NPASS Natural Product

Natural Product: NPC30174

Natural Product ID:	NPC30174
Common Name:	Naviculyl Caffeate
IUPAC Name:	[(2Z)-2-[(1R,3aS,4R,7aS)-1,3a,4,7a-tetramethyl-1,2,3,4,6,7-hexahydroinden-5-ylidene]ethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Synonyms:	Naviculyl Caffeate
Molecular Formula:	C24H32O4
Standard InCHIKey:	AFTXHVWTXMMGNO-KWMWQKORSA-N
Standard InCHI:	InChI=1S/C24H32O4/c1-16-9-12-24(4)17(2)19(10-13-23(16,24)3)11-14-28-22(27)8-6-18-5-7-20(25)21(26)15-18/h5-8,11,15-17,25-26H,9-10,12-14H2,1-4H3/b8-6+,19-11-/t16-,17-,23+,24+/m1/s1
Canonical SMILES:	O=C(/C=C/c1ccc(c(c1)O)O)OC/C=C1/CC[C@@]2([C@@]([C@@H]1C)(C)CC[C@H]2C)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
NPO32961	bazzanianovae-zelandiae	Species	NA	NA				PMID[10785435]

Biological Activity

Activity Type	# Activity
GI50	65

Activity Type	# Activity
Cell Line	64
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50		9418.9	nM	23691978
NPT399	Cell Line	SF-295	Homo sapiens	GI50		8871.56	nM	19296669
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50		18030.18	nM	17877337
NPT398	Cell Line	UACC-62	Homo sapiens	GI50		10256.52	nM	19660948
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50		2264.64	nM	18177008
NPT457	Cell Line	BT-549	Homo sapiens	GI50		14554.59	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50		4988.84	nM	24033131
NPT371	Cell Line	UO-31	Homo sapiens	GI50		8729.71	nM	19902967
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50		12531.41	nM	Open TG-GATES in vivo data: Hematology
NPT376	Cell Line	A498	Homo sapiens	GI50		12941.96	nM	PubChem BioAssay data set
NPT406	Cell Line	RXF 393	Homo sapiens	GI50		15667.51	nM	14698179
NPT407	Cell Line	COLO 205	Homo sapiens	GI50		3614.1	nM	19223622
NPT369	Cell Line	ACHN	Homo sapiens	GI50		4187.94	nM	10.6019/CHEMBL1201861
NPT395	Cell Line	SF-268	Homo sapiens	GI50		9840.11	nM	26653328
NPT116	Cell Line	HL-60	Homo sapiens	GI50		5260.17	nM	11170656
NPT387	Cell Line	M14	Homo sapiens	GI50		8184.65	nM	1965200
NPT81	Cell Line	A549	Homo sapiens	GI50		7620.79	nM	12502340
NPT90	Cell Line	DU-145	Homo sapiens	GI50		8016.78	nM	15974572
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50		13995.87	nM	25437914
NPT402	Cell Line	Hs-578T	Homo sapiens	GI50		13243.42	nM	9358645
NPT392	Cell Line	SNB-75	Homo sapiens	GI50		11912.42	nM	24164206
NPT168	Cell Line	P388	Mus musculus	GI50	=	1.1	ug/ml	16180824
NPT168	Cell Line	P388	Mus musculus	GI50	=	0.8	ug/ml	16180824
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50	=	0.4	ug/ml	16180824
NPT2	Others	Unspecified		GI50	=	2.5	ug/ml	16180824
NPT401	Cell Line	786-0	Homo sapiens	GI50		4365.16	nM	DrugMatrix in vitro pharmacology data
NPT380	Cell Line	U-251	Homo sapiens	GI50		5345.64	nM	10.6019/CHEMBL3392926
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50		7673.61	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50		3935.5	nM	12502331
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50		10789.47	nM	15620254
NPT148	Cell Line	HCT-15	Homo sapiens	GI50		4102.04	nM	20056545
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50		6053.41	nM	11575945
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50		3572.73	nM	12880316
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50		7798.3	nM	22168134
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50		9225.71	nM	9748375
NPT385	Cell Line	SR	Homo sapiens	GI50		2409.91	nM	15620238
NPT393	Cell Line	HCT-116	Homo sapiens	GI50		2779.71	nM	25819096
NPT394	Cell Line	EKVX	Homo sapiens	GI50		15031.42	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50		12445.15	nM	21131198
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50		6011.74	nM	18663020
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50		1276.44	nM	19072694
NPT323	Cell Line	SW-620	Homo sapiens	GI50		4954.5	nM	15646539
NPT403	Cell Line	UACC-257	Homo sapiens	GI50		11803.21	nM	22272829
NPT306	Cell Line	PC-3	Homo sapiens	GI50		4709.77	nM	17923492
NPT379	Cell Line	HOP-62	Homo sapiens	GI50		13091.82	nM	18625771
NPT396	Cell Line	T47D	Homo sapiens	GI50		12589.25	nM	17243726
NPT383	Cell Line	SNB-19	Homo sapiens	GI50		11455.13	nM	18260638
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50		4645.15	nM	18183025
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50		7311.39	nM	22037378
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50		8629.79	nM	23398362
NPT367	Cell Line	MDA-N	Homo sapiens	GI50		3419.79	nM	20718475
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50		1111.73	nM	26000707
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50	=	0.5	ug/ml	12105963
NPT372	Cell Line	HOP-92	Homo sapiens	GI50		14060.48	nM	25611215
NPT374	Cell Line	SF-539	Homo sapiens	GI50		4830.59	nM	1665173
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50		12647.36	nM	22409377
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50		2213.09	nM	22014228
NPT384	Cell Line	TK-10	Homo sapiens	GI50		3499.45	nM	17896816
NPT368	Cell Line	SN12C	Homo sapiens	GI50		4549.88	nM	15568762
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50		4581.42	nM	23434131
NPT386	Cell Line	KM12	Homo sapiens	GI50		3953.67	nM	19665897
NPT400	Cell Line	MDA-MB-435	Homo sapiens	GI50		3326.6	nM	20625154
NPT83	Cell Line	MCF7	Homo sapiens	GI50		2831.39	nM	22998443
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50		7834.3	nM	25856683
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50		5152.29	nM	11000021

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 NPC30174 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	181
0.1-0.2	932
0.2-0.3	1731
0.3-0.4	3661
0.4-0.5	8145
0.5-0.6	5381
0.6-0.7	8438
0.7-0.8	2276
0.8-0.85	95
0.85-0.9	44
0.9-0.95	5
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9308	High Similarity	NPC476699
0.9173	High Similarity	NPC473612
0.9104	High Similarity	NPC35212
0.9037	High Similarity	NPC310621
0.9037	High Similarity	NPC252133
0.8905	High Similarity	NPC271607
0.8905	High Similarity	NPC19862
0.8905	High Similarity	NPC280717
0.8905	High Similarity	NPC235195
0.8897	High Similarity	NPC235557
0.8862	High Similarity	NPC203124
0.8841	High Similarity	NPC8102
0.8841	High Similarity	NPC66894
0.8832	High Similarity	NPC26045
0.8806	High Similarity	NPC471152
0.88	High Similarity	NPC470849
0.88	High Similarity	NPC470848
0.879	High Similarity	NPC263386
0.879	High Similarity	NPC141791
0.877	High Similarity	NPC474967
0.8769	High Similarity	NPC288290
0.8741	High Similarity	NPC182249
0.8741	High Similarity	NPC132723
0.8741	High Similarity	NPC76032
0.8714	High Similarity	NPC32017
0.8714	High Similarity	NPC96930
0.871	High Similarity	NPC309434
0.8699	High Similarity	NPC281277
0.8689	High Similarity	NPC328593
0.8689	High Similarity	NPC261453
0.8689	High Similarity	NPC33749
0.8676	High Similarity	NPC271494
0.8676	High Similarity	NPC155192
0.8676	High Similarity	NPC473591
0.8672	High Similarity	NPC10154
0.8672	High Similarity	NPC265413
0.8652	High Similarity	NPC292206
0.8652	High Similarity	NPC273358
0.8652	High Similarity	NPC298647
0.8618	High Similarity	NPC233669
0.8607	High Similarity	NPC95381
0.8603	High Similarity	NPC116742
0.8603	High Similarity	NPC139243
0.8583	High Similarity	NPC147654
0.8582	High Similarity	NPC11266
0.856	High Similarity	NPC275519
0.854	High Similarity	NPC470616
0.854	High Similarity	NPC470617
0.8527	High Similarity	NPC474532
0.8489	Intermediate Similarity	NPC469447
0.8489	Intermediate Similarity	NPC477873
0.848	Intermediate Similarity	NPC200988
0.848	Intermediate Similarity	NPC175799
0.848	Intermediate Similarity	NPC610
0.848	Intermediate Similarity	NPC145023
0.848	Intermediate Similarity	NPC65791
0.8462	Intermediate Similarity	NPC145527
0.8462	Intermediate Similarity	NPC137416
0.8462	Intermediate Similarity	NPC470619
0.8462	Intermediate Similarity	NPC208785
0.8462	Intermediate Similarity	NPC470618
0.8456	Intermediate Similarity	NPC471872
0.8456	Intermediate Similarity	NPC154485
0.8443	Intermediate Similarity	NPC226250
0.8414	Intermediate Similarity	NPC205392
0.8414	Intermediate Similarity	NPC105942
0.8413	Intermediate Similarity	NPC86198
0.8397	Intermediate Similarity	NPC120225
0.8397	Intermediate Similarity	NPC213552
0.8387	Intermediate Similarity	NPC217472
0.8385	Intermediate Similarity	NPC20443
0.8385	Intermediate Similarity	NPC146886
0.8385	Intermediate Similarity	NPC246704
0.8385	Intermediate Similarity	NPC60517
0.8369	Intermediate Similarity	NPC53520
0.8369	Intermediate Similarity	NPC307205
0.8346	Intermediate Similarity	NPC83062
0.8346	Intermediate Similarity	NPC70084
0.8346	Intermediate Similarity	NPC109371
0.8346	Intermediate Similarity	NPC470215
0.8346	Intermediate Similarity	NPC470214
0.8333	Intermediate Similarity	NPC234548
0.8333	Intermediate Similarity	NPC248287
0.8321	Intermediate Similarity	NPC289459
0.8321	Intermediate Similarity	NPC120852
0.8309	Intermediate Similarity	NPC471913
0.8295	Intermediate Similarity	NPC70752
0.8293	Intermediate Similarity	NPC139946
0.8258	Intermediate Similarity	NPC118584
0.8244	Intermediate Similarity	NPC288945
0.8226	Intermediate Similarity	NPC131530
0.8217	Intermediate Similarity	NPC204466
0.8209	Intermediate Similarity	NPC86257
0.8209	Intermediate Similarity	NPC470747
0.8189	Intermediate Similarity	NPC278652
0.8188	Intermediate Similarity	NPC90431
0.8182	Intermediate Similarity	NPC67951
0.8168	Intermediate Similarity	NPC224208
0.8168	Intermediate Similarity	NPC474275
0.8143	Intermediate Similarity	NPC471875
0.8143	Intermediate Similarity	NPC106055
0.8143	Intermediate Similarity	NPC110699
0.814	Intermediate Similarity	NPC202474
0.8134	Intermediate Similarity	NPC478215
0.8134	Intermediate Similarity	NPC110313
0.8116	Intermediate Similarity	NPC43353
0.811	Intermediate Similarity	NPC474358
0.811	Intermediate Similarity	NPC257540
0.811	Intermediate Similarity	NPC137496
0.811	Intermediate Similarity	NPC474387
0.811	Intermediate Similarity	NPC247858
0.811	Intermediate Similarity	NPC154511
0.8092	Intermediate Similarity	NPC321402
0.8085	Intermediate Similarity	NPC304110
0.8085	Intermediate Similarity	NPC27518
0.8082	Intermediate Similarity	NPC142654
0.8065	Intermediate Similarity	NPC183700
0.8062	Intermediate Similarity	NPC241634
0.8047	Intermediate Similarity	NPC122117
0.8045	Intermediate Similarity	NPC197832
0.8043	Intermediate Similarity	NPC68779
0.8043	Intermediate Similarity	NPC67247
0.8043	Intermediate Similarity	NPC300776
0.8043	Intermediate Similarity	NPC4982
0.8043	Intermediate Similarity	NPC176814
0.8043	Intermediate Similarity	NPC5310
0.8033	Intermediate Similarity	NPC1786
0.8033	Intermediate Similarity	NPC294902
0.8033	Intermediate Similarity	NPC1075
0.803	Intermediate Similarity	NPC212541
0.803	Intermediate Similarity	NPC317769
0.803	Intermediate Similarity	NPC31344
0.803	Intermediate Similarity	NPC306100
0.803	Intermediate Similarity	NPC285345
0.8028	Intermediate Similarity	NPC67467
0.8027	Intermediate Similarity	NPC178048
0.8027	Intermediate Similarity	NPC118033
0.8016	Intermediate Similarity	NPC264558
0.8	Intermediate Similarity	NPC281780
0.8	Intermediate Similarity	NPC2058
0.8	Intermediate Similarity	NPC472938
0.8	Intermediate Similarity	NPC472937
0.8	Intermediate Similarity	NPC297657
0.8	Intermediate Similarity	NPC472936
0.7986	Intermediate Similarity	NPC477874
0.7986	Intermediate Similarity	NPC163898
0.7986	Intermediate Similarity	NPC173569
0.7984	Intermediate Similarity	NPC272471
0.7984	Intermediate Similarity	NPC254833
0.7984	Intermediate Similarity	NPC107588
0.7984	Intermediate Similarity	NPC70744
0.7984	Intermediate Similarity	NPC137537
0.7984	Intermediate Similarity	NPC228343
0.7984	Intermediate Similarity	NPC164706
0.7973	Intermediate Similarity	NPC473773
0.7973	Intermediate Similarity	NPC475579
0.7971	Intermediate Similarity	NPC168799
0.7971	Intermediate Similarity	NPC155209
0.797	Intermediate Similarity	NPC471927
0.797	Intermediate Similarity	NPC469568
0.797	Intermediate Similarity	NPC15127
0.7967	Intermediate Similarity	NPC260952
0.7958	Intermediate Similarity	NPC29599
0.7956	Intermediate Similarity	NPC318799
0.7956	Intermediate Similarity	NPC198388
0.7955	Intermediate Similarity	NPC478058
0.7941	Intermediate Similarity	NPC477300
0.7941	Intermediate Similarity	NPC208536
0.7939	Intermediate Similarity	NPC60962
0.7939	Intermediate Similarity	NPC14007
0.7939	Intermediate Similarity	NPC269843
0.7939	Intermediate Similarity	NPC109083
0.7939	Intermediate Similarity	NPC224814
0.7939	Intermediate Similarity	NPC189844
0.7931	Intermediate Similarity	NPC258856
0.7931	Intermediate Similarity	NPC75295
0.7931	Intermediate Similarity	NPC320734
0.7929	Intermediate Similarity	NPC470733
0.7929	Intermediate Similarity	NPC471988
0.7929	Intermediate Similarity	NPC249817
0.7923	Intermediate Similarity	NPC258366
0.7923	Intermediate Similarity	NPC79933
0.7923	Intermediate Similarity	NPC31296
0.7923	Intermediate Similarity	NPC473974
0.7917	Intermediate Similarity	NPC96447
0.7917	Intermediate Similarity	NPC25491
0.7914	Intermediate Similarity	NPC471883
0.7914	Intermediate Similarity	NPC194970
0.7914	Intermediate Similarity	NPC135127
0.7914	Intermediate Similarity	NPC106406
0.7905	Intermediate Similarity	NPC475311
0.7905	Intermediate Similarity	NPC473680
0.7905	Intermediate Similarity	NPC475454
0.7905	Intermediate Similarity	NPC473579
0.7899	Intermediate Similarity	NPC321502
0.7899	Intermediate Similarity	NPC5419
0.7899	Intermediate Similarity	NPC18074
0.7899	Intermediate Similarity	NPC61
0.7899	Intermediate Similarity	NPC25581
0.7895	Intermediate Similarity	NPC473451

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC30174 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	192
0.1-0.2	793
0.2-0.3	1295
0.3-0.4	2490
0.4-0.5	2305
0.5-0.6	1367
0.6-0.7	648
0.7-0.8	69
0.8-0.85	1
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8551	High Similarity	NPD8166	Discontinued
0.8195	Intermediate Similarity	NPD5736	Approved
0.7984	Intermediate Similarity	NPD3021	Approved
0.7984	Intermediate Similarity	NPD3022	Approved
0.7956	Intermediate Similarity	NPD6663	Approved
0.7899	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7899	Intermediate Similarity	NPD3620	Phase 2
0.7817	Intermediate Similarity	NPD7266	Discontinued
0.777	Intermediate Similarity	NPD4060	Phase 1
0.777	Intermediate Similarity	NPD4140	Approved
0.7761	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7744	Intermediate Similarity	NPD3092	Approved
0.771	Intermediate Similarity	NPD3091	Approved
0.7647	Intermediate Similarity	NPD3094	Phase 2
0.7594	Intermediate Similarity	NPD3019	Approved
0.7594	Intermediate Similarity	NPD2932	Approved
0.7569	Intermediate Similarity	NPD5762	Approved
0.7569	Intermediate Similarity	NPD5763	Approved
0.7564	Intermediate Similarity	NPD8127	Discontinued
0.7534	Intermediate Similarity	NPD4110	Phase 3
0.7534	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7465	Intermediate Similarity	NPD5735	Approved
0.7463	Intermediate Similarity	NPD3095	Discontinued
0.7463	Intermediate Similarity	NPD4059	Approved
0.7463	Intermediate Similarity	NPD4626	Approved
0.7429	Intermediate Similarity	NPD7095	Approved
0.74	Intermediate Similarity	NPD6273	Approved
0.7388	Intermediate Similarity	NPD5691	Approved
0.7372	Intermediate Similarity	NPD5327	Phase 3
0.7343	Intermediate Similarity	NPD6355	Discontinued
0.7338	Intermediate Similarity	NPD4624	Approved
0.7328	Intermediate Similarity	NPD5283	Phase 1
0.7324	Intermediate Similarity	NPD8032	Phase 2
0.7323	Intermediate Similarity	NPD3134	Approved
0.732	Intermediate Similarity	NPD7028	Phase 2
0.7308	Intermediate Similarity	NPD228	Approved
0.7292	Intermediate Similarity	NPD6353	Approved
0.7266	Intermediate Similarity	NPD1358	Approved
0.7258	Intermediate Similarity	NPD3020	Approved
0.7248	Intermediate Similarity	NPD6190	Approved
0.7239	Intermediate Similarity	NPD5536	Phase 2
0.7222	Intermediate Similarity	NPD230	Phase 1
0.7218	Intermediate Similarity	NPD7157	Approved
0.7183	Intermediate Similarity	NPD3027	Phase 3
0.7181	Intermediate Similarity	NPD4628	Phase 3
0.7172	Intermediate Similarity	NPD6653	Approved
0.7153	Intermediate Similarity	NPD3496	Discontinued
0.7153	Intermediate Similarity	NPD826	Approved
0.7153	Intermediate Similarity	NPD3026	Approved
0.7153	Intermediate Similarity	NPD825	Approved
0.7153	Intermediate Similarity	NPD3023	Approved
0.7143	Intermediate Similarity	NPD3455	Phase 2
0.7133	Intermediate Similarity	NPD3764	Approved
0.7132	Intermediate Similarity	NPD3025	Approved
0.7132	Intermediate Similarity	NPD3024	Approved
0.7132	Intermediate Similarity	NPD1357	Approved
0.7122	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7103	Intermediate Similarity	NPD3657	Discovery
0.709	Intermediate Similarity	NPD4198	Discontinued
0.7073	Intermediate Similarity	NPD1432	Clinical (unspecified phase)
0.7071	Intermediate Similarity	NPD1283	Approved
0.7059	Intermediate Similarity	NPD7741	Discontinued
0.7042	Intermediate Similarity	NPD2861	Phase 2
0.7042	Intermediate Similarity	NPD9494	Approved
0.7039	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7027	Intermediate Similarity	NPD2935	Discontinued
0.7016	Intermediate Similarity	NPD2859	Approved
0.7016	Intermediate Similarity	NPD2860	Approved
0.7015	Intermediate Similarity	NPD2629	Approved
0.7007	Intermediate Similarity	NPD5585	Approved
0.7	Intermediate Similarity	NPD6234	Discontinued
0.6993	Remote Similarity	NPD4160	Clinical (unspecified phase)
0.6982	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD7003	Approved
0.695	Remote Similarity	NPD1876	Approved
0.6946	Remote Similarity	NPD7685	Pre-registration
0.6944	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD7832	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD7833	Phase 2
0.6937	Remote Similarity	NPD7831	Phase 2
0.6935	Remote Similarity	NPD2933	Approved
0.6935	Remote Similarity	NPD2934	Approved
0.6934	Remote Similarity	NPD9545	Approved
0.6923	Remote Similarity	NPD7458	Discontinued
0.6918	Remote Similarity	NPD2979	Phase 3
0.6914	Remote Similarity	NPD7199	Phase 2
0.689	Remote Similarity	NPD2898	Approved
0.6883	Remote Similarity	NPD3645	Discontinued
0.6871	Remote Similarity	NPD555	Phase 2
0.6867	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.6866	Remote Similarity	NPD7635	Approved
0.6866	Remote Similarity	NPD7843	Approved
0.6866	Remote Similarity	NPD5535	Approved
0.6863	Remote Similarity	NPD7236	Approved
0.6857	Remote Similarity	NPD3705	Approved
0.6857	Remote Similarity	NPD1281	Approved
0.6853	Remote Similarity	NPD5647	Approved
0.6853	Remote Similarity	NPD257	Approved
0.6853	Remote Similarity	NPD258	Approved
0.6846	Remote Similarity	NPD7742	Approved
0.6846	Remote Similarity	NPD2799	Discontinued
0.6846	Remote Similarity	NPD7743	Approved
0.6835	Remote Similarity	NPD6873	Phase 2
0.6829	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD2684	Approved
0.6807	Remote Similarity	NPD7228	Approved
0.6803	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.6803	Remote Similarity	NPD1613	Approved
0.68	Remote Similarity	NPD2438	Suspended
0.6797	Remote Similarity	NPD7910	Clinical (unspecified phase)
0.6797	Remote Similarity	NPD289	Clinical (unspecified phase)
0.6792	Remote Similarity	NPD37	Approved
0.6791	Remote Similarity	NPD6124	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD3847	Discontinued
0.6783	Remote Similarity	NPD2797	Approved
0.6781	Remote Similarity	NPD6798	Discontinued
0.6779	Remote Similarity	NPD7097	Phase 1
0.6774	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.677	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.677	Remote Similarity	NPD4966	Approved
0.677	Remote Similarity	NPD4967	Phase 2
0.677	Remote Similarity	NPD4965	Approved
0.6761	Remote Similarity	NPD4359	Approved
0.6759	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6752	Remote Similarity	NPD1653	Approved
0.675	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6746	Remote Similarity	NPD1809	Phase 2
0.6738	Remote Similarity	NPD5350	Clinical (unspecified phase)
0.6738	Remote Similarity	NPD5351	Clinical (unspecified phase)
0.6736	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6735	Remote Similarity	NPD259	Phase 1
0.6732	Remote Similarity	NPD6331	Phase 2
0.6731	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6715	Remote Similarity	NPD6671	Approved
0.6714	Remote Similarity	NPD1778	Approved
0.6714	Remote Similarity	NPD1751	Approved
0.6713	Remote Similarity	NPD8651	Approved
0.6711	Remote Similarity	NPD5958	Discontinued
0.6711	Remote Similarity	NPD4097	Suspended
0.6711	Remote Similarity	NPD4534	Discontinued
0.6711	Remote Similarity	NPD4579	Clinical (unspecified phase)
0.6711	Remote Similarity	NPD2157	Approved
0.6693	Remote Similarity	NPD288	Approved
0.6692	Remote Similarity	NPD6647	Phase 2
0.6692	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6691	Remote Similarity	NPD7159	Clinical (unspecified phase)
0.669	Remote Similarity	NPD9269	Phase 2
0.669	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.669	Remote Similarity	NPD1608	Approved
0.6689	Remote Similarity	NPD2531	Phase 2
0.6689	Remote Similarity	NPD943	Approved
0.6689	Remote Similarity	NPD6346	Approved
0.6688	Remote Similarity	NPD5699	Approved
0.6667	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD2028	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6674	Discontinued
0.6667	Remote Similarity	NPD6362	Approved
0.6667	Remote Similarity	NPD7315	Approved
0.6667	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3268	Approved
0.6667	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3882	Suspended
0.6647	Remote Similarity	NPD7473	Discontinued
0.6646	Remote Similarity	NPD7819	Suspended
0.6646	Remote Similarity	NPD7239	Suspended
0.6644	Remote Similarity	NPD4340	Discontinued
0.6644	Remote Similarity	NPD4908	Phase 1
0.6643	Remote Similarity	NPD4093	Discontinued
0.6643	Remote Similarity	NPD1651	Approved
0.6642	Remote Similarity	NPD1792	Phase 2
0.6622	Remote Similarity	NPD4248	Discontinued
0.6622	Remote Similarity	NPD4062	Phase 3
0.6622	Remote Similarity	NPD6233	Phase 2
0.6621	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6621	Remote Similarity	NPD6584	Phase 3
0.662	Remote Similarity	NPD422	Phase 1
0.662	Remote Similarity	NPD1611	Approved
0.6618	Remote Similarity	NPD9379	Approved
0.6618	Remote Similarity	NPD9377	Approved
0.6614	Remote Similarity	NPD844	Approved
0.6604	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6601	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6597	Remote Similarity	NPD5311	Approved
0.6597	Remote Similarity	NPD6696	Suspended
0.6597	Remote Similarity	NPD5310	Approved
0.6587	Remote Similarity	NPD845	Approved
0.6584	Remote Similarity	NPD1934	Approved
0.6579	Remote Similarity	NPD2161	Phase 2
0.6579	Remote Similarity	NPD4476	Approved
0.6579	Remote Similarity	NPD5406	Approved
0.6579	Remote Similarity	NPD5404	Approved
0.6579	Remote Similarity	NPD4477	Approved
0.6579	Remote Similarity	NPD5405	Approved
0.6579	Remote Similarity	NPD5408	Approved
0.6575	Remote Similarity	NPD9569	Approved
0.6573	Remote Similarity	NPD3972	Approved
0.6573	Remote Similarity	NPD2233	Approved

Structure

NPC30174 OpenBabel07101718242D 28 30 0 0 1 0 0 0 0 0999 V2000 -2.5873 -0.0388 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 -1.4538 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 1.0827 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 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 0.9781 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 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 0.1691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0622 -3.5000 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 7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6603 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 O 0 0 0 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 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 23 1 0 0 0 0 5 7 2 0 0 0 0 5 18 1 0 0 0 0 6 8 2 0 0 0 0 6 18 1 0 0 0 0 7 20 1 0 0 0 0 8 22 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 19 1 0 0 0 0 11 14 1 0 0 0 0 11 19 2 0 0 0 0 12 24 1 0 0 0 0 13 23 1 0 0 0 0 14 28 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 16 23 1 6 0 0 0 17 19 1 0 0 0 0 17 24 1 6 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 24 1 6 0 0 0 24 4 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	5471279
ChEMBL	CHEMBL496064
ZINC

Physicochemical Properties

Molecular Weight:	384.23
ALogP:	1.159
MLogP:	3.66
XLogP:	7.289
# Rotatable Bonds:	11
Polar Surface Area:	66.76
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	28

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