NPASS Natural Product

Natural Product: NPC186628

Natural Product ID:	NPC186628
Common Name:	Mallotophenone
IUPAC Name:	1-[3-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl]ethanone
Synonyms:	Mallotophenone
Molecular Formula:	C21H24O8
Standard InCHIKey:	JXSPGOIAWPYMGS-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C21H24O8/c1-8-16(24)14(10(3)22)18(26)12(20(8)28-5)7-13-19(27)15(11(4)23)17(25)9(2)21(13)29-6/h24-27H,7H2,1-6H3
Canonical SMILES:	COc1c(Cc2c(OC)c(C)c(c(c2O)C(=O)C)O)c(O)c(c(c1C)O)C(=O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Collection Location	Reference
NPO1103	Dioscorea japonica	Species	Dioscoreaceae	Eukaryota		UNPD*
NPO25774	Virola multinervia	Species	Myristicaceae	Eukaryota		UNPD*
NPO12754	Cerinthe minor	Species	Boraginaceae	Eukaryota		UNPD*
NPO14504	Alectoria divergens	Species	Parmeliaceae	Eukaryota		UNPD*
NPO10012	Triaenophora rupestris	Species	Orobanchaceae	Eukaryota		UNPD*
NPO14089	Hypericum ascyron	Species	Hypericaceae	Eukaryota		UNPD*
NPO12585	Craspidospermum verticillatum	Species	Apocynaceae	Eukaryota		UNPD*
NPO1661	Bartramia pomiformis	Species	Bartramiaceae	Eukaryota		UNPD*
NPO12234	Khaya ivorensis	Species	Meliaceae	Eukaryota		UNPD*
NPO7169	Nama hispidum	Species	Namaceae	Eukaryota		UNPD*
NPO10389	Larix cajanderi	Species	Pinaceae	Eukaryota		UNPD*
NPO7752	Beilschmiedia anacardioides	Species	Lauraceae	Eukaryota		UNPD*
NPO21498	Coccus ilicis	Species	Coccidae	Eukaryota		UNPD*
NPO12414	Penicillium paxilli	Species	Aspergillaceae	Eukaryota		UNPD*
NPO13076	Cephalaria grossheimii	Species	Caprifoliaceae	Eukaryota		UNPD*
NPO3199	Balanophora involucrata	Species	Balanophoraceae	Eukaryota		UNPD*
NPO32759	mallotus oppositifolius	Species	Euphorbiaceae	Eukaryota	Madagascar Dry Forest	PMID[23286240]
NPO2130	Ehretia dicksonii	Species	Ehretiaceae	Eukaryota		UNPD*
NPO6774	Khaya senegalensis	Species	Meliaceae	Eukaryota		UNPD*
NPO26880	Mallotus japonicus	Species	Euphorbiaceae	Eukaryota		TCMID*
NPO9669	Dictyopteris acrostichoides	Species	Dictyotaceae	Eukaryota		UNPD*
NPO12061	Justicia paniculata	Species	Acanthaceae	Eukaryota		UNPD*
NPO6179	Aframomum amaniense	Species	Zingiberaceae	Eukaryota		UNPD*
NPO13907	Senecio renardii	Species	Asteraceae	Eukaryota		UNPD*
NPO12910	Ixeris stolonifera	Species	Asteraceae	Eukaryota		UNPD*
NPO13504	Lotus japonicus	Species	Fabaceae	Eukaryota		UNPD*
NPO25715	Senna siamea	Species	Fabaceae	Eukaryota		UNPD*
NPO10865	Sextonia rubra	Species	Lauraceae	Eukaryota		UNPD*
NPO11882	Cedrus libani	Species	Pinaceae	Eukaryota		UNPD*
NPO12069	Isaria felina	Species	Cordycipitaceae	Eukaryota		UNPD*
NPO14200	Aristolochia zollingeriana	Species	Aristolochiaceae	Eukaryota		UNPD*
NPO13701	Melaleuca rhaphiophylla	Species	Myrtaceae	Eukaryota		UNPD*
NPO14615	Streptomyces paulus	Species	Streptomycetaceae	Bacteria		UNPD*
NPO3458	Lupinus verbasciformis	Species	Fabaceae	Eukaryota		UNPD*
NPO14289	Pieris napi	Species	Pieridae	Eukaryota		UNPD*

Biological Activity

Activity Type	# Activity
ED50	4
IC50	1
Others	3

Activity Type	# Activity
Cell Line	5
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Inhibition	=	99.1	%	1800639
NPT2	Others	Unspecified		Inhibition	=	97	%	1800639
NPT2	Others	Unspecified		Inhibition	=	57.1	%	1800639
NPT91	Cell Line	KB	Homo sapiens	ED50	=	2.4	ug/ml	4040956
NPT1864	Cell Line	L5178Y	Mus musculus	ED50	=	6.1	ug/ml	4040956
NPT91	Cell Line	KB	Homo sapiens	ED50	=	2.4	ug/ml	3734813
NPT1864	Cell Line	L5178Y	Mus musculus	ED50	=	6.1	ug/ml	3734813
NPT179	Cell Line	A2780	Homo sapiens	IC50	=	6300	nM	23286240

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 NPC186628 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	234
0.1-0.2	1149
0.2-0.3	2613
0.3-0.4	6878
0.4-0.5	6889
0.5-0.6	3155
0.6-0.7	4842
0.7-0.8	3424
0.8-0.85	1050
0.85-0.9	558
0.9-0.95	93
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9919	High Similarity	NPC279566
0.9762	High Similarity	NPC15834
0.9762	High Similarity	NPC215875
0.9685	High Similarity	NPC16197
0.9457	High Similarity	NPC103842
0.9389	High Similarity	NPC255801
0.9389	High Similarity	NPC322301
0.9385	High Similarity	NPC13575
0.9385	High Similarity	NPC156092
0.9318	High Similarity	NPC272844
0.9318	High Similarity	NPC254168
0.9318	High Similarity	NPC248995
0.9313	High Similarity	NPC477244
0.9313	High Similarity	NPC25287
0.9313	High Similarity	NPC274109
0.9313	High Similarity	NPC168105
0.9313	High Similarity	NPC98115
0.9313	High Similarity	NPC477243
0.9313	High Similarity	NPC186838
0.9313	High Similarity	NPC66349
0.9313	High Similarity	NPC249606
0.9313	High Similarity	NPC150399
0.9313	High Similarity	NPC477242
0.9313	High Similarity	NPC1486
0.9313	High Similarity	NPC12165
0.9313	High Similarity	NPC41461
0.9248	High Similarity	NPC240305
0.9242	High Similarity	NPC472419
0.9242	High Similarity	NPC317119
0.9242	High Similarity	NPC153979
0.9237	High Similarity	NPC131039
0.9231	High Similarity	NPC82225
0.9231	High Similarity	NPC144051
0.9231	High Similarity	NPC18877
0.9231	High Similarity	NPC28753
0.9231	High Similarity	NPC294593
0.9231	High Similarity	NPC204960
0.9231	High Similarity	NPC159623
0.9231	High Similarity	NPC20560
0.9219	High Similarity	NPC84772
0.9187	High Similarity	NPC229649
0.9173	High Similarity	NPC243528
0.9173	High Similarity	NPC21350
0.9173	High Similarity	NPC471620
0.9173	High Similarity	NPC251681
0.916	High Similarity	NPC286336
0.9154	High Similarity	NPC285054
0.9147	High Similarity	NPC324482
0.9147	High Similarity	NPC250057
0.9141	High Similarity	NPC230818
0.9111	High Similarity	NPC476508
0.9104	High Similarity	NPC477956
0.9104	High Similarity	NPC53181
0.9104	High Similarity	NPC283429
0.9104	High Similarity	NPC472366
0.9104	High Similarity	NPC217186
0.9104	High Similarity	NPC470211
0.9091	High Similarity	NPC101752
0.9084	High Similarity	NPC175098
0.9084	High Similarity	NPC188646
0.9084	High Similarity	NPC56031
0.9084	High Similarity	NPC192304
0.9084	High Similarity	NPC242294
0.9084	High Similarity	NPC337373
0.9084	High Similarity	NPC27643
0.9084	High Similarity	NPC263670
0.9084	High Similarity	NPC312318
0.9084	High Similarity	NPC472365
0.9084	High Similarity	NPC139813
0.9077	High Similarity	NPC27490
0.9077	High Similarity	NPC186097
0.9077	High Similarity	NPC475009
0.9077	High Similarity	NPC475008
0.904	High Similarity	NPC232708
0.9037	High Similarity	NPC215311
0.9037	High Similarity	NPC204985
0.9037	High Similarity	NPC144118
0.9037	High Similarity	NPC80962
0.9037	High Similarity	NPC213659
0.9037	High Similarity	NPC326109
0.9037	High Similarity	NPC219917
0.9037	High Similarity	NPC11056
0.9037	High Similarity	NPC253822
0.9037	High Similarity	NPC259166
0.9037	High Similarity	NPC159275
0.9037	High Similarity	NPC48624
0.9037	High Similarity	NPC172250
0.9037	High Similarity	NPC241100
0.903	High Similarity	NPC477056
0.903	High Similarity	NPC477055
0.9023	High Similarity	NPC174999
0.9008	High Similarity	NPC205468
0.9008	High Similarity	NPC212631
0.9008	High Similarity	NPC103105
0.9008	High Similarity	NPC257756
0.9008	High Similarity	NPC87231
0.9008	High Similarity	NPC129132
0.8978	High Similarity	NPC112749
0.8971	High Similarity	NPC285659
0.8971	High Similarity	NPC321980
0.8971	High Similarity	NPC17170
0.8971	High Similarity	NPC470087
0.8971	High Similarity	NPC279650
0.8971	High Similarity	NPC258630
0.8971	High Similarity	NPC96408
0.8971	High Similarity	NPC248372
0.8971	High Similarity	NPC110969
0.8971	High Similarity	NPC470089
0.8971	High Similarity	NPC52789
0.8971	High Similarity	NPC156190
0.8971	High Similarity	NPC55832
0.8971	High Similarity	NPC166689
0.8971	High Similarity	NPC469404
0.8971	High Similarity	NPC157497
0.8971	High Similarity	NPC110038
0.8971	High Similarity	NPC81337
0.8971	High Similarity	NPC26238
0.8971	High Similarity	NPC268204
0.8971	High Similarity	NPC282300
0.8971	High Similarity	NPC26051
0.8963	High Similarity	NPC216978
0.8963	High Similarity	NPC78913
0.8963	High Similarity	NPC55018
0.8963	High Similarity	NPC301217
0.8963	High Similarity	NPC18260
0.8963	High Similarity	NPC295384
0.8963	High Similarity	NPC303633
0.8963	High Similarity	NPC220062
0.8963	High Similarity	NPC96565
0.8931	High Similarity	NPC112192
0.8931	High Similarity	NPC189106
0.8931	High Similarity	NPC262359
0.8931	High Similarity	NPC164236
0.8931	High Similarity	NPC308037
0.8931	High Similarity	NPC66384
0.8931	High Similarity	NPC64359
0.8931	High Similarity	NPC309717
0.8931	High Similarity	NPC128348
0.8931	High Similarity	NPC313618
0.8913	High Similarity	NPC194949
0.8913	High Similarity	NPC328623
0.8913	High Similarity	NPC282957
0.8905	High Similarity	NPC148757
0.8905	High Similarity	NPC265040
0.8905	High Similarity	NPC40833
0.8905	High Similarity	NPC76372
0.8905	High Similarity	NPC161506
0.8905	High Similarity	NPC296917
0.8905	High Similarity	NPC37496
0.8905	High Similarity	NPC226636
0.8905	High Similarity	NPC306829
0.8905	High Similarity	NPC10937
0.8905	High Similarity	NPC76338
0.8905	High Similarity	NPC227579
0.8905	High Similarity	NPC324436
0.8905	High Similarity	NPC125855
0.8905	High Similarity	NPC223500
0.8905	High Similarity	NPC167624
0.8905	High Similarity	NPC107572
0.8905	High Similarity	NPC166482
0.8905	High Similarity	NPC220998
0.8905	High Similarity	NPC194432
0.8905	High Similarity	NPC266725
0.8905	High Similarity	NPC297600
0.8905	High Similarity	NPC177354
0.8905	High Similarity	NPC66515
0.8905	High Similarity	NPC11561
0.8905	High Similarity	NPC324134
0.8905	High Similarity	NPC1089
0.8905	High Similarity	NPC228504
0.8905	High Similarity	NPC78
0.8905	High Similarity	NPC32739
0.8905	High Similarity	NPC182852
0.8905	High Similarity	NPC64915
0.8905	High Similarity	NPC166934
0.8905	High Similarity	NPC328164
0.8897	High Similarity	NPC150522
0.8897	High Similarity	NPC265178
0.8897	High Similarity	NPC101366
0.8897	High Similarity	NPC69769
0.8897	High Similarity	NPC261227
0.8897	High Similarity	NPC172986
0.8897	High Similarity	NPC270883
0.8889	High Similarity	NPC180501
0.8889	High Similarity	NPC131130
0.8889	High Similarity	NPC472368
0.8889	High Similarity	NPC201395
0.8889	High Similarity	NPC268178
0.8889	High Similarity	NPC124269
0.8889	High Similarity	NPC54820
0.8881	High Similarity	NPC213603
0.8881	High Similarity	NPC470983
0.8881	High Similarity	NPC473391
0.8881	High Similarity	NPC470982
0.8881	High Similarity	NPC472367
0.8881	High Similarity	NPC476333
0.8881	High Similarity	NPC156910
0.8881	High Similarity	NPC24394
0.8881	High Similarity	NPC472364
0.8872	High Similarity	NPC164136

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC186628 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	251
0.1-0.2	970
0.2-0.3	1745
0.3-0.4	2705
0.4-0.5	1923
0.5-0.6	1132
0.6-0.7	307
0.7-0.8	102
0.8-0.85	17
0.85-0.9	8
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.938	High Similarity	NPD6651	Approved
0.8931	High Similarity	NPD1240	Approved
0.8797	High Similarity	NPD1607	Approved
0.8777	High Similarity	NPD7410	Clinical (unspecified phase)
0.8777	High Similarity	NPD4378	Clinical (unspecified phase)
0.8667	High Similarity	NPD1510	Phase 2
0.8551	High Similarity	NPD2800	Approved
0.854	High Similarity	NPD1552	Clinical (unspecified phase)
0.854	High Similarity	NPD1550	Clinical (unspecified phase)
0.8478	Intermediate Similarity	NPD1549	Phase 2
0.8472	Intermediate Similarity	NPD4380	Phase 2
0.8414	Intermediate Similarity	NPD7411	Suspended
0.8367	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8299	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8255	Intermediate Similarity	NPD7075	Discontinued
0.8252	Intermediate Similarity	NPD2533	Approved
0.8252	Intermediate Similarity	NPD2534	Approved
0.8252	Intermediate Similarity	NPD2532	Approved
0.8231	Intermediate Similarity	NPD6801	Discontinued
0.8201	Intermediate Similarity	NPD2796	Approved
0.8176	Intermediate Similarity	NPD7819	Suspended
0.8092	Intermediate Similarity	NPD6959	Discontinued
0.8085	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8071	Intermediate Similarity	NPD2935	Discontinued
0.8056	Intermediate Similarity	NPD6799	Approved
0.8054	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7987	Intermediate Similarity	NPD1934	Approved
0.7935	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7933	Intermediate Similarity	NPD2801	Approved
0.7931	Intermediate Similarity	NPD1511	Approved
0.7922	Intermediate Similarity	NPD6232	Discontinued
0.7902	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7895	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7885	Intermediate Similarity	NPD7473	Discontinued
0.7852	Intermediate Similarity	NPD6599	Discontinued
0.7829	Intermediate Similarity	NPD7768	Phase 2
0.7829	Intermediate Similarity	NPD3882	Suspended
0.7826	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7823	Intermediate Similarity	NPD1512	Approved
0.7785	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD1243	Approved
0.7746	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7724	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7724	Intermediate Similarity	NPD3750	Approved
0.7707	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7707	Intermediate Similarity	NPD6166	Phase 2
0.7707	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD1551	Phase 2
0.7688	Intermediate Similarity	NPD5953	Discontinued
0.7687	Intermediate Similarity	NPD7390	Discontinued
0.7673	Intermediate Similarity	NPD7286	Phase 2
0.7655	Intermediate Similarity	NPD2654	Approved
0.7651	Intermediate Similarity	NPD920	Approved
0.7647	Intermediate Similarity	NPD3817	Phase 2
0.7622	Intermediate Similarity	NPD2799	Discontinued
0.7589	Intermediate Similarity	NPD943	Approved
0.758	Intermediate Similarity	NPD5711	Approved
0.758	Intermediate Similarity	NPD5710	Approved
0.7548	Intermediate Similarity	NPD3749	Approved
0.7533	Intermediate Similarity	NPD5403	Approved
0.7517	Intermediate Similarity	NPD2344	Approved
0.7516	Intermediate Similarity	NPD7074	Phase 3
0.75	Intermediate Similarity	NPD3818	Discontinued
0.75	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7464	Intermediate Similarity	NPD1203	Approved
0.7453	Intermediate Similarity	NPD7054	Approved
0.7452	Intermediate Similarity	NPD5494	Approved
0.7447	Intermediate Similarity	NPD2313	Discontinued
0.7429	Intermediate Similarity	NPD6832	Phase 2
0.7423	Intermediate Similarity	NPD6559	Discontinued
0.741	Intermediate Similarity	NPD2798	Approved
0.7407	Intermediate Similarity	NPD7472	Approved
0.74	Intermediate Similarity	NPD5401	Approved
0.74	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7379	Intermediate Similarity	NPD3748	Approved
0.7372	Intermediate Similarity	NPD3972	Approved
0.7362	Intermediate Similarity	NPD6797	Phase 2
0.7329	Intermediate Similarity	NPD6099	Approved
0.7329	Intermediate Similarity	NPD6100	Approved
0.7324	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.732	Intermediate Similarity	NPD3226	Approved
0.7317	Intermediate Similarity	NPD7251	Discontinued
0.7315	Intermediate Similarity	NPD2309	Approved
0.7303	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7292	Intermediate Similarity	NPD5124	Phase 1
0.7292	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD7808	Phase 3
0.7248	Intermediate Similarity	NPD4628	Phase 3
0.7246	Intermediate Similarity	NPD9717	Approved
0.7239	Intermediate Similarity	NPD9493	Approved
0.7206	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7205	Intermediate Similarity	NPD3926	Phase 2
0.7203	Intermediate Similarity	NPD3268	Approved
0.7197	Intermediate Similarity	NPD5402	Approved
0.7195	Intermediate Similarity	NPD1729	Discontinued
0.7183	Intermediate Similarity	NPD4908	Phase 1
0.7174	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7174	Intermediate Similarity	NPD422	Phase 1
0.717	Intermediate Similarity	NPD919	Approved
0.7169	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7162	Intermediate Similarity	NPD2346	Discontinued
0.7143	Intermediate Similarity	NPD7033	Discontinued
0.7134	Intermediate Similarity	NPD1465	Phase 2
0.7134	Intermediate Similarity	NPD5844	Phase 1
0.7133	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7132	Intermediate Similarity	NPD9545	Approved
0.7132	Intermediate Similarity	NPD1548	Phase 1
0.7097	Intermediate Similarity	NPD7458	Discontinued
0.7095	Intermediate Similarity	NPD5405	Approved
0.7095	Intermediate Similarity	NPD5404	Approved
0.7095	Intermediate Similarity	NPD5406	Approved
0.7095	Intermediate Similarity	NPD5408	Approved
0.7092	Intermediate Similarity	NPD2797	Approved
0.7092	Intermediate Similarity	NPD1164	Approved
0.7081	Intermediate Similarity	NPD1247	Approved
0.7069	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD230	Phase 1
0.7052	Intermediate Similarity	NPD4360	Phase 2
0.7052	Intermediate Similarity	NPD4363	Phase 3
0.705	Intermediate Similarity	NPD1610	Phase 2
0.705	Intermediate Similarity	NPD1201	Approved
0.7048	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD7003	Approved
0.7011	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7011	Intermediate Similarity	NPD4361	Phase 2
0.7006	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.6972	Remote Similarity	NPD1470	Approved
0.6966	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6936	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6913	Remote Similarity	NPD4308	Phase 3
0.6913	Remote Similarity	NPD651	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD6104	Discontinued
0.6901	Remote Similarity	NPD1876	Approved
0.6901	Remote Similarity	NPD3225	Approved
0.6897	Remote Similarity	NPD3027	Phase 3
0.6897	Remote Similarity	NPD4625	Phase 3
0.6883	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD1608	Approved
0.6855	Remote Similarity	NPD37	Approved
0.6854	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6853	Remote Similarity	NPD3267	Approved
0.6853	Remote Similarity	NPD3266	Approved
0.6849	Remote Similarity	NPD1296	Phase 2
0.6849	Remote Similarity	NPD3764	Approved
0.6848	Remote Similarity	NPD2403	Approved
0.6839	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD1651	Approved
0.6824	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD1933	Approved
0.6821	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6795	Remote Similarity	NPD5049	Phase 3
0.6792	Remote Similarity	NPD5889	Approved
0.6792	Remote Similarity	NPD5890	Approved
0.6783	Remote Similarity	NPD1283	Approved
0.677	Remote Similarity	NPD4288	Approved
0.677	Remote Similarity	NPD2296	Approved
0.6765	Remote Similarity	NPD1241	Discontinued
0.6759	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6748	Remote Similarity	NPD6234	Discontinued
0.6738	Remote Similarity	NPD3847	Discontinued
0.6735	Remote Similarity	NPD411	Approved
0.6735	Remote Similarity	NPD6798	Discontinued
0.6731	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.673	Remote Similarity	NPD6585	Discontinued
0.6728	Remote Similarity	NPD4966	Approved
0.6728	Remote Similarity	NPD4965	Approved
0.6728	Remote Similarity	NPD4967	Phase 2
0.6727	Remote Similarity	NPD7229	Phase 3
0.6724	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6724	Remote Similarity	NPD4287	Approved
0.6721	Remote Similarity	NPD7584	Approved
0.6713	Remote Similarity	NPD3600	Clinical (unspecified phase)
0.6713	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6713	Remote Similarity	NPD4749	Approved
0.6712	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6711	Remote Similarity	NPD1471	Phase 3
0.6711	Remote Similarity	NPD447	Suspended
0.6692	Remote Similarity	NPD940	Approved
0.6692	Remote Similarity	NPD846	Approved
0.669	Remote Similarity	NPD1019	Discontinued
0.669	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6777	Approved
0.6667	Remote Similarity	NPD7199	Phase 2
0.6667	Remote Similarity	NPD6781	Approved
0.6667	Remote Similarity	NPD6780	Approved
0.6667	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4626	Approved
0.6667	Remote Similarity	NPD17	Approved
0.6667	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6779	Approved
0.6667	Remote Similarity	NPD6782	Approved
0.6667	Remote Similarity	NPD6776	Approved
0.6667	Remote Similarity	NPD6778	Approved
0.6649	Remote Similarity	NPD8151	Discontinued
0.6647	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6645	Remote Similarity	NPD4476	Approved
0.6645	Remote Similarity	NPD3295	Clinical (unspecified phase)
0.6645	Remote Similarity	NPD2354	Approved

Structure

CID186628 OpenBabel06191715562D 29 30 0 0 0 0 0 0 0 0999 V2000 5.0285 0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5143 1.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5143 -2.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1904 2.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 1.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1904 0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3524 -1.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 -1.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5143 0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3524 -0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 -0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1904 -0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5143 -0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3524 0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 1.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1904 -2.4194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 -1.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0285 -0.9677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5143 -0.4839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6762 -0.9677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 -0.4839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3524 1.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 2.4194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 16 1 0 0 0 0 8 20 2 0 0 0 0 9 17 1 0 0 0 0 9 21 2 0 0 0 0 10 14 1 0 0 0 0 10 22 2 0 0 0 0 11 15 1 0 0 0 0 11 23 2 0 0 0 0 12 18 2 0 0 0 0 12 20 1 0 0 0 0 13 19 2 0 0 0 0 13 21 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	179090
ChEMBL	CHEMBL504060
ZINC

Physicochemical Properties

Molecular Weight:	404.15
ALogP:	-0.7124
MLogP:	2.89
XLogP:	1.322
# Rotatable Bonds:	16
Polar Surface Area:	133.52
# H-Bond Aceptor:	2
# H-Bond Donor:	4
# Rings:	2
# Heavy Atoms:	29

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