NPASS Natural Product

Natural Product: NPC476450

Natural Product ID:	NPC476450
Common Name:	Sid504441
IUPAC Name:	9-(2,3-dihydroxy-3-methylbutoxy)-[1,3]dioxolo[4,5-g]chromen-6-one
Synonyms:
Molecular Formula:	C15H16O7
Standard InCHIKey:	RDPGEFVUMRTSBB-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C15H16O7/c1-15(2,18)11(16)6-19-13-8-3-4-12(17)22-9(8)5-10-14(13)21-7-20-10/h3-5,11,16,18H,6-7H2,1-2H3
Canonical SMILES:	O=c1ccc2c(o1)cc1c(c2OCC(C(O)(C)C)O)OCO1
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
NPO32530	pterocaulon sp.	Species	Asteraceae	Eukaryota				PMID[23069682]

Biological Activity

Activity Type	# Activity
GI50	59
IC50	3
Others	2

Activity Type	# Activity
Cell Line	63
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		100000	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	GI50		100000	nM	22694318
NPT403	Cell Line	UACC-257	Homo sapiens	GI50		100000	nM	17896816
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50		100000	nM	7525959
NPT466	Cell Line	U-937	Homo sapiens	IC50	=	191900	nM	23567957
NPT401	Cell Line	786-0	Homo sapiens	GI50		100000	nM	Open TG-GATES in vivo data: Biochemistry
NPT368	Cell Line	SN12C	Homo sapiens	GI50		100000	nM	Open TG-GATES in vivo data: Hematology
NPT407	Cell Line	COLO 205	Homo sapiens	GI50		100000	nM	15646539
NPT579	Cell Line	DLD-1	Homo sapiens	GI50		100000	nM	25630222
NPT406	Cell Line	RXF 393	Homo sapiens	GI50		100000	nM	17567121
NPT577	Cell Line	RXF 631	Homo sapiens	GI50		100000	nM	21920638
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50		100000	nM	24087924
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50		100000	nM	24183589
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50		100000	nM	25856683
NPT393	Cell Line	HCT-116	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT399	Cell Line	SF-295	Homo sapiens	GI50		100000	nM	22206869
NPT395	Cell Line	SF-268	Homo sapiens	GI50		100000	nM	17850214
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50		100000	nM	12027740
NPT383	Cell Line	SNB-19	Homo sapiens	GI50		100000	nM	17918910
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50		100000	nM	17722904
NPT574	Cell Line	XF498	Homo sapiens	GI50		100000	nM	DrugMatrix in vitro pharmacology data
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50		100000	nM	DrugMatrix in vivo data: Hematology
NPT323	Cell Line	SW-620	Homo sapiens	GI50		100000	nM	23369536
NPT731	Cell Line	LXFL 529	Homo sapiens	GI50		100000	nM	19128055
NPT573	Cell Line	M19-MEL	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT376	Cell Line	A498	Homo sapiens	GI50		100000	nM	21982796
NPT76	Cell Line	C6	Rattus norvegicus	IC50	=	76400	nM	10.6019/CHEMBL1201861
NPT2	Others	Unspecified		IC50	=	75600	nM	10.6019/CHEMBL1201861
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50		100000	nM	18077363
NPT139	Cell Line	HT-29	Homo sapiens	GI50		100000	nM	DrugMatrix in vitro pharmacology data
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50		100000	nM	DrugMatrix in vitro pharmacology data
NPT575	Cell Line	KM-20L2	Homo sapiens	GI50		100000	nM	DrugMatrix in vitro pharmacology data
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50		100000	nM	20022253
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50		100000	nM	15730242
NPT466	Cell Line	U-937	Homo sapiens	CC50	=	420000	nM	19581457
NPT576	Cell Line	DMS-114	Homo sapiens	GI50		100000	nM	19581457
NPT384	Cell Line	TK-10	Homo sapiens	GI50		100000	nM	20584605
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50		100000	nM	25585025
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50		100000	nM	11908979
NPT394	Cell Line	EKVX	Homo sapiens	GI50		100000	nM	26358281
NPT572	Cell Line	DMS-273	Homo sapiens	GI50		100000	nM	18183025
NPT148	Cell Line	HCT-15	Homo sapiens	GI50		100000	nM	23398362
NPT392	Cell Line	SNB-75	Homo sapiens	GI50		71944.9	nM	23398362
NPT385	Cell Line	SR	Homo sapiens	GI50		100000	nM	23398362
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50		100000	nM	22123322
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50		100000	nM	11325232
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50		100000	nM	23350733
NPT111	Cell Line	K562	Homo sapiens	GI50		100000	nM	23149227
NPT116	Cell Line	HL-60	Homo sapiens	GI50		100000	nM	26005918
NPT398	Cell Line	UACC-62	Homo sapiens	GI50		100000	nM	7143376
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50		100000	nM	17035027
NPT369	Cell Line	ACHN	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT387	Cell Line	M14	Homo sapiens	GI50		100000	nM	18809939
NPT466	Cell Line	U-937	Homo sapiens	Activity	=	38	%	18362195
NPT374	Cell Line	SF-539	Homo sapiens	GI50		100000	nM	18519713
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50		100000	nM	21515059
NPT732	Cell Line	HOP-18	Homo sapiens	GI50		100000	nM	DrugMatrix in vitro pharmacology data
NPT371	Cell Line	UO-31	Homo sapiens	GI50		100000	nM	Open TG-GATES in vivo data: Biochemistry
NPT379	Cell Line	HOP-62	Homo sapiens	GI50		100000	nM	24126094
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50		100000	nM	10.1016/j.cropro.2012.12.021
NPT380	Cell Line	U-251	Homo sapiens	GI50		100000	nM	19627125
NPT386	Cell Line	KM12	Homo sapiens	GI50		100000	nM	8229009
NPT372	Cell Line	HOP-92	Homo sapiens	GI50		100000	nM	17887720
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50		100000	nM	17958396

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 NPC476450 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	235
0.1-0.2	1140
0.2-0.3	2948
0.3-0.4	6749
0.4-0.5	6439
0.5-0.6	3143
0.6-0.7	4854
0.7-0.8	4830
0.8-0.85	442
0.85-0.9	86
0.9-0.95	23
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9424	High Similarity	NPC300611
0.9371	High Similarity	NPC96294
0.9348	High Similarity	NPC20796
0.9343	High Similarity	NPC240915
0.9241	High Similarity	NPC114740
0.9178	High Similarity	NPC213197
0.9172	High Similarity	NPC212670
0.9172	High Similarity	NPC206264
0.9172	High Similarity	NPC313334
0.9155	High Similarity	NPC138212
0.9143	High Similarity	NPC164148
0.9143	High Similarity	NPC43500
0.913	High Similarity	NPC7163
0.9116	High Similarity	NPC470264
0.9097	High Similarity	NPC205361
0.9065	High Similarity	NPC73071
0.9034	High Similarity	NPC52740
0.9034	High Similarity	NPC41844
0.9014	High Similarity	NPC472520
0.9014	High Similarity	NPC279851
0.9007	High Similarity	NPC13067
0.9	High Similarity	NPC126682
0.9	High Similarity	NPC82271
0.8986	High Similarity	NPC137669
0.8973	High Similarity	NPC93924
0.8936	High Similarity	NPC76336
0.8936	High Similarity	NPC148835
0.8936	High Similarity	NPC139548
0.8936	High Similarity	NPC95162
0.8936	High Similarity	NPC52086
0.8936	High Similarity	NPC20511
0.8921	High Similarity	NPC241341
0.8921	High Similarity	NPC36437
0.8921	High Similarity	NPC233018
0.8905	High Similarity	NPC27239
0.8905	High Similarity	NPC123127
0.8904	High Similarity	NPC15577
0.8881	High Similarity	NPC476442
0.8881	High Similarity	NPC215512
0.8874	High Similarity	NPC284810
0.8859	High Similarity	NPC476352
0.8859	High Similarity	NPC215060
0.8857	High Similarity	NPC309953
0.8841	High Similarity	NPC240722
0.8841	High Similarity	NPC244799
0.8828	High Similarity	NPC471763
0.8786	High Similarity	NPC26673
0.8776	High Similarity	NPC296377
0.8732	High Similarity	NPC103409
0.8725	High Similarity	NPC21184
0.8725	High Similarity	NPC294522
0.8725	High Similarity	NPC120426
0.8725	High Similarity	NPC205727
0.8723	High Similarity	NPC92830
0.8716	High Similarity	NPC478237
0.8716	High Similarity	NPC169510
0.8714	High Similarity	NPC319969
0.8705	High Similarity	NPC19242
0.8699	High Similarity	NPC297342
0.8681	High Similarity	NPC210478
0.8675	High Similarity	NPC150442
0.8662	High Similarity	NPC472521
0.8662	High Similarity	NPC33986
0.8662	High Similarity	NPC472525
0.8658	High Similarity	NPC176903
0.8658	High Similarity	NPC30688
0.8652	High Similarity	NPC469449
0.8649	High Similarity	NPC476347
0.8643	High Similarity	NPC29734
0.8639	High Similarity	NPC85624
0.863	High Similarity	NPC230157
0.863	High Similarity	NPC236419
0.8611	High Similarity	NPC270256
0.8609	High Similarity	NPC169404
0.8609	High Similarity	NPC176186
0.8609	High Similarity	NPC53587
0.8601	High Similarity	NPC167517
0.8601	High Similarity	NPC25695
0.8601	High Similarity	NPC172818
0.8601	High Similarity	NPC37468
0.8601	High Similarity	NPC104167
0.8592	High Similarity	NPC62366
0.8592	High Similarity	NPC98179
0.8592	High Similarity	NPC180716
0.8592	High Similarity	NPC213173
0.8592	High Similarity	NPC253574
0.8592	High Similarity	NPC224475
0.8591	High Similarity	NPC476348
0.8591	High Similarity	NPC187398
0.8582	High Similarity	NPC137949
0.8581	High Similarity	NPC199928
0.8571	High Similarity	NPC113098
0.8571	High Similarity	NPC474491
0.8542	High Similarity	NPC232246
0.8542	High Similarity	NPC155963
0.8542	High Similarity	NPC153818
0.8533	High Similarity	NPC106138
0.8523	High Similarity	NPC87950
0.8523	High Similarity	NPC471764
0.8521	High Similarity	NPC277021
0.8511	High Similarity	NPC73738
0.8511	High Similarity	NPC272650
0.8511	High Similarity	NPC267336
0.8506	High Similarity	NPC473323
0.8503	High Similarity	NPC91492
0.8503	High Similarity	NPC256555
0.8503	High Similarity	NPC7439
0.8503	High Similarity	NPC110067
0.8503	High Similarity	NPC34245
0.8487	Intermediate Similarity	NPC302610
0.8487	Intermediate Similarity	NPC120774
0.8487	Intermediate Similarity	NPC264875
0.8487	Intermediate Similarity	NPC163598
0.8483	Intermediate Similarity	NPC226005
0.8483	Intermediate Similarity	NPC100389
0.8483	Intermediate Similarity	NPC151946
0.8478	Intermediate Similarity	NPC27352
0.8472	Intermediate Similarity	NPC186418
0.8472	Intermediate Similarity	NPC188380
0.8472	Intermediate Similarity	NPC38099
0.8472	Intermediate Similarity	NPC26954
0.8472	Intermediate Similarity	NPC224543
0.8472	Intermediate Similarity	NPC286843
0.8472	Intermediate Similarity	NPC78746
0.8462	Intermediate Similarity	NPC204353
0.8462	Intermediate Similarity	NPC147030
0.8462	Intermediate Similarity	NPC50896
0.8462	Intermediate Similarity	NPC326600
0.8457	Intermediate Similarity	NPC169645
0.8457	Intermediate Similarity	NPC84482
0.8456	Intermediate Similarity	NPC162193
0.8451	Intermediate Similarity	NPC5423
0.8451	Intermediate Similarity	NPC299144
0.8451	Intermediate Similarity	NPC162093
0.8446	Intermediate Similarity	NPC292443
0.8446	Intermediate Similarity	NPC232228
0.8435	Intermediate Similarity	NPC145319
0.8435	Intermediate Similarity	NPC469564
0.8431	Intermediate Similarity	NPC16791
0.8431	Intermediate Similarity	NPC217708
0.8431	Intermediate Similarity	NPC126405
0.8431	Intermediate Similarity	NPC297271
0.8431	Intermediate Similarity	NPC308739
0.8431	Intermediate Similarity	NPC53669
0.8431	Intermediate Similarity	NPC77237
0.8429	Intermediate Similarity	NPC474616
0.8425	Intermediate Similarity	NPC312881
0.8421	Intermediate Similarity	NPC224472
0.8414	Intermediate Similarity	NPC184861
0.8414	Intermediate Similarity	NPC294456
0.8414	Intermediate Similarity	NPC225106
0.8414	Intermediate Similarity	NPC212124
0.8414	Intermediate Similarity	NPC281014
0.8411	Intermediate Similarity	NPC283839
0.8411	Intermediate Similarity	NPC90896
0.8403	Intermediate Similarity	NPC55040
0.8403	Intermediate Similarity	NPC234865
0.8403	Intermediate Similarity	NPC185778
0.84	Intermediate Similarity	NPC178129
0.84	Intermediate Similarity	NPC231149
0.8397	Intermediate Similarity	NPC241600
0.8397	Intermediate Similarity	NPC173726
0.8392	Intermediate Similarity	NPC49074
0.8392	Intermediate Similarity	NPC215833
0.8392	Intermediate Similarity	NPC58585
0.8392	Intermediate Similarity	NPC69513
0.8392	Intermediate Similarity	NPC25821
0.8392	Intermediate Similarity	NPC472522
0.8378	Intermediate Similarity	NPC252169
0.8378	Intermediate Similarity	NPC81638
0.8378	Intermediate Similarity	NPC478239
0.8377	Intermediate Similarity	NPC198461
0.8369	Intermediate Similarity	NPC48315
0.8367	Intermediate Similarity	NPC152771
0.8367	Intermediate Similarity	NPC287286
0.8367	Intermediate Similarity	NPC195357
0.8357	Intermediate Similarity	NPC224774
0.8357	Intermediate Similarity	NPC121740
0.8357	Intermediate Similarity	NPC258567
0.8356	Intermediate Similarity	NPC279573
0.8345	Intermediate Similarity	NPC157554
0.8345	Intermediate Similarity	NPC471719
0.8344	Intermediate Similarity	NPC139839
0.8333	Intermediate Similarity	NPC13745
0.8333	Intermediate Similarity	NPC55149
0.8333	Intermediate Similarity	NPC48863
0.8333	Intermediate Similarity	NPC111635
0.8333	Intermediate Similarity	NPC307412
0.8333	Intermediate Similarity	NPC251981
0.8333	Intermediate Similarity	NPC474600
0.8322	Intermediate Similarity	NPC245120
0.8322	Intermediate Similarity	NPC14248
0.8322	Intermediate Similarity	NPC110063
0.8322	Intermediate Similarity	NPC123954
0.8312	Intermediate Similarity	NPC24562
0.8311	Intermediate Similarity	NPC157816
0.8311	Intermediate Similarity	NPC287124
0.8311	Intermediate Similarity	NPC475084
0.8311	Intermediate Similarity	NPC174522
0.831	Intermediate Similarity	NPC476399

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC476450 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	231
0.1-0.2	827
0.2-0.3	2054
0.3-0.4	2795
0.4-0.5	1677
0.5-0.6	1023
0.6-0.7	448
0.7-0.8	104
0.8-0.85	1
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9172	High Similarity	NPD1653	Approved
0.8	Intermediate Similarity	NPD1652	Phase 2
0.7927	Intermediate Similarity	NPD3818	Discontinued
0.784	Intermediate Similarity	NPD7199	Phase 2
0.7823	Intermediate Similarity	NPD1613	Approved
0.7823	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7801	Intermediate Similarity	NPD422	Phase 1
0.7801	Intermediate Similarity	NPD1091	Approved
0.7798	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.774	Intermediate Similarity	NPD3027	Phase 3
0.7736	Intermediate Similarity	NPD37	Approved
0.7702	Intermediate Similarity	NPD4966	Approved
0.7702	Intermediate Similarity	NPD4967	Phase 2
0.7702	Intermediate Similarity	NPD4965	Approved
0.7665	Intermediate Similarity	NPD7054	Approved
0.7665	Intermediate Similarity	NPD5844	Phase 1
0.7651	Intermediate Similarity	NPD5124	Phase 1
0.7651	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.764	Intermediate Similarity	NPD3817	Phase 2
0.7636	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7632	Intermediate Similarity	NPD7266	Discontinued
0.7619	Intermediate Similarity	NPD7472	Approved
0.7607	Intermediate Similarity	NPD6234	Discontinued
0.7589	Intermediate Similarity	NPD1357	Approved
0.7578	Intermediate Similarity	NPD2801	Approved
0.7552	Intermediate Similarity	NPD3705	Approved
0.7551	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7515	Intermediate Similarity	NPD7074	Phase 3
0.7485	Intermediate Similarity	NPD7808	Phase 3
0.7485	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD7549	Discontinued
0.7485	Intermediate Similarity	NPD3882	Suspended
0.7483	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7471	Intermediate Similarity	NPD6797	Phase 2
0.7452	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7439	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7427	Intermediate Similarity	NPD7251	Discontinued
0.7427	Intermediate Similarity	NPD6559	Discontinued
0.7423	Intermediate Similarity	NPD5402	Approved
0.7417	Intermediate Similarity	NPD447	Suspended
0.7407	Intermediate Similarity	NPD1934	Approved
0.7396	Intermediate Similarity	NPD7228	Approved
0.7394	Intermediate Similarity	NPD919	Approved
0.7361	Intermediate Similarity	NPD3496	Discontinued
0.7358	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7349	Intermediate Similarity	NPD5494	Approved
0.7333	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD6674	Discontinued
0.7303	Intermediate Similarity	NPD230	Phase 1
0.7256	Intermediate Similarity	NPD1465	Phase 2
0.7256	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD3018	Phase 2
0.7233	Intermediate Similarity	NPD6799	Approved
0.7233	Intermediate Similarity	NPD1511	Approved
0.7225	Intermediate Similarity	NPD7685	Pre-registration
0.7225	Intermediate Similarity	NPD7240	Approved
0.7215	Intermediate Similarity	NPD6190	Approved
0.7202	Intermediate Similarity	NPD1247	Approved
0.72	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD6801	Discontinued
0.7176	Intermediate Similarity	NPD6166	Phase 2
0.7176	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7175	Intermediate Similarity	NPD6841	Approved
0.7175	Intermediate Similarity	NPD6843	Phase 3
0.7175	Intermediate Similarity	NPD6842	Approved
0.7159	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7153	Intermediate Similarity	NPD1548	Phase 1
0.7152	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD7314	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1512	Approved
0.7134	Intermediate Similarity	NPD2424	Discontinued
0.7101	Intermediate Similarity	NPD8127	Discontinued
0.7101	Intermediate Similarity	NPD290	Approved
0.7101	Intermediate Similarity	NPD1358	Approved
0.7099	Intermediate Similarity	NPD5403	Approved
0.7099	Intermediate Similarity	NPD920	Approved
0.7095	Intermediate Similarity	NPD2982	Phase 2
0.7095	Intermediate Similarity	NPD2983	Phase 2
0.7095	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7093	Intermediate Similarity	NPD3751	Discontinued
0.7081	Intermediate Similarity	NPD5401	Approved
0.7078	Intermediate Similarity	NPD1933	Approved
0.707	Intermediate Similarity	NPD1375	Discontinued
0.707	Intermediate Similarity	NPD5762	Approved
0.707	Intermediate Similarity	NPD5763	Approved
0.7069	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD5058	Phase 3
0.7059	Intermediate Similarity	NPD3787	Discontinued
0.7059	Intermediate Similarity	NPD6233	Phase 2
0.7055	Intermediate Similarity	NPD3686	Approved
0.7055	Intermediate Similarity	NPD1778	Approved
0.7055	Intermediate Similarity	NPD3687	Approved
0.7052	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD4628	Phase 3
0.7044	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7027	Intermediate Similarity	NPD2981	Phase 2
0.7025	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7024	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7024	Intermediate Similarity	NPD7075	Discontinued
0.702	Intermediate Similarity	NPD2861	Phase 2
0.7019	Intermediate Similarity	NPD4357	Discontinued
0.7013	Intermediate Similarity	NPD4060	Phase 1
0.7006	Intermediate Similarity	NPD1551	Phase 2
0.6993	Remote Similarity	NPD1296	Phase 2
0.6993	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6974	Remote Similarity	NPD4908	Phase 1
0.697	Remote Similarity	NPD6599	Discontinued
0.697	Remote Similarity	NPD4380	Phase 2
0.6968	Remote Similarity	NPD6355	Discontinued
0.6966	Remote Similarity	NPD5536	Phase 2
0.6959	Remote Similarity	NPD1610	Phase 2
0.6957	Remote Similarity	NPD9697	Approved
0.6946	Remote Similarity	NPD7819	Suspended
0.6946	Remote Similarity	NPD8455	Phase 2
0.6943	Remote Similarity	NPD7033	Discontinued
0.6937	Remote Similarity	NPD3750	Approved
0.6937	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD4110	Phase 3
0.6933	Remote Similarity	NPD3225	Approved
0.6923	Remote Similarity	NPD6653	Approved
0.6905	Remote Similarity	NPD5353	Approved
0.6901	Remote Similarity	NPD228	Approved
0.6899	Remote Similarity	NPD2796	Approved
0.6899	Remote Similarity	NPD2935	Discontinued
0.6883	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6883	Remote Similarity	NPD6798	Discontinued
0.6883	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD7097	Phase 1
0.6875	Remote Similarity	NPD1243	Approved
0.6871	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD4749	Approved
0.686	Remote Similarity	NPD6232	Discontinued
0.6859	Remote Similarity	NPD4340	Discontinued
0.6852	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6851	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD3748	Approved
0.6832	Remote Similarity	NPD7982	Clinical (unspecified phase)
0.6828	Remote Similarity	NPD6671	Approved
0.6818	Remote Similarity	NPD7095	Approved
0.6813	Remote Similarity	NPD1549	Phase 2
0.681	Remote Similarity	NPD5297	Approved
0.6809	Remote Similarity	NPD2684	Approved
0.6805	Remote Similarity	NPD6374	Clinical (unspecified phase)
0.68	Remote Similarity	NPD9717	Approved
0.6795	Remote Similarity	NPD4140	Approved
0.6786	Remote Similarity	NPD3134	Approved
0.6783	Remote Similarity	NPD969	Suspended
0.6776	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6776	Remote Similarity	NPD2797	Approved
0.6774	Remote Similarity	NPD7985	Registered
0.677	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.677	Remote Similarity	NPD4236	Phase 3
0.677	Remote Similarity	NPD4237	Approved
0.6768	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6768	Remote Similarity	NPD2532	Approved
0.6768	Remote Similarity	NPD2533	Approved
0.6768	Remote Similarity	NPD2534	Approved
0.6766	Remote Similarity	NPD4678	Approved
0.6766	Remote Similarity	NPD4675	Approved
0.6757	Remote Similarity	NPD5691	Approved
0.6752	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.675	Remote Similarity	NPD6002	Phase 3
0.675	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.675	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.675	Remote Similarity	NPD6005	Phase 3
0.675	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.675	Remote Similarity	NPD6004	Phase 3
0.675	Remote Similarity	NPD3540	Phase 1
0.675	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6746	Remote Similarity	NPD2977	Approved
0.6746	Remote Similarity	NPD2978	Approved
0.6744	Remote Similarity	NPD5677	Discontinued
0.6743	Remote Similarity	NPD7473	Discontinued
0.6739	Remote Similarity	NPD291	Approved
0.6736	Remote Similarity	NPD7843	Approved
0.6733	Remote Similarity	NPD1611	Approved
0.6731	Remote Similarity	NPD1726	Clinical (unspecified phase)
0.673	Remote Similarity	NPD1510	Phase 2
0.6726	Remote Similarity	NPD7411	Suspended
0.6724	Remote Similarity	NPD3926	Phase 2
0.6722	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6712	Remote Similarity	NPD7157	Approved
0.6711	Remote Similarity	NPD8651	Approved
0.6711	Remote Similarity	NPD4626	Approved
0.6711	Remote Similarity	NPD6696	Suspended
0.671	Remote Similarity	NPD4625	Phase 3
0.6709	Remote Similarity	NPD2492	Phase 1
0.6707	Remote Similarity	NPD6055	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD1774	Approved
0.669	Remote Similarity	NPD5283	Phase 1
0.6688	Remote Similarity	NPD9494	Approved
0.6687	Remote Similarity	NPD3539	Phase 1
0.6687	Remote Similarity	NPD2219	Phase 1
0.6687	Remote Similarity	NPD2677	Approved
0.6687	Remote Similarity	NPD6032	Approved
0.6667	Remote Similarity	NPD7028	Phase 2
0.6667	Remote Similarity	NPD1203	Approved

Structure

NPC476450 OpenBabel07101718192D 22 24 0 0 1 0 0 0 0 0999 V2000 0.4150 4.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5850 4.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 2.6910 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.4152 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0850 3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 3.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 -1.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 2.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 1.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 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 -3.5491 -1.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 12 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 22 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	179597
ChEMBL	CHEMBL611815
ZINC

Physicochemical Properties

Molecular Weight:	308.09
ALogP:	-0.5521
MLogP:	2.34
XLogP:	0.586
# Rotatable Bonds:	8
Polar Surface Area:	94.45
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	22

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