity	NPD3702	Approved
0.596	Remote Similarity	NPD5210	Approved
0.596	Remote Similarity	NPD4629	Approved
0.5955	Remote Similarity	NPD4271	Approved
0.5955	Remote Similarity	NPD4268	Approved
0.5941	Remote Similarity	NPD7638	Approved
0.5938	Remote Similarity	NPD1695	Approved
0.5929	Remote Similarity	NPD6319	Approved
0.5926	Remote Similarity	NPD5325	Clinical (unspecified phase)
0.5922	Remote Similarity	NPD5211	Phase 2
0.5922	Remote Similarity	NPD5226	Approved
0.5922	Remote Similarity	NPD5224	Approved
0.5922	Remote Similarity	NPD5225	Approved
0.5922	Remote Similarity	NPD4633	Approved
0.5914	Remote Similarity	NPD6400	Clinical (unspecified phase)
0.5914	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.5914	Remote Similarity	NPD4197	Approved
0.5913	Remote Similarity	NPD8328	Phase 3
0.5909	Remote Similarity	NPD6117	Approved
0.59	Remote Similarity	NPD5349	Clinical (unspecified phase)
0.59	Remote Similarity	NPD7614	Phase 1
0.5889	Remote Similarity	NPD7645	Phase 2
0.5882	Remote Similarity	NPD7640	Approved
0.5882	Remote Similarity	NPD7639	Approved
0.5872	Remote Similarity	NPD6053	Discontinued
0.5865	Remote Similarity	NPD6052	Approved
0.5865	Remote Similarity	NPD5174	Approved
0.5865	Remote Similarity	NPD5175	Approved
0.5862	Remote Similarity	NPD6113	Clinical (unspecified phase)
0.5862	Remote Similarity	NPD7492	Approved
0.5862	Remote Similarity	NPD6926	Approved
0.5862	Remote Similarity	NPD6924	Approved
0.5856	Remote Similarity	NPD6274	Approved
0.5854	Remote Similarity	NPD9496	Clinical (unspecified phase)
0.5854	Remote Similarity	NPD2685	Clinical (unspecified phase)
0.5851	Remote Similarity	NPD1733	Clinical (unspecified phase)
0.5849	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.5841	Remote Similarity	NPD7100	Approved
0.5841	Remote Similarity	NPD7101	Approved
0.5833	Remote Similarity	NPD4634	Approved
0.5825	Remote Similarity	NPD5223	Approved
0.5824	Remote Similarity	NPD7525	Registered
0.5818	Remote Similarity	NPD4632	Approved
0.5812	Remote Similarity	NPD6616	Approved
0.5811	Remote Similarity	NPD29	Approved
0.5811	Remote Similarity	NPD28	Approved
0.581	Remote Similarity	NPD5141	Approved
0.5806	Remote Similarity	NPD4788	Approved
0.5806	Remote Similarity	NPD6695	Phase 3
0.5804	Remote Similarity	NPD8137	Clinical (unspecified phase)
0.5789	Remote Similarity	NPD4138	Approved
0.5789	Remote Similarity	NPD6059	Approved

Structure

NPC152754 OpenBabel07101719132D 24 25 0 0 1 0 0 0 0 0999 V2000 3.0567 -1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4709 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5050 1.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7355 0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4368 -0.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7297 -1.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5391 -0.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1780 0.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8320 -0.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7638 -1.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5050 -0.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2121 0.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 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 1 14 1 0 0 0 0 3 19 1 0 0 0 0 4 19 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 20 1 0 0 0 0 14 16 2 0 0 0 0 15 2 1 1 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 15 1 6 0 0 0 17 23 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 20 5 1 1 0 0 0 20 24 1 0 0 0 0 23 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10854517
ChEMBL	CHEMBL451159
ZINC

Physicochemical Properties

Molecular Weight:	338.25
ALogP:	2.9984
MLogP:	3.22
XLogP:	5.002
# Rotatable Bonds:	12
Polar Surface Area:	44.76
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	24

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