NPASS Natural Product

Natural Product: NPC164082

Natural Product ID:	NPC164082
Common Name:	(3S,4S)-4-[Bis(7-Methoxy-1,3-Benzodioxol-5-Yl)Methyl]-3-(Hydroxymethyl)Oxolan-2-One
IUPAC Name:	(3S,4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-(hydroxymethyl)oxolan-2-one
Synonyms:
Molecular Formula:	C22H22O9
Standard InCHIKey:	IOLQZNZXIUEYRV-ZIAGYGMSSA-N
Standard InCHI:	InChI=1S/C22H22O9/c1-25-15-3-11(5-17-20(15)30-9-28-17)19(14-8-27-22(24)13(14)7-23)12-4-16(26-2)21-18(6-12)29-10-31-21/h3-6,13-14,19,23H,7-10H2,1-2H3/t13-,14-/m1/s1
Canonical SMILES:	OC[C@H]1C(=O)OC[C@H]1C(c1cc(OC)c2c(c1)OCO2)c1cc(OC)c2c(c1)OCO2
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
NPO27718	Peperomia dindygulensis	Species	Piperaceae	Eukaryota	whole plant	Yunnan Province, China	2002-FEB	PMID[16724842]
NPO27135	Tubularia larynx	Species	Tubulariidae	Eukaryota				UNPD*
NPO28066	Aloe speciosa	Species	Xanthorrhoeaceae	Eukaryota				UNPD*
NPO27362	Hypericum elodes	Species	Hypericaceae	Eukaryota				UNPD*
NPO19590	Daedaleopsis tricolor	Species	Coriolaceae	Eukaryota				UNPD*
NPO13728	Metanarthecium luteoviride	Species	Nartheciaceae	Eukaryota				UNPD*
NPO16710	Pandanus tectorius	Species	Pandanaceae	Eukaryota				UNPD*
NPO27401	Aniba riparia	Species	Lauraceae	Eukaryota				UNPD*
NPO27718	Peperomia dindygulensis	Species	Piperaceae	Eukaryota				UNPD*
NPO27184	Bonellia macrocarpa	Species	Primulaceae	Eukaryota				UNPD*
NPO27842	Gentiana makinoi	Species	Gentianaceae	Eukaryota				UNPD*
NPO28014	Garcinia gaudichaudii	Species	Clusiaceae	Eukaryota				UNPD*
NPO17271	Aegialitis annulata	Species	Plumbaginaceae	Eukaryota				UNPD*
NPO22405	Litsea monopetala	Species	Lauraceae	Eukaryota				UNPD*
NPO28133	Geigeria filifolia	Species	Asteraceae	Eukaryota				UNPD*
NPO27439	Letharia vulpina	Species	Parmeliaceae	Eukaryota				UNPD*
NPO27888	Sarcococca saligna	Species	Buxaceae	Eukaryota				UNPD*
NPO27953	Eugenia formosa	Species	Myrtaceae	Eukaryota				UNPD*

Biological Activity

Activity Type	# Activity
IC50	4
Others	6

Activity Type	# Activity
Cell Line	4
Others	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1475	Cell Line	WI-38 VA13	Homo sapiens	IC50	=	113000	nM	16724842
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	97800	nM	16724842
NPT2	Others	Unspecified		Activity	=	98	%	16724842
NPT2	Others	Unspecified		Activity	=	95	%	16724842
NPT2	Others	Unspecified		Activity	=	105	%	16724842
NPT2	Others	Unspecified		Activity	=	92	%	16724842
NPT2	Others	Unspecified		Activity	=	82	%	16724842
NPT2	Others	Unspecified		Activity	=	70	%	16724842
NPT81	Cell Line	A549	Homo sapiens	IC50	>	316000	nM	16724842

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 NPC164082 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	241
0.1-0.2	973
0.2-0.3	2224
0.3-0.4	4647
0.4-0.5	7575
0.5-0.6	4182
0.6-0.7	4680
0.7-0.8	5779
0.8-0.85	422
0.85-0.9	123
0.9-0.95	37
0.95-1	6

Similarity Score	Similarity Level	Natural Product ID
0.986	High Similarity	NPC477698
0.9658	High Similarity	NPC56184
0.9527	High Similarity	NPC136757
0.9524	High Similarity	NPC477699
0.951	High Similarity	NPC218841
0.951	High Similarity	NPC92693
0.9379	High Similarity	NPC193779
0.9375	High Similarity	NPC166884
0.9375	High Similarity	NPC141569
0.9375	High Similarity	NPC477701
0.9375	High Similarity	NPC191158
0.9375	High Similarity	NPC177644
0.9371	High Similarity	NPC40237
0.9371	High Similarity	NPC151423
0.932	High Similarity	NPC293757
0.932	High Similarity	NPC174512
0.932	High Similarity	NPC474965
0.932	High Similarity	NPC477695
0.932	High Similarity	NPC668
0.9247	High Similarity	NPC3982
0.9241	High Similarity	NPC475000
0.9236	High Similarity	NPC287124
0.9236	High Similarity	NPC176586
0.9236	High Similarity	NPC210354
0.9216	High Similarity	NPC96593
0.9205	High Similarity	NPC186316
0.9195	High Similarity	NPC477700
0.9189	High Similarity	NPC216223
0.9189	High Similarity	NPC125570
0.9189	High Similarity	NPC145569
0.9172	High Similarity	NPC474288
0.9156	High Similarity	NPC288149
0.9145	High Similarity	NPC32373
0.9145	High Similarity	NPC237946
0.9097	High Similarity	NPC56091
0.9097	High Similarity	NPC46591
0.9085	High Similarity	NPC19947
0.9085	High Similarity	NPC207584
0.9073	High Similarity	NPC473236
0.9067	High Similarity	NPC32079
0.906	High Similarity	NPC177476
0.906	High Similarity	NPC262455
0.9021	High Similarity	NPC11453
0.8986	High Similarity	NPC212890
0.8968	High Similarity	NPC268718
0.8968	High Similarity	NPC91634
0.8968	High Similarity	NPC150943
0.8968	High Similarity	NPC119910
0.8958	High Similarity	NPC283949
0.8951	High Similarity	NPC72796
0.8951	High Similarity	NPC44245
0.8951	High Similarity	NPC150534
0.8947	High Similarity	NPC245948
0.894	High Similarity	NPC210642
0.894	High Similarity	NPC303519
0.894	High Similarity	NPC13985
0.8926	High Similarity	NPC304687
0.8926	High Similarity	NPC80230
0.8926	High Similarity	NPC101755
0.8926	High Similarity	NPC104024
0.8926	High Similarity	NPC65574
0.8919	High Similarity	NPC474158
0.8919	High Similarity	NPC477702
0.8912	High Similarity	NPC477697
0.8912	High Similarity	NPC470811
0.8912	High Similarity	NPC477696
0.891	High Similarity	NPC152424
0.891	High Similarity	NPC115624
0.891	High Similarity	NPC100465
0.8896	High Similarity	NPC478055
0.8889	High Similarity	NPC103197
0.8889	High Similarity	NPC30009
0.8889	High Similarity	NPC209229
0.8874	High Similarity	NPC149505
0.8867	High Similarity	NPC304821
0.8854	High Similarity	NPC76687
0.8851	High Similarity	NPC27159
0.8846	High Similarity	NPC239818
0.8846	High Similarity	NPC218471
0.8839	High Similarity	NPC163527
0.8839	High Similarity	NPC115281
0.8839	High Similarity	NPC181168
0.8836	High Similarity	NPC226547
0.8828	High Similarity	NPC14022
0.8828	High Similarity	NPC185908
0.8819	High Similarity	NPC148893
0.8819	High Similarity	NPC49235
0.8819	High Similarity	NPC211386
0.8819	High Similarity	NPC25333
0.8797	High Similarity	NPC116759
0.8797	High Similarity	NPC14294
0.8792	High Similarity	NPC223185
0.8784	High Similarity	NPC185071
0.8784	High Similarity	NPC12728
0.8784	High Similarity	NPC273657
0.8784	High Similarity	NPC106920
0.8766	High Similarity	NPC348849
0.8766	High Similarity	NPC178195
0.8766	High Similarity	NPC273578
0.8759	High Similarity	NPC143895
0.875	High Similarity	NPC31530
0.875	High Similarity	NPC229882
0.875	High Similarity	NPC110958
0.875	High Similarity	NPC158635
0.875	High Similarity	NPC473989
0.875	High Similarity	NPC19890
0.8742	High Similarity	NPC222531
0.8726	High Similarity	NPC474770
0.8716	High Similarity	NPC52664
0.8712	High Similarity	NPC107739
0.871	High Similarity	NPC254163
0.869	High Similarity	NPC189474
0.869	High Similarity	NPC236522
0.8688	High Similarity	NPC306475
0.8681	High Similarity	NPC196937
0.8681	High Similarity	NPC205915
0.8659	High Similarity	NPC23593
0.8658	High Similarity	NPC255566
0.8658	High Similarity	NPC298317
0.8649	High Similarity	NPC470991
0.8649	High Similarity	NPC282291
0.8649	High Similarity	NPC166137
0.8645	High Similarity	NPC312763
0.8639	High Similarity	NPC113550
0.8634	High Similarity	NPC185498
0.8621	High Similarity	NPC47181
0.8618	High Similarity	NPC40654
0.8618	High Similarity	NPC262804
0.8618	High Similarity	NPC325720
0.8618	High Similarity	NPC316676
0.8611	High Similarity	NPC65183
0.8611	High Similarity	NPC72046
0.8611	High Similarity	NPC261812
0.859	High Similarity	NPC238834
0.8581	High Similarity	NPC245615
0.8581	High Similarity	NPC299706
0.8581	High Similarity	NPC308555
0.8581	High Similarity	NPC115466
0.8581	High Similarity	NPC61604
0.8581	High Similarity	NPC65591
0.8581	High Similarity	NPC178574
0.8581	High Similarity	NPC474514
0.8581	High Similarity	NPC177868
0.8571	High Similarity	NPC62354
0.8571	High Similarity	NPC474975
0.8562	High Similarity	NPC18576
0.8554	High Similarity	NPC236089
0.8553	High Similarity	NPC209411
0.8553	High Similarity	NPC239890
0.8552	High Similarity	NPC136750
0.8552	High Similarity	NPC266848
0.8545	High Similarity	NPC263955
0.8544	High Similarity	NPC76211
0.8542	High Similarity	NPC192255
0.8528	High Similarity	NPC179240
0.8526	High Similarity	NPC198461
0.8526	High Similarity	NPC473425
0.8523	High Similarity	NPC312199
0.8523	High Similarity	NPC100675
0.8519	High Similarity	NPC471180
0.8516	High Similarity	NPC476434
0.8509	High Similarity	NPC475738
0.8503	High Similarity	NPC121651
0.8503	High Similarity	NPC230968
0.8503	High Similarity	NPC102260
0.85	High Similarity	NPC61141
0.8494	Intermediate Similarity	NPC29587
0.8491	Intermediate Similarity	NPC470637
0.8487	Intermediate Similarity	NPC321958
0.8487	Intermediate Similarity	NPC87295
0.8487	Intermediate Similarity	NPC321696
0.8477	Intermediate Similarity	NPC15743
0.8476	Intermediate Similarity	NPC178737
0.8471	Intermediate Similarity	NPC38699
0.8462	Intermediate Similarity	NPC474606
0.8462	Intermediate Similarity	NPC24562
0.8457	Intermediate Similarity	NPC474042
0.8457	Intermediate Similarity	NPC174734
0.8452	Intermediate Similarity	NPC475756
0.8447	Intermediate Similarity	NPC475865
0.8446	Intermediate Similarity	NPC469981
0.8446	Intermediate Similarity	NPC474039
0.8442	Intermediate Similarity	NPC85141
0.8428	Intermediate Similarity	NPC173726
0.8428	Intermediate Similarity	NPC241600
0.8421	Intermediate Similarity	NPC318286
0.8421	Intermediate Similarity	NPC475868
0.8421	Intermediate Similarity	NPC327651
0.8418	Intermediate Similarity	NPC473900
0.8418	Intermediate Similarity	NPC163635
0.8418	Intermediate Similarity	NPC29727
0.8414	Intermediate Similarity	NPC227160
0.8414	Intermediate Similarity	NPC82111
0.8411	Intermediate Similarity	NPC474808
0.8411	Intermediate Similarity	NPC76415
0.8411	Intermediate Similarity	NPC218510
0.8408	Intermediate Similarity	NPC287504
0.8405	Intermediate Similarity	NPC79322
0.8403	Intermediate Similarity	NPC476748
0.84	Intermediate Similarity	NPC162851

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC164082 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	242
0.1-0.2	782
0.2-0.3	1640
0.3-0.4	2597
0.4-0.5	2096
0.5-0.6	1152
0.6-0.7	521
0.7-0.8	119
0.8-0.85	5
0.85-0.9	4
0.9-0.95	3
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9145	High Similarity	NPD4967	Phase 2
0.9145	High Similarity	NPD4965	Approved
0.9145	High Similarity	NPD4966	Approved
0.8947	High Similarity	NPD37	Approved
0.8903	High Similarity	NPD6234	Discontinued
0.8634	High Similarity	NPD7228	Approved
0.8553	High Similarity	NPD7199	Phase 2
0.8424	Intermediate Similarity	NPD7240	Approved
0.8333	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.8182	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.8141	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.8072	Intermediate Similarity	NPD3818	Discontinued
0.7953	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7791	Intermediate Similarity	NPD3817	Phase 2
0.7785	Intermediate Similarity	NPD3027	Phase 3
0.7765	Intermediate Similarity	NPD7074	Phase 3
0.7747	Intermediate Similarity	NPD7680	Approved
0.7733	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7725	Intermediate Similarity	NPD6232	Discontinued
0.7724	Intermediate Similarity	NPD3705	Approved
0.7722	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7706	Intermediate Similarity	NPD7054	Approved
0.7692	Intermediate Similarity	NPD7473	Discontinued
0.7661	Intermediate Similarity	NPD7472	Approved
0.7636	Intermediate Similarity	NPD3882	Suspended
0.7636	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7616	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7605	Intermediate Similarity	NPD5494	Approved
0.76	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7572	Intermediate Similarity	NPD6559	Discontinued
0.7561	Intermediate Similarity	NPD1934	Approved
0.7532	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD4110	Phase 3
0.7529	Intermediate Similarity	NPD7808	Phase 3
0.7515	Intermediate Similarity	NPD2801	Approved
0.7514	Intermediate Similarity	NPD6797	Phase 2
0.7486	Intermediate Similarity	NPD7296	Approved
0.7485	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7471	Intermediate Similarity	NPD7685	Pre-registration
0.7471	Intermediate Similarity	NPD7251	Discontinued
0.7453	Intermediate Similarity	NPD2533	Approved
0.7453	Intermediate Similarity	NPD2534	Approved
0.7453	Intermediate Similarity	NPD2532	Approved
0.7427	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7427	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7427	Intermediate Similarity	NPD6166	Phase 2
0.7423	Intermediate Similarity	NPD1653	Approved
0.741	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.741	Intermediate Similarity	NPD7819	Suspended
0.7405	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7399	Intermediate Similarity	NPD5844	Phase 1
0.7355	Intermediate Similarity	NPD230	Phase 1
0.7355	Intermediate Similarity	NPD6355	Discontinued
0.7342	Intermediate Similarity	NPD7266	Discontinued
0.7333	Intermediate Similarity	NPD7028	Phase 2
0.7315	Intermediate Similarity	NPD1608	Approved
0.7312	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.731	Intermediate Similarity	NPD3787	Discontinued
0.731	Intermediate Similarity	NPD7229	Phase 3
0.7305	Intermediate Similarity	NPD1465	Phase 2
0.7305	Intermediate Similarity	NPD8455	Phase 2
0.729	Intermediate Similarity	NPD1613	Approved
0.729	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7284	Intermediate Similarity	NPD6799	Approved
0.7267	Intermediate Similarity	NPD3926	Phase 2
0.7267	Intermediate Similarity	NPD2983	Phase 2
0.7267	Intermediate Similarity	NPD2982	Phase 2
0.7267	Intermediate Similarity	NPD5242	Approved
0.7267	Intermediate Similarity	NPD6190	Approved
0.7262	Intermediate Similarity	NPD5402	Approved
0.7251	Intermediate Similarity	NPD8127	Discontinued
0.7235	Intermediate Similarity	NPD919	Approved
0.7229	Intermediate Similarity	NPD6599	Discontinued
0.7229	Intermediate Similarity	NPD4380	Phase 2
0.7222	Intermediate Similarity	NPD5283	Phase 1
0.7219	Intermediate Similarity	NPD5005	Approved
0.7219	Intermediate Similarity	NPD5006	Approved
0.7216	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7205	Intermediate Similarity	NPD4628	Phase 3
0.7202	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD2981	Phase 2
0.72	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD3018	Phase 2
0.719	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD1511	Approved
0.7176	Intermediate Similarity	NPD7075	Discontinued
0.717	Intermediate Similarity	NPD2438	Suspended
0.717	Intermediate Similarity	NPD2935	Discontinued
0.7162	Intermediate Similarity	NPD1357	Approved
0.716	Intermediate Similarity	NPD5353	Approved
0.7143	Intermediate Similarity	NPD6674	Discontinued
0.7143	Intermediate Similarity	NPD6801	Discontinued
0.7143	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD447	Suspended
0.7134	Intermediate Similarity	NPD1933	Approved
0.7134	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD6004	Phase 3
0.7125	Intermediate Similarity	NPD6002	Phase 3
0.7125	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD6005	Phase 3
0.7115	Intermediate Similarity	NPD6233	Phase 2
0.7114	Intermediate Similarity	NPD17	Approved
0.7107	Intermediate Similarity	NPD7033	Discontinued
0.7105	Intermediate Similarity	NPD1283	Approved
0.7101	Intermediate Similarity	NPD5563	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD4420	Approved
0.7091	Intermediate Similarity	NPD1512	Approved
0.7088	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD7411	Suspended
0.7076	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD4357	Discontinued
0.707	Intermediate Similarity	NPD2979	Phase 3
0.7062	Intermediate Similarity	NPD7827	Phase 1
0.7052	Intermediate Similarity	NPD1247	Approved
0.7051	Intermediate Similarity	NPD6798	Discontinued
0.7048	Intermediate Similarity	NPD5403	Approved
0.7045	Intermediate Similarity	NPD3751	Discontinued
0.7044	Intermediate Similarity	NPD7097	Phase 1
0.7032	Intermediate Similarity	NPD4908	Phase 1
0.703	Intermediate Similarity	NPD5401	Approved
0.703	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7018	Intermediate Similarity	NPD7768	Phase 2
0.7013	Intermediate Similarity	NPD5647	Approved
0.7011	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD1510	Phase 2
0.7	Intermediate Similarity	NPD8312	Approved
0.7	Intermediate Similarity	NPD2799	Discontinued
0.7	Intermediate Similarity	NPD8313	Approved
0.6994	Remote Similarity	NPD3750	Approved
0.6987	Remote Similarity	NPD7095	Approved
0.6982	Remote Similarity	NPD6385	Approved
0.6982	Remote Similarity	NPD6386	Approved
0.6981	Remote Similarity	NPD6653	Approved
0.6962	Remote Similarity	NPD1240	Approved
0.6962	Remote Similarity	NPD4060	Phase 1
0.6959	Remote Similarity	NPD6374	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD6099	Approved
0.6957	Remote Similarity	NPD6100	Approved
0.6957	Remote Similarity	NPD2796	Approved
0.6957	Remote Similarity	NPD1551	Phase 2
0.6951	Remote Similarity	NPD5307	Clinical (unspecified phase)
0.6948	Remote Similarity	NPD2797	Approved
0.6946	Remote Similarity	NPD920	Approved
0.6943	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD5585	Approved
0.6928	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD5710	Approved
0.6914	Remote Similarity	NPD5711	Approved
0.6914	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD7315	Approved
0.6913	Remote Similarity	NPD5536	Phase 2
0.6908	Remote Similarity	NPD1610	Phase 2
0.6908	Remote Similarity	NPD1281	Approved
0.6906	Remote Similarity	NPD7280	Phase 3
0.6906	Remote Similarity	NPD7281	Phase 3
0.6899	Remote Similarity	NPD4062	Phase 3
0.6894	Remote Similarity	NPD3748	Approved
0.6886	Remote Similarity	NPD1940	Clinical (unspecified phase)
0.6885	Remote Similarity	NPD8434	Phase 2
0.6879	Remote Similarity	NPD3749	Approved
0.6875	Remote Similarity	NPD1607	Approved
0.6871	Remote Similarity	NPD1549	Phase 2
0.6871	Remote Similarity	NPD5958	Discontinued
0.6867	Remote Similarity	NPD1894	Discontinued
0.6864	Remote Similarity	NPD7458	Discontinued
0.6864	Remote Similarity	NPD6055	Clinical (unspecified phase)
0.6864	Remote Similarity	NPD4005	Discontinued
0.6857	Remote Similarity	NPD6959	Discontinued
0.6842	Remote Similarity	NPD3847	Discontinued
0.6836	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD3268	Approved
0.6835	Remote Similarity	NPD3764	Approved
0.6829	Remote Similarity	NPD2800	Approved
0.6829	Remote Similarity	NPD1243	Approved
0.6826	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD8151	Discontinued
0.6815	Remote Similarity	NPD6832	Phase 2
0.681	Remote Similarity	NPD1375	Discontinued
0.681	Remote Similarity	NPD5763	Approved
0.681	Remote Similarity	NPD5762	Approved
0.6807	Remote Similarity	NPD5058	Phase 3
0.68	Remote Similarity	NPD6746	Phase 2
0.6797	Remote Similarity	NPD1091	Approved
0.6795	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6795	Remote Similarity	NPD2798	Approved
0.6786	Remote Similarity	NPD6273	Approved
0.6782	Remote Similarity	NPD6971	Discontinued
0.6768	Remote Similarity	NPD4534	Discontinued
0.6765	Remote Similarity	NPD3226	Approved
0.6758	Remote Similarity	NPD7549	Discontinued
0.6752	Remote Similarity	NPD2861	Phase 2
0.675	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.675	Remote Similarity	NPD3620	Phase 2
0.675	Remote Similarity	NPD4140	Approved

Structure

CID164082 OpenBabel06191715532D 31 35 0 0 1 0 0 0 0 0999 V2000 3.9641 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 6.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2601 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4345 5.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6369 3.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5000 1.5388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0981 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0032 0.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 2.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 5.5388 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 2.4400 5.5170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0491 2.7298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8412 4.7080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0491 4.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 11 2 0 0 0 0 3 15 1 0 0 0 0 4 12 2 0 0 0 0 4 16 1 0 0 0 0 5 11 1 0 0 0 0 5 17 2 0 0 0 0 6 12 1 0 0 0 0 6 18 2 0 0 0 0 7 23 1 0 0 0 0 8 14 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 30 1 0 0 0 0 10 29 1 0 0 0 0 10 31 1 0 0 0 0 11 19 1 0 0 0 0 12 19 1 0 0 0 0 13 7 1 1 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 19 1 1 0 0 0 15 20 2 0 0 0 0 15 25 1 0 0 0 0 16 21 2 0 0 0 0 16 26 1 0 0 0 0 17 20 1 0 0 0 0 17 28 1 0 0 0 0 18 21 1 0 0 0 0 18 29 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 24 2 0 0 0 0 22 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11711662
ChEMBL	CHEMBL525378
ZINC

Physicochemical Properties

Molecular Weight:	430.13
ALogP:	-1.6895
MLogP:	2.89
XLogP:	1.655
# Rotatable Bonds:	9
Polar Surface Area:	101.91
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	31

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