NPASS Natural Product

Natural Product: NPC76453

Natural Product ID:	NPC76453
Common Name:	(5Z)-3-Benzyl-5-[(3,5-Dichloro-4-Hydroxyphenyl)Methylidene]-4-Propan-2-Ylfuran-2-One
IUPAC Name:	(5Z)-3-benzyl-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-propan-2-ylfuran-2-one
Synonyms:
Molecular Formula:	C21H18Cl2O3
Standard InCHIKey:	OLAZDNWZIHSQMW-WQRHYEAKSA-N
Standard InCHI:	InChI=1S/C21H18Cl2O3/c1-12(2)19-15(8-13-6-4-3-5-7-13)21(25)26-18(19)11-14-9-16(22)20(24)17(23)10-14/h3-7,9-12,24H,8H2,1-2H3/b18-11-
Canonical SMILES:	CC(C1=C(Cc2ccccc2)C(=O)O/C/1=Cc1cc(Cl)c(c(c1)Cl)O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO19804	Lycopodium saururus	Species	Lycopodiaceae	Eukaryota	UNPD*
NPO7240	Osteospermum oppositifolium	Species	Asteraceae	Eukaryota	UNPD*
NPO8945	Grevillea robusta	Species	Proteaceae	Eukaryota	UNPD*
NPO7788	Rana catesbeiana	Species	Ranidae	Eukaryota	UNPD*
NPO28833	Eleutherococcus sieboldianus	Species	Araliaceae	Eukaryota	UNPD*
NPO18618	Neurolaena lobata	Species	Asteraceae	Eukaryota	UNPD*
NPO8811	Cytisus prolifer	Species	Fabaceae	Eukaryota	UNPD*
NPO12744	Ajuga nipponensis	Species	Lamiaceae	Eukaryota	UNPD*
NPO10879	Lasius meridionalis	Species	Formicidae	Eukaryota	UNPD*
NPO8305	Katsuwonus pelamis	Species	Scombridae	Eukaryota	UNPD*
NPO1969	Streptomyces pilosus	Species	Streptomycetaceae	Bacteria	UNPD*
NPO8426	Tinospora rumphii	Species	Menispermaceae	Eukaryota	UNPD*
NPO1537	Vaccinium arctostaphylos	Species	Ericaceae	Eukaryota	UNPD*
NPO3613	Eriobotrya deflexa	Species	Rosaceae	Eukaryota	UNPD*
NPO4198	Ungernia vvedenskyi	Species	Amaryllidaceae	Eukaryota	UNPD*
NPO4541	Capnella lacertiliensis	Species	Nephtheidae	Eukaryota	UNPD*
NPO19541	Smilax moranensis	Species	Smilacaceae	Eukaryota	UNPD*
NPO8623	Anneissia japonica	Species	Comatulidae	Eukaryota	UNPD*
NPO5335	Nostoc sp	Species	Nostocaceae	Bacteria	UNPD*
NPO23436	Cladrastis sikokiana	Species	Fabaceae	Eukaryota	UNPD*
NPO834	Peperomia clusiifolia	Species	Piperaceae	Eukaryota	UNPD*
NPO9705	Meyerozyma guilliermondii	Species	Debaryomycetaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
GI50	56

Activity Type	# Activity
Cell Line	56

Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT367	Cell Line	MDA-N	Homo sapiens	GI50	18323.14	nM	PubChem BioAssay data set
NPT368	Cell Line	SN12C	Homo sapiens	GI50	17179.08	nM	PubChem BioAssay data set
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50	13835.66	nM	PubChem BioAssay data set
NPT369	Cell Line	ACHN	Homo sapiens	GI50	17338.04	nM	PubChem BioAssay data set
NPT371	Cell Line	UO-31	Homo sapiens	GI50	14060.48	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50	16292.96	nM	PubChem BioAssay data set
NPT90	Cell Line	DU-145	Homo sapiens	GI50	16032.45	nM	PubChem BioAssay data set
NPT374	Cell Line	SF-539	Homo sapiens	GI50	21478.3	nM	PubChem BioAssay data set
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50	18706.82	nM	PubChem BioAssay data set
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50	16749.43	nM	PubChem BioAssay data set
NPT376	Cell Line	A498	Homo sapiens	GI50	23713.74	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50	17378.01	nM	PubChem BioAssay data set
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50	14223.29	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	21183.61	nM	PubChem BioAssay data set
NPT379	Cell Line	HOP-62	Homo sapiens	GI50	20183.66	nM	PubChem BioAssay data set
NPT380	Cell Line	U-251	Homo sapiens	GI50	17660.38	nM	PubChem BioAssay data set
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50	23334.58	nM	PubChem BioAssay data set
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50	21677.04	nM	PubChem BioAssay data set
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50	20511.62	nM	PubChem BioAssay data set
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50	16904.41	nM	PubChem BioAssay data set
NPT383	Cell Line	SNB-19	Homo sapiens	GI50	17060.82	nM	PubChem BioAssay data set
NPT384	Cell Line	TK-10	Homo sapiens	GI50	26001.6	nM	PubChem BioAssay data set
NPT385	Cell Line	SR	Homo sapiens	GI50	21827.3	nM	PubChem BioAssay data set
NPT323	Cell Line	SW-620	Homo sapiens	GI50	23067.47	nM	PubChem BioAssay data set
NPT386	Cell Line	KM12	Homo sapiens	GI50	16749.43	nM	PubChem BioAssay data set
NPT387	Cell Line	M14	Homo sapiens	GI50	19054.61	nM	PubChem BioAssay data set
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50	18030.18	nM	PubChem BioAssay data set
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50	17338.04	nM	PubChem BioAssay data set
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50	15559.66	nM	PubChem BioAssay data set
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50	17378.01	nM	PubChem BioAssay data set
NPT457	Cell Line	BT-549	Homo sapiens	GI50	10000	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	GI50	21577.44	nM	PubChem BioAssay data set
NPT392	Cell Line	SNB-75	Homo sapiens	GI50	20137.24	nM	PubChem BioAssay data set
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50	18578.04	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	18197.01	nM	PubChem BioAssay data set
NPT393	Cell Line	HCT-116	Homo sapiens	GI50	18155.16	nM	PubChem BioAssay data set
NPT395	Cell Line	SF-268	Homo sapiens	GI50	22646.44	nM	PubChem BioAssay data set
NPT306	Cell Line	PC-3	Homo sapiens	GI50	16943.38	nM	PubChem BioAssay data set
NPT83	Cell Line	MCF7	Homo sapiens	GI50	27925.44	nM	PubChem BioAssay data set
NPT394	Cell Line	EKVX	Homo sapiens	GI50	26061.54	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	19186.69	nM	PubChem BioAssay data set
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	18197.01	nM	PubChem BioAssay data set
NPT398	Cell Line	UACC-62	Homo sapiens	GI50	16943.38	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	15812.48	nM	PubChem BioAssay data set
NPT400	Cell Line	MDA-MB-435	Homo sapiens	GI50	17258.38	nM	PubChem BioAssay data set
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50	19408.86	nM	PubChem BioAssay data set
NPT399	Cell Line	SF-295	Homo sapiens	GI50	16032.45	nM	PubChem BioAssay data set
NPT402	Cell Line	Hs-578T	Homo sapiens	GI50	21777.1	nM	PubChem BioAssay data set
NPT403	Cell Line	UACC-257	Homo sapiens	GI50	16904.41	nM	PubChem BioAssay data set
NPT401	Cell Line	786-0	Homo sapiens	GI50	17100.15	nM	PubChem BioAssay data set
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50	15958.79	nM	PubChem BioAssay data set
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50	20323.57	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	18450.15	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50	16943.38	nM	PubChem BioAssay data set
NPT406	Cell Line	RXF 393	Homo sapiens	GI50	16405.9	nM	PubChem BioAssay data set
NPT407	Cell Line	COLO 205	Homo sapiens	GI50	17418.07	nM	PubChem BioAssay data set

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 NPC76453 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	201
0.1-0.2	1177
0.2-0.3	2556
0.3-0.4	7365
0.4-0.5	6925
0.5-0.6	8439
0.6-0.7	4125
0.7-0.8	98
0.8-0.85	0
0.85-0.9	2
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9683	High Similarity	NPC30390
0.8905	High Similarity	NPC182475
0.8686	High Similarity	NPC86087
0.7939	Intermediate Similarity	NPC471033
0.7939	Intermediate Similarity	NPC311091
0.7923	Intermediate Similarity	NPC128249
0.7891	Intermediate Similarity	NPC17693
0.7795	Intermediate Similarity	NPC79543
0.7721	Intermediate Similarity	NPC14141
0.7643	Intermediate Similarity	NPC246991
0.7613	Intermediate Similarity	NPC472623
0.7576	Intermediate Similarity	NPC296526
0.7554	Intermediate Similarity	NPC8058
0.7519	Intermediate Similarity	NPC19290
0.7483	Intermediate Similarity	NPC139335
0.7481	Intermediate Similarity	NPC264976
0.7465	Intermediate Similarity	NPC48909
0.7462	Intermediate Similarity	NPC183700
0.7447	Intermediate Similarity	NPC217431
0.7445	Intermediate Similarity	NPC42644
0.7444	Intermediate Similarity	NPC51345
0.7442	Intermediate Similarity	NPC31274
0.7422	Intermediate Similarity	NPC29989
0.7422	Intermediate Similarity	NPC70843
0.7422	Intermediate Similarity	NPC69332
0.7422	Intermediate Similarity	NPC95178
0.741	Intermediate Similarity	NPC288945
0.7364	Intermediate Similarity	NPC260952
0.7357	Intermediate Similarity	NPC137416
0.7338	Intermediate Similarity	NPC473942
0.7324	Intermediate Similarity	NPC2596
0.7308	Intermediate Similarity	NPC206341
0.7305	Intermediate Similarity	NPC474476
0.7293	Intermediate Similarity	NPC91452
0.7286	Intermediate Similarity	NPC89630
0.7284	Intermediate Similarity	NPC49315
0.7279	Intermediate Similarity	NPC293424
0.7266	Intermediate Similarity	NPC120693
0.7266	Intermediate Similarity	NPC261573
0.7266	Intermediate Similarity	NPC8931
0.7252	Intermediate Similarity	NPC88141
0.7241	Intermediate Similarity	NPC173034
0.7231	Intermediate Similarity	NPC156648
0.7222	Intermediate Similarity	NPC245561
0.7209	Intermediate Similarity	NPC127676
0.7206	Intermediate Similarity	NPC325295
0.7206	Intermediate Similarity	NPC76308
0.7203	Intermediate Similarity	NPC79332
0.7192	Intermediate Similarity	NPC202743
0.7185	Intermediate Similarity	NPC244403
0.7185	Intermediate Similarity	NPC23402
0.7176	Intermediate Similarity	NPC281604
0.7174	Intermediate Similarity	NPC474874
0.7165	Intermediate Similarity	NPC52472
0.7162	Intermediate Similarity	NPC90431
0.7154	Intermediate Similarity	NPC188677
0.7153	Intermediate Similarity	NPC214246
0.7153	Intermediate Similarity	NPC131684
0.7153	Intermediate Similarity	NPC478071
0.7143	Intermediate Similarity	NPC90577
0.7143	Intermediate Similarity	NPC151237
0.7121	Intermediate Similarity	NPC234639
0.7095	Intermediate Similarity	NPC311742
0.7071	Intermediate Similarity	NPC7830
0.7068	Intermediate Similarity	NPC63345
0.7068	Intermediate Similarity	NPC116842
0.7068	Intermediate Similarity	NPC21162
0.7059	Intermediate Similarity	NPC322197
0.7055	Intermediate Similarity	NPC151030
0.7055	Intermediate Similarity	NPC269383
0.7054	Intermediate Similarity	NPC291426
0.7054	Intermediate Similarity	NPC304638
0.7045	Intermediate Similarity	NPC146096
0.7042	Intermediate Similarity	NPC33402
0.7037	Intermediate Similarity	NPC109241
0.7034	Intermediate Similarity	NPC477300
0.7034	Intermediate Similarity	NPC194979
0.7034	Intermediate Similarity	NPC64111
0.7031	Intermediate Similarity	NPC253746
0.7029	Intermediate Similarity	NPC94298
0.7029	Intermediate Similarity	NPC27633
0.7027	Intermediate Similarity	NPC68779
0.7027	Intermediate Similarity	NPC5310
0.7027	Intermediate Similarity	NPC4982
0.7027	Intermediate Similarity	NPC300776
0.7027	Intermediate Similarity	NPC176814
0.7025	Intermediate Similarity	NPC282294
0.7024	Intermediate Similarity	NPC470422
0.7021	Intermediate Similarity	NPC296202
0.7015	Intermediate Similarity	NPC139946
0.7008	Intermediate Similarity	NPC260000
0.7007	Intermediate Similarity	NPC471928
0.7007	Intermediate Similarity	NPC471925
0.7007	Intermediate Similarity	NPC66643
0.7007	Intermediate Similarity	NPC131192
0.7007	Intermediate Similarity	NPC325646
0.7007	Intermediate Similarity	NPC28951
0.7007	Intermediate Similarity	NPC471924
0.7	Intermediate Similarity	NPC470849
0.7	Intermediate Similarity	NPC106688
0.7	Intermediate Similarity	NPC470848
0.6994	Remote Similarity	NPC298401
0.6993	Remote Similarity	NPC49938
0.6993	Remote Similarity	NPC88403
0.6993	Remote Similarity	NPC197832
0.6992	Remote Similarity	NPC75272
0.6992	Remote Similarity	NPC471954
0.6986	Remote Similarity	NPC285361
0.6986	Remote Similarity	NPC2989
0.6985	Remote Similarity	NPC285350
0.6982	Remote Similarity	NPC86678
0.6978	Remote Similarity	NPC42657
0.6978	Remote Similarity	NPC141791
0.6978	Remote Similarity	NPC263386
0.6974	Remote Similarity	NPC9218
0.6972	Remote Similarity	NPC306100
0.6972	Remote Similarity	NPC212541
0.697	Remote Similarity	NPC68850
0.6966	Remote Similarity	NPC219923
0.6966	Remote Similarity	NPC167463
0.6966	Remote Similarity	NPC46192
0.6959	Remote Similarity	NPC155209
0.6959	Remote Similarity	NPC168799
0.6957	Remote Similarity	NPC471926
0.6954	Remote Similarity	NPC327612
0.6954	Remote Similarity	NPC319870
0.6954	Remote Similarity	NPC73078
0.6954	Remote Similarity	NPC148738
0.6953	Remote Similarity	NPC171843
0.6953	Remote Similarity	NPC280869
0.6951	Remote Similarity	NPC473696
0.695	Remote Similarity	NPC472271
0.6948	Remote Similarity	NPC200207
0.6947	Remote Similarity	NPC13495
0.6947	Remote Similarity	NPC243677
0.6944	Remote Similarity	NPC303680
0.6944	Remote Similarity	NPC84076
0.6944	Remote Similarity	NPC204579
0.6944	Remote Similarity	NPC179777
0.6944	Remote Similarity	NPC110211
0.6944	Remote Similarity	NPC90128
0.694	Remote Similarity	NPC252544
0.694	Remote Similarity	NPC321252
0.6939	Remote Similarity	NPC108553
0.6939	Remote Similarity	NPC198388
0.6939	Remote Similarity	NPC320819
0.6939	Remote Similarity	NPC318799
0.6933	Remote Similarity	NPC223616
0.6933	Remote Similarity	NPC317045
0.6933	Remote Similarity	NPC246177
0.6929	Remote Similarity	NPC473388
0.6929	Remote Similarity	NPC478121
0.6929	Remote Similarity	NPC233282
0.6929	Remote Similarity	NPC72977
0.6928	Remote Similarity	NPC474061
0.6928	Remote Similarity	NPC227778
0.6923	Remote Similarity	NPC213414
0.6923	Remote Similarity	NPC221798
0.6923	Remote Similarity	NPC68269
0.6923	Remote Similarity	NPC184219
0.6918	Remote Similarity	NPC241354
0.6918	Remote Similarity	NPC208536
0.6917	Remote Similarity	NPC17525
0.6914	Remote Similarity	NPC472404
0.6913	Remote Similarity	NPC248150
0.6913	Remote Similarity	NPC106406
0.6913	Remote Similarity	NPC194970
0.6909	Remote Similarity	NPC470081
0.6906	Remote Similarity	NPC328694
0.6906	Remote Similarity	NPC474890
0.6906	Remote Similarity	NPC161943
0.6906	Remote Similarity	NPC273282
0.6901	Remote Similarity	NPC121168
0.6901	Remote Similarity	NPC27198
0.6901	Remote Similarity	NPC67300
0.6901	Remote Similarity	NPC477151
0.6901	Remote Similarity	NPC132518
0.6901	Remote Similarity	NPC46634
0.6901	Remote Similarity	NPC68167
0.6897	Remote Similarity	NPC78061
0.6897	Remote Similarity	NPC123722
0.6897	Remote Similarity	NPC5018
0.6897	Remote Similarity	NPC151167
0.6897	Remote Similarity	NPC276466
0.6897	Remote Similarity	NPC159987
0.6897	Remote Similarity	NPC122359
0.6897	Remote Similarity	NPC123228
0.6894	Remote Similarity	NPC92623
0.6894	Remote Similarity	NPC113457
0.6894	Remote Similarity	NPC1065
0.6894	Remote Similarity	NPC135464
0.6892	Remote Similarity	NPC61
0.6892	Remote Similarity	NPC5419
0.6892	Remote Similarity	NPC25581
0.6892	Remote Similarity	NPC327204
0.6892	Remote Similarity	NPC323379
0.6892	Remote Similarity	NPC18074
0.6889	Remote Similarity	NPC177576
0.6886	Remote Similarity	NPC472032
0.6884	Remote Similarity	NPC277394

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC76453 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	212
0.1-0.2	953
0.2-0.3	1096
0.3-0.4	2687
0.4-0.5	2456
0.5-0.6	1368
0.6-0.7	369
0.7-0.8	18
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8345	Intermediate Similarity	NPD2370	Clinical (unspecified phase)
0.8015	Intermediate Similarity	NPD454	Approved
0.7929	Intermediate Similarity	NPD1184	Approved
0.7483	Intermediate Similarity	NPD5958	Discontinued
0.7436	Intermediate Similarity	NPD8438	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD4534	Discontinued
0.7333	Intermediate Similarity	NPD2354	Approved
0.7234	Intermediate Similarity	NPD2797	Approved
0.7181	Intermediate Similarity	NPD2355	Clinical (unspecified phase)
0.7181	Intermediate Similarity	NPD2353	Approved
0.7153	Intermediate Similarity	NPD1894	Discontinued
0.7132	Intermediate Similarity	NPD5909	Discontinued
0.7132	Intermediate Similarity	NPD694	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD3887	Approved
0.7095	Intermediate Similarity	NPD4978	Clinical (unspecified phase)
0.7071	Intermediate Similarity	NPD1535	Discovery
0.705	Intermediate Similarity	NPD4589	Approved
0.7029	Intermediate Similarity	NPD9545	Approved
0.7025	Intermediate Similarity	NPD958	Approved
0.7021	Intermediate Similarity	NPD1481	Phase 2
0.6986	Remote Similarity	NPD3764	Approved
0.6986	Remote Similarity	NPD3268	Approved
0.6985	Remote Similarity	NPD1476	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD957	Approved
0.6905	Remote Similarity	NPD2934	Approved
0.6905	Remote Similarity	NPD2933	Approved
0.6894	Remote Similarity	NPD2379	Clinical (unspecified phase)
0.6887	Remote Similarity	NPD1501	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD3847	Discontinued
0.685	Remote Similarity	NPD2860	Approved
0.685	Remote Similarity	NPD2859	Approved
0.6846	Remote Similarity	NPD6355	Discontinued
0.6822	Remote Similarity	NPD3020	Approved
0.6821	Remote Similarity	NPD2799	Discontinued
0.6806	Remote Similarity	NPD1283	Approved
0.6783	Remote Similarity	NPD1157	Approved
0.6783	Remote Similarity	NPD1608	Approved
0.6783	Remote Similarity	NPD4878	Approved
0.678	Remote Similarity	NPD6312	Discontinued
0.6776	Remote Similarity	NPD2935	Discontinued
0.6767	Remote Similarity	NPD3134	Approved
0.6765	Remote Similarity	NPD7959	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD9493	Approved
0.6759	Remote Similarity	NPD987	Approved
0.6759	Remote Similarity	NPD1203	Approved
0.6757	Remote Similarity	NPD6798	Discontinued
0.6757	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6741	Remote Similarity	NPD5451	Approved
0.6736	Remote Similarity	NPD4359	Approved
0.6735	Remote Similarity	NPD2614	Approved
0.6725	Remote Similarity	NPD8014	Clinical (unspecified phase)
0.6716	Remote Similarity	NPD9265	Clinical (unspecified phase)
0.6715	Remote Similarity	NPD5535	Approved
0.6711	Remote Similarity	NPD6663	Approved
0.6711	Remote Similarity	NPD4062	Phase 3
0.6711	Remote Similarity	NPD6233	Phase 2
0.6692	Remote Similarity	NPD3097	Clinical (unspecified phase)
0.669	Remote Similarity	NPD2932	Approved
0.669	Remote Similarity	NPD3019	Approved
0.6688	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5736	Approved
0.6667	Remote Similarity	NPD1241	Discontinued
0.6645	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6644	Remote Similarity	NPD3267	Approved
0.6644	Remote Similarity	NPD3266	Approved
0.6619	Remote Similarity	NPD690	Clinical (unspecified phase)
0.6603	Remote Similarity	NPD8166	Discontinued
0.6603	Remote Similarity	NPD4628	Phase 3
0.6603	Remote Similarity	NPD7003	Approved
0.6599	Remote Similarity	NPD2798	Approved
0.6597	Remote Similarity	NPD1281	Approved
0.6597	Remote Similarity	NPD422	Phase 1
0.6579	Remote Similarity	NPD1654	Clinical (unspecified phase)
0.6577	Remote Similarity	NPD2598	Clinical (unspecified phase)
0.6575	Remote Similarity	NPD3225	Approved
0.6575	Remote Similarity	NPD1876	Approved
0.6573	Remote Similarity	NPD17	Approved
0.6571	Remote Similarity	NPD256	Approved
0.6571	Remote Similarity	NPD255	Approved
0.6564	Remote Similarity	NPD4018	Clinical (unspecified phase)
0.6552	Remote Similarity	NPD9717	Approved
0.6552	Remote Similarity	NPD3972	Approved
0.6543	Remote Similarity	NPD4972	Discontinued
0.6541	Remote Similarity	NPD1578	Phase 2
0.6533	Remote Similarity	NPD2313	Discontinued
0.6531	Remote Similarity	NPD1164	Approved
0.6527	Remote Similarity	NPD3365	Discontinued
0.6524	Remote Similarity	NPD3465	Clinical (unspecified phase)
0.6516	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6516	Remote Similarity	NPD2344	Approved
0.651	Remote Similarity	NPD6832	Phase 2
0.6507	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6503	Remote Similarity	NPD5585	Approved
0.6503	Remote Similarity	NPD4424	Discontinued
0.6503	Remote Similarity	NPD3274	Phase 2
0.65	Remote Similarity	NPD6273	Approved
0.6497	Remote Similarity	NPD3750	Approved
0.6496	Remote Similarity	NPD2067	Discontinued
0.6494	Remote Similarity	NPD4308	Phase 3
0.649	Remote Similarity	NPD8032	Phase 2
0.6478	Remote Similarity	NPD7040	Clinical (unspecified phase)
0.6478	Remote Similarity	NPD7041	Phase 2
0.6471	Remote Similarity	NPD1358	Approved
0.6471	Remote Similarity	NPD5822	Clinical (unspecified phase)
0.6467	Remote Similarity	NPD7095	Approved
0.6463	Remote Similarity	NPD1888	Phase 1
0.6458	Remote Similarity	NPD4626	Approved
0.6458	Remote Similarity	NPD5846	Approved
0.6458	Remote Similarity	NPD6516	Phase 2
0.6452	Remote Similarity	NPD4477	Approved
0.6452	Remote Similarity	NPD4476	Approved
0.6447	Remote Similarity	NPD4060	Phase 1
0.6447	Remote Similarity	NPD1240	Approved
0.6447	Remote Similarity	NPD2979	Phase 3
0.6439	Remote Similarity	NPD2066	Phase 3
0.6439	Remote Similarity	NPD1238	Approved
0.6433	Remote Similarity	NPD3366	Approved
0.6429	Remote Similarity	NPD4537	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD4538	Approved
0.6429	Remote Similarity	NPD4536	Approved
0.6423	Remote Similarity	NPD9266	Approved
0.6423	Remote Similarity	NPD74	Approved
0.6415	Remote Similarity	NPD7440	Discontinued
0.6414	Remote Similarity	NPD915	Approved
0.6408	Remote Similarity	NPD9568	Approved
0.6392	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6392	Remote Similarity	NPD4110	Phase 3
0.6389	Remote Similarity	NPD4196	Clinical (unspecified phase)
0.6389	Remote Similarity	NPD1651	Approved
0.6389	Remote Similarity	NPD1855	Clinical (unspecified phase)
0.6387	Remote Similarity	NPD5588	Approved
0.6387	Remote Similarity	NPD7033	Discontinued
0.6383	Remote Similarity	NPD2629	Approved
0.6377	Remote Similarity	NPD3021	Approved
0.6377	Remote Similarity	NPD3022	Approved
0.6376	Remote Similarity	NPD5647	Approved
0.6369	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD7029	Discontinued
0.6364	Remote Similarity	NPD1607	Approved
0.6358	Remote Similarity	NPD5163	Phase 2
0.6352	Remote Similarity	NPD2309	Approved
0.6352	Remote Similarity	NPD6190	Approved
0.635	Remote Similarity	NPD9264	Approved
0.635	Remote Similarity	NPD9263	Approved
0.635	Remote Similarity	NPD9267	Approved
0.6346	Remote Similarity	NPD1537	Approved
0.6346	Remote Similarity	NPD1538	Phase 1
0.6346	Remote Similarity	NPD1519	Approved
0.6331	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6329	Remote Similarity	NPD2976	Clinical (unspecified phase)
0.6325	Remote Similarity	NPD7460	Discontinued
0.6312	Remote Similarity	NPD5058	Phase 3
0.6308	Remote Similarity	NPD5122	Clinical (unspecified phase)
0.6306	Remote Similarity	NPD2346	Discontinued
0.6306	Remote Similarity	NPD7611	Approved
0.6304	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6301	Remote Similarity	NPD3496	Discontinued
0.6301	Remote Similarity	NPD4879	Approved
0.6296	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.6296	Remote Similarity	NPD6647	Phase 2
0.6296	Remote Similarity	NPD5049	Phase 3
0.6296	Remote Similarity	NPD1929	Approved
0.6296	Remote Similarity	NPD1930	Approved
0.6296	Remote Similarity	NPD3364	Phase 3
0.6296	Remote Similarity	NPD1940	Clinical (unspecified phase)
0.6292	Remote Similarity	NPD1163	Approved
0.6289	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6282	Remote Similarity	NPD5960	Phase 3
0.628	Remote Similarity	NPD7458	Discontinued
0.628	Remote Similarity	NPD3455	Phase 2
0.628	Remote Similarity	NPD3769	Discontinued
0.6279	Remote Similarity	NPD2403	Approved
0.6277	Remote Similarity	NPD968	Approved
0.6276	Remote Similarity	NPD5691	Approved
0.6273	Remote Similarity	NPD6799	Approved
0.6269	Remote Similarity	NPD1616	Discontinued
0.6268	Remote Similarity	NPD5951	Approved
0.6267	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6266	Remote Similarity	NPD7596	Clinical (unspecified phase)
0.626	Remote Similarity	NPD1432	Clinical (unspecified phase)
0.625	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.625	Remote Similarity	NPD5536	Phase 2
0.6242	Remote Similarity	NPD5408	Approved
0.6242	Remote Similarity	NPD2438	Suspended
0.6242	Remote Similarity	NPD196	Phase 1
0.6242	Remote Similarity	NPD5404	Approved
0.6242	Remote Similarity	NPD5406	Approved
0.6242	Remote Similarity	NPD1523	Approved
0.6242	Remote Similarity	NPD5405	Approved
0.6242	Remote Similarity	NPD1551	Phase 2
0.6242	Remote Similarity	NPD1522	Approved
0.6242	Remote Similarity	NPD2531	Phase 2
0.6235	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6235	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6234	Remote Similarity	NPD4140	Approved
0.6234	Remote Similarity	NPD4307	Phase 2
0.6233	Remote Similarity	NPD1778	Approved
0.6218	Remote Similarity	NPD7097	Phase 1
0.6218	Remote Similarity	NPD1536	Approved
0.6211	Remote Similarity	NPD6815	Approved

Structure

CID76453 OpenBabel06191715412D 26 28 0 0 0 0 0 0 0 0999 V2000 0.2738 -3.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 -2.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2360 1.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6428 0.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2415 1.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0550 -0.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6537 0.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4727 -0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0169 -2.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0605 0.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 1.5055 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 -1.4945 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 0.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 1.1215 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 12 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 13 2 0 0 0 0 7 13 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 14 2 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 17 2 0 0 0 0 11 14 1 0 0 0 0 11 18 2 0 0 0 0 12 19 1 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5468142
ChEMBL	CHEMBL1975384
ZINC

Physicochemical Properties

Molecular Weight:	388.06
ALogP:	2.0639
MLogP:	3.22
XLogP:	7.03
# Rotatable Bonds:	9
Polar Surface Area:	46.53
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	26

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