NPASS Natural Product

Natural Product: NPC272064

Natural Product ID:	NPC272064
Common Name:	Isocryptmerin
IUPAC Name:	6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
Synonyms:
Molecular Formula:	C31H20O10
Standard InCHIKey:	PTKBMDRXKOIHCA-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C31H20O10/c1-38-27-14-26-29(22(36)13-24(41-26)15-2-6-17(32)7-3-15)30(37)31(27)39-19-8-4-16(5-9-19)23-12-21(35)28-20(34)10-18(33)11-25(28)40-23/h2-14,32-34,37H,1H3
Canonical SMILES:	COc1cc2oc(cc(=O)c2c(c1Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O)O)c1ccc(cc1)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO15366	Herba selaginellae moellendorfii	NA	NA	NA	TCMSP*
NPO28400	Selaginella pulvinata	Species	Selaginellaceae	Eukaryota	TM-MC*
NPO14158	Selaginella tamariscina	Species	Selaginellaceae	Eukaryota	TM-MC*
NPO6272	Chamaecyparis pisifera	Species	Cupressaceae	Eukaryota	TCMID*
NPO22821	Chamaecyparis obtusa	Species	Cupressaceae	Eukaryota	TCMID*
NPO14158	Selaginella tamariscina	Species	Selaginellaceae	Eukaryota	TCMID*
NPO13087.1	Pteridium aquilinum var. latiusculum	Varieties	Dennstaedtiaceae	Eukaryota	TCMID*
NPO7489	Aspergillus purpureus	Species	Aspergillaceae	Eukaryota	UNPD*
NPO16943	Peltogyne confertiflora	Species	Fabaceae	Eukaryota	UNPD*
NPO5777	Pimelobacter simplex	Species	Nocardioidaceae	Bacteria	UNPD*
NPO13844	Solanum paniculatum	Species	Solanaceae	Eukaryota	UNPD*
NPO18020	Couepia ulei	Species	Chrysobalanaceae	Eukaryota	UNPD*
NPO4178	Parascedosporium putredinis	Species	Microascaceae	Eukaryota	UNPD*
NPO15945	Neoraputia paraensis	Species	Rutaceae	Eukaryota	UNPD*
NPO14103	Fumaria parviflora	Species	Papaveraceae	Eukaryota	UNPD*
NPO16248	Esenbeckia grandiflora	Species	Rutaceae	Eukaryota	UNPD*
NPO13087.1	Pteridium aquilinum var. latiusculum	Varieties	Dennstaedtiaceae	Eukaryota	HerDing*
NPO14158	Selaginella tamariscina	Species	Selaginellaceae	Eukaryota	TCM_Taiwan*
NPO14158	Selaginella tamariscina	Species	Selaginellaceae	Eukaryota	HerDing*
NPO22821	Chamaecyparis obtusa	Species	Cupressaceae	Eukaryota	HerDing*
NPO6272	Chamaecyparis pisifera	Species	Cupressaceae	Eukaryota	HerDing*
NPO15061	Reboulia hemisphaerica	Species	Aytoniaceae	Eukaryota	UNPD*
NPO16854	Kageneckia oblonga	Species	Rosaceae	Eukaryota	UNPD*
NPO17632	Dimerostemma bishopii	Species	Asteraceae	Eukaryota	UNPD*
NPO10955	Chelone obliqua	Species	Plantaginaceae	Eukaryota	UNPD*
NPO17469	Ephemerantha comata	NA	NA	NA	UNPD*
NPO831	Potentilla reptans	Species	Rosaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Activity	=	65.7	%	26004578

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 NPC272064 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	352
0.1-0.2	1341
0.2-0.3	2996
0.3-0.4	7409
0.4-0.5	5435
0.5-0.6	2611
0.6-0.7	3820
0.7-0.8	3916
0.8-0.85	1639
0.85-0.9	1021
0.9-0.95	326
0.95-1	23

Similarity Score	Similarity Level	Natural Product ID
0.987	High Similarity	NPC34089
0.987	High Similarity	NPC196179
0.9675	High Similarity	NPC183
0.9675	High Similarity	NPC112954
0.9613	High Similarity	NPC190487
0.9613	High Similarity	NPC154304
0.9551	High Similarity	NPC188967
0.9548	High Similarity	NPC185526
0.9545	High Similarity	NPC2476
0.9545	High Similarity	NPC138360
0.9545	High Similarity	NPC280339
0.9545	High Similarity	NPC50715
0.9545	High Similarity	NPC128863
0.9545	High Similarity	NPC196439
0.9545	High Similarity	NPC4455
0.9545	High Similarity	NPC163780
0.9545	High Similarity	NPC227325
0.9545	High Similarity	NPC183597
0.9545	High Similarity	NPC201136
0.9545	High Similarity	NPC146165
0.9545	High Similarity	NPC167815
0.9545	High Similarity	NPC92659
0.9506	High Similarity	NPC99591
0.9481	High Similarity	NPC176775
0.9481	High Similarity	NPC231018
0.9481	High Similarity	NPC22519
0.9481	High Similarity	NPC250822
0.9481	High Similarity	NPC75279
0.9481	High Similarity	NPC160951
0.9481	High Similarity	NPC274327
0.9481	High Similarity	NPC183878
0.9481	High Similarity	NPC69394
0.9481	High Similarity	NPC145379
0.9481	High Similarity	NPC47781
0.9481	High Similarity	NPC276409
0.9481	High Similarity	NPC255350
0.9437	High Similarity	NPC295082
0.9437	High Similarity	NPC243877
0.9434	High Similarity	NPC259757
0.943	High Similarity	NPC219927
0.9423	High Similarity	NPC93376
0.9423	High Similarity	NPC189179
0.9423	High Similarity	NPC75215
0.9423	High Similarity	NPC227192
0.9423	High Similarity	NPC224137
0.9419	High Similarity	NPC256612
0.9419	High Similarity	NPC208197
0.9419	High Similarity	NPC213622
0.9419	High Similarity	NPC20830
0.9416	High Similarity	NPC83508
0.9416	High Similarity	NPC198826
0.9416	High Similarity	NPC275836
0.9416	High Similarity	NPC275722
0.9416	High Similarity	NPC301323
0.9416	High Similarity	NPC212678
0.9416	High Similarity	NPC162313
0.9416	High Similarity	NPC187498
0.9416	High Similarity	NPC25270
0.9416	High Similarity	NPC293183
0.9416	High Similarity	NPC156222
0.9416	High Similarity	NPC239128
0.9416	High Similarity	NPC131624
0.9416	High Similarity	NPC256283
0.9416	High Similarity	NPC57030
0.9416	High Similarity	NPC71334
0.9416	High Similarity	NPC142540
0.9416	High Similarity	NPC188203
0.9416	High Similarity	NPC241498
0.9416	High Similarity	NPC222830
0.9416	High Similarity	NPC100887
0.9416	High Similarity	NPC120163
0.9367	High Similarity	NPC288131
0.9367	High Similarity	NPC305987
0.9367	High Similarity	NPC66618
0.9367	High Similarity	NPC113163
0.9367	High Similarity	NPC84324
0.9367	High Similarity	NPC165970
0.9363	High Similarity	NPC130894
0.9363	High Similarity	NPC7846
0.9363	High Similarity	NPC300943
0.9363	High Similarity	NPC288669
0.9363	High Similarity	NPC191459
0.9363	High Similarity	NPC152166
0.9363	High Similarity	NPC115798
0.9363	High Similarity	NPC476410
0.9363	High Similarity	NPC25495
0.9363	High Similarity	NPC204854
0.9363	High Similarity	NPC261004
0.9363	High Similarity	NPC19687
0.9363	High Similarity	NPC105242
0.9363	High Similarity	NPC172202
0.9363	High Similarity	NPC4481
0.9363	High Similarity	NPC9609
0.9363	High Similarity	NPC22472
0.9363	High Similarity	NPC18607
0.9363	High Similarity	NPC284127
0.9363	High Similarity	NPC143828
0.9363	High Similarity	NPC18772
0.9363	High Similarity	NPC176300
0.9363	High Similarity	NPC253634
0.9359	High Similarity	NPC98661
0.9359	High Similarity	NPC247017
0.9359	High Similarity	NPC49824
0.9359	High Similarity	NPC474520
0.9351	High Similarity	NPC226973
0.9351	High Similarity	NPC208043
0.9317	High Similarity	NPC14662
0.9313	High Similarity	NPC477840
0.9308	High Similarity	NPC477841
0.9304	High Similarity	NPC101731
0.9299	High Similarity	NPC176665
0.9299	High Similarity	NPC472438
0.9299	High Similarity	NPC470402
0.9299	High Similarity	NPC183851
0.9299	High Similarity	NPC7973
0.9299	High Similarity	NPC305663
0.9299	High Similarity	NPC110070
0.9299	High Similarity	NPC29841
0.9299	High Similarity	NPC203891
0.9299	High Similarity	NPC163524
0.9299	High Similarity	NPC63454
0.9299	High Similarity	NPC101830
0.9299	High Similarity	NPC78302
0.9299	High Similarity	NPC235215
0.9299	High Similarity	NPC287979
0.9295	High Similarity	NPC44079
0.9295	High Similarity	NPC201451
0.9295	High Similarity	NPC26227
0.929	High Similarity	NPC60972
0.929	High Similarity	NPC39732
0.9286	High Similarity	NPC306821
0.9286	High Similarity	NPC184136
0.9259	High Similarity	NPC475212
0.9259	High Similarity	NPC280493
0.9255	High Similarity	NPC272560
0.9245	High Similarity	NPC259456
0.9241	High Similarity	NPC193842
0.9236	High Similarity	NPC472916
0.9236	High Similarity	NPC55619
0.9236	High Similarity	NPC292107
0.9236	High Similarity	NPC245546
0.9236	High Similarity	NPC43243
0.9236	High Similarity	NPC266960
0.9236	High Similarity	NPC178854
0.9236	High Similarity	NPC200388
0.9236	High Similarity	NPC268161
0.9236	High Similarity	NPC100916
0.9231	High Similarity	NPC86485
0.9226	High Similarity	NPC308451
0.9221	High Similarity	NPC223579
0.9221	High Similarity	NPC328119
0.9221	High Similarity	NPC287101
0.9221	High Similarity	NPC216318
0.9221	High Similarity	NPC48479
0.9221	High Similarity	NPC17286
0.9221	High Similarity	NPC177298
0.9221	High Similarity	NPC183950
0.9221	High Similarity	NPC259713
0.9221	High Similarity	NPC52005
0.9221	High Similarity	NPC137062
0.9221	High Similarity	NPC296197
0.9217	High Similarity	NPC324742
0.9212	High Similarity	NPC216307
0.9193	High Similarity	NPC50960
0.9187	High Similarity	NPC83922
0.9187	High Similarity	NPC472448
0.9187	High Similarity	NPC261470
0.9182	High Similarity	NPC204290
0.9182	High Similarity	NPC476980
0.9177	High Similarity	NPC472914
0.9177	High Similarity	NPC472911
0.9177	High Similarity	NPC162869
0.9177	High Similarity	NPC48208
0.9177	High Similarity	NPC156057
0.9177	High Similarity	NPC245758
0.9177	High Similarity	NPC222814
0.9177	High Similarity	NPC472910
0.9177	High Similarity	NPC78225
0.9177	High Similarity	NPC475267
0.9177	High Similarity	NPC96167
0.9177	High Similarity	NPC472913
0.9177	High Similarity	NPC474208
0.9177	High Similarity	NPC474836
0.9172	High Similarity	NPC189960
0.9172	High Similarity	NPC32557
0.9172	High Similarity	NPC214138
0.9172	High Similarity	NPC2928
0.9167	High Similarity	NPC199100
0.9167	High Similarity	NPC120537
0.9167	High Similarity	NPC27208
0.9167	High Similarity	NPC180234
0.9167	High Similarity	NPC301123
0.9167	High Similarity	NPC134677
0.9161	High Similarity	NPC45873
0.9156	High Similarity	NPC195202
0.9156	High Similarity	NPC120464
0.9146	High Similarity	NPC174700
0.9136	High Similarity	NPC171985
0.9136	High Similarity	NPC320741
0.9125	High Similarity	NPC198829

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC272064 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	367
0.1-0.2	901
0.2-0.3	1760
0.3-0.4	2727
0.4-0.5	1813
0.5-0.6	1017
0.6-0.7	411
0.7-0.8	125
0.8-0.85	22
0.85-0.9	14
0.9-0.95	4
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9481	High Similarity	NPD2801	Approved
0.9074	High Similarity	NPD6168	Clinical (unspecified phase)
0.9074	High Similarity	NPD6166	Phase 2
0.9074	High Similarity	NPD6167	Clinical (unspecified phase)
0.8924	High Similarity	NPD1934	Approved
0.8896	High Similarity	NPD1511	Approved
0.8795	High Similarity	NPD7054	Approved
0.8782	High Similarity	NPD1512	Approved
0.8758	High Similarity	NPD3882	Suspended
0.875	High Similarity	NPD2393	Clinical (unspecified phase)
0.8743	High Similarity	NPD7472	Approved
0.8698	High Similarity	NPD4338	Clinical (unspecified phase)
0.8696	High Similarity	NPD3817	Phase 2
0.8642	High Similarity	NPD4868	Clinical (unspecified phase)
0.8631	High Similarity	NPD7074	Phase 3
0.8623	High Similarity	NPD3818	Discontinued
0.858	High Similarity	NPD6797	Phase 2
0.8529	High Similarity	NPD7251	Discontinued
0.848	Intermediate Similarity	NPD7808	Phase 3
0.8471	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8383	Intermediate Similarity	NPD6232	Discontinued
0.8373	Intermediate Similarity	NPD5494	Approved
0.8365	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8365	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8354	Intermediate Similarity	NPD5402	Approved
0.8343	Intermediate Similarity	NPD7473	Discontinued
0.8333	Intermediate Similarity	NPD4380	Phase 2
0.8323	Intermediate Similarity	NPD6959	Discontinued
0.8253	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.814	Intermediate Similarity	NPD5844	Phase 1
0.8133	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.809	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8072	Intermediate Similarity	NPD1465	Phase 2
0.807	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8061	Intermediate Similarity	NPD7411	Suspended
0.8038	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8038	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8036	Intermediate Similarity	NPD7075	Discontinued
0.8035	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8025	Intermediate Similarity	NPD1510	Phase 2
0.7987	Intermediate Similarity	NPD1549	Phase 2
0.7975	Intermediate Similarity	NPD2796	Approved
0.7963	Intermediate Similarity	NPD6799	Approved
0.7927	Intermediate Similarity	NPD5403	Approved
0.7907	Intermediate Similarity	NPD3926	Phase 2
0.7904	Intermediate Similarity	NPD6801	Discontinued
0.7895	Intermediate Similarity	NPD1247	Approved
0.7885	Intermediate Similarity	NPD943	Approved
0.7885	Intermediate Similarity	NPD1240	Approved
0.787	Intermediate Similarity	NPD7768	Phase 2
0.7857	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7857	Intermediate Similarity	NPD7819	Suspended
0.7824	Intermediate Similarity	NPD3749	Approved
0.7818	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7805	Intermediate Similarity	NPD5401	Approved
0.7785	Intermediate Similarity	NPD1607	Approved
0.7764	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7744	Intermediate Similarity	NPD7390	Discontinued
0.7697	Intermediate Similarity	NPD6559	Discontinued
0.7679	Intermediate Similarity	NPD6599	Discontinued
0.7669	Intermediate Similarity	NPD3750	Approved
0.7644	Intermediate Similarity	NPD3787	Discontinued
0.764	Intermediate Similarity	NPD2935	Discontinued
0.7628	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.761	Intermediate Similarity	NPD230	Phase 1
0.761	Intermediate Similarity	NPD447	Suspended
0.7609	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD7199	Phase 2
0.7572	Intermediate Similarity	NPD919	Approved
0.7571	Intermediate Similarity	NPD3751	Discontinued
0.7564	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.756	Intermediate Similarity	NPD1653	Approved
0.7547	Intermediate Similarity	NPD1613	Approved
0.7547	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.753	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7515	Intermediate Similarity	NPD6190	Approved
0.7514	Intermediate Similarity	NPD8313	Approved
0.7514	Intermediate Similarity	NPD8312	Approved
0.75	Intermediate Similarity	NPD2800	Approved
0.75	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7471	Intermediate Similarity	NPD6234	Discontinued
0.7469	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD3027	Phase 3
0.7432	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7423	Intermediate Similarity	NPD1551	Phase 2
0.7421	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7412	Intermediate Similarity	NPD3226	Approved
0.7381	Intermediate Similarity	NPD2533	Approved
0.7381	Intermediate Similarity	NPD2534	Approved
0.7381	Intermediate Similarity	NPD2532	Approved
0.7378	Intermediate Similarity	NPD2344	Approved
0.7374	Intermediate Similarity	NPD7228	Approved
0.7362	Intermediate Similarity	NPD3748	Approved
0.7349	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7342	Intermediate Similarity	NPD9494	Approved
0.733	Intermediate Similarity	NPD6776	Approved
0.733	Intermediate Similarity	NPD6779	Approved
0.733	Intermediate Similarity	NPD6780	Approved
0.733	Intermediate Similarity	NPD6781	Approved
0.733	Intermediate Similarity	NPD6778	Approved
0.733	Intermediate Similarity	NPD6782	Approved
0.733	Intermediate Similarity	NPD6777	Approved
0.733	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD7685	Pre-registration
0.7308	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7296	Intermediate Similarity	NPD4908	Phase 1
0.7294	Intermediate Similarity	NPD920	Approved
0.7284	Intermediate Similarity	NPD1933	Approved
0.7283	Intermediate Similarity	NPD37	Approved
0.7263	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7257	Intermediate Similarity	NPD4965	Approved
0.7257	Intermediate Similarity	NPD4966	Approved
0.7257	Intermediate Similarity	NPD4967	Phase 2
0.7256	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7253	Intermediate Similarity	NPD5953	Discontinued
0.7246	Intermediate Similarity	NPD4628	Phase 3
0.7239	Intermediate Similarity	NPD6651	Approved
0.7216	Intermediate Similarity	NPD7435	Discontinued
0.7212	Intermediate Similarity	NPD6099	Approved
0.7212	Intermediate Similarity	NPD6100	Approved
0.7208	Intermediate Similarity	NPD8151	Discontinued
0.7205	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7205	Intermediate Similarity	NPD2313	Discontinued
0.7202	Intermediate Similarity	NPD2309	Approved
0.7186	Intermediate Similarity	NPD1243	Approved
0.7184	Intermediate Similarity	NPD6844	Discontinued
0.7179	Intermediate Similarity	NPD7871	Phase 2
0.7179	Intermediate Similarity	NPD7870	Phase 2
0.7176	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7174	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7174	Intermediate Similarity	NPD7549	Discontinued
0.716	Intermediate Similarity	NPD6233	Phase 2
0.7152	Intermediate Similarity	NPD2799	Discontinued
0.7143	Intermediate Similarity	NPD8455	Phase 2
0.7143	Intermediate Similarity	NPD7286	Phase 2
0.7136	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7136	Intermediate Similarity	NPD7783	Phase 2
0.7128	Intermediate Similarity	NPD7696	Phase 3
0.7128	Intermediate Similarity	NPD7697	Approved
0.7128	Intermediate Similarity	NPD7698	Approved
0.7112	Intermediate Similarity	NPD8150	Discontinued
0.7107	Intermediate Similarity	NPD1203	Approved
0.7081	Intermediate Similarity	NPD6832	Phase 2
0.7077	Intermediate Similarity	NPD6823	Phase 2
0.7076	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7071	Intermediate Similarity	NPD7701	Phase 2
0.7068	Intermediate Similarity	NPD6535	Approved
0.7068	Intermediate Similarity	NPD6534	Approved
0.7066	Intermediate Similarity	NPD2346	Discontinued
0.7059	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD3225	Approved
0.7032	Intermediate Similarity	NPD1548	Phase 1
0.7025	Intermediate Similarity	NPD9269	Phase 2
0.7021	Intermediate Similarity	NPD8434	Phase 2
0.7019	Intermediate Similarity	NPD3018	Phase 2
0.7017	Intermediate Similarity	NPD5242	Approved
0.7011	Intermediate Similarity	NPD7458	Discontinued
0.7006	Intermediate Similarity	NPD5408	Approved
0.7006	Intermediate Similarity	NPD5404	Approved
0.7006	Intermediate Similarity	NPD5406	Approved
0.7006	Intermediate Similarity	NPD5405	Approved
0.7	Intermediate Similarity	NPD7874	Approved
0.7	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD6798	Discontinued
0.6994	Remote Similarity	NPD3268	Approved
0.6979	Remote Similarity	NPD4363	Phase 3
0.6979	Remote Similarity	NPD4360	Phase 2
0.6978	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.697	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6965	Remote Similarity	NPD7801	Approved
0.6962	Remote Similarity	NPD422	Phase 1
0.6961	Remote Similarity	NPD7229	Phase 3
0.6959	Remote Similarity	NPD7699	Phase 2
0.6959	Remote Similarity	NPD7700	Phase 2
0.6957	Remote Similarity	NPD2798	Approved
0.6947	Remote Similarity	NPD4287	Approved
0.6946	Remote Similarity	NPD7033	Discontinued
0.6941	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6935	Remote Similarity	NPD7240	Approved
0.6935	Remote Similarity	NPD7584	Approved
0.6932	Remote Similarity	NPD6386	Approved
0.6932	Remote Similarity	NPD6385	Approved
0.6919	Remote Similarity	NPD4357	Discontinued
0.6918	Remote Similarity	NPD9717	Approved
0.691	Remote Similarity	NPD5353	Approved
0.6906	Remote Similarity	NPD8127	Discontinued
0.6894	Remote Similarity	NPD2797	Approved
0.6885	Remote Similarity	NPD2403	Approved
0.6882	Remote Similarity	NPD2654	Approved
0.6875	Remote Similarity	NPD2982	Phase 2
0.6875	Remote Similarity	NPD2983	Phase 2
0.6868	Remote Similarity	NPD5711	Approved
0.6868	Remote Similarity	NPD5710	Approved
0.6864	Remote Similarity	NPD7266	Discontinued
0.6859	Remote Similarity	NPD5536	Phase 2
0.6855	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6855	Remote Similarity	NPD1610	Phase 2
0.6845	Remote Similarity	NPD4308	Phase 3

Structure

CID272064 OpenBabel06191716082D 41 46 0 0 0 0 0 0 0 0999 V2000 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 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 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 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 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 -0.8660 2.5000 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 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 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 0.0000 1.0000 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 -6.0622 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 6 1 0 0 0 0 2 15 2 0 0 0 0 3 7 2 0 0 0 0 3 15 1 0 0 0 0 4 8 1 0 0 0 0 4 16 2 0 0 0 0 5 9 2 0 0 0 0 5 16 1 0 0 0 0 6 17 2 0 0 0 0 7 17 1 0 0 0 0 8 19 2 0 0 0 0 9 19 1 0 0 0 0 10 18 2 0 0 0 0 10 20 1 0 0 0 0 11 18 1 0 0 0 0 11 25 2 0 0 0 0 12 21 1 0 0 0 0 12 23 2 0 0 0 0 13 22 1 0 0 0 0 13 24 2 0 0 0 0 14 26 2 0 0 0 0 14 27 1 0 0 0 0 15 24 1 0 0 0 0 16 23 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 39 1 0 0 0 0 20 28 2 0 0 0 0 20 34 1 0 0 0 0 21 28 1 0 0 0 0 21 35 2 0 0 0 0 22 29 1 0 0 0 0 22 36 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 28 1 0 0 0 0 25 40 1 0 0 0 0 26 29 1 0 0 0 0 26 41 1 0 0 0 0 27 31 2 0 0 0 0 27 38 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 37 1 0 0 0 0 31 39 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5318537
ChEMBL	CHEMBL3589108
ZINC

Physicochemical Properties

Molecular Weight:	552.11
ALogP:	-3.0543
MLogP:	3.77
XLogP:	3.708
# Rotatable Bonds:	10
Polar Surface Area:	151.98
# H-Bond Aceptor:	2
# H-Bond Donor:	4
# Rings:	6
# Heavy Atoms:	41

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