NPASS Natural Product

Natural Product: NPC94796

Natural Product ID:	NPC94796
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C28H32O6
Standard InCHIKey:	LWIGRTRTVVPXOZ-DLPQTZSGSA-N
Standard InCHI:	InChI=1S/C28H32O6/c1-14(2)7-8-17-19(29)13-20(30)22-23(31)18-11-16-12-21-26(5,6)34-27(25(16)32,10-9-15(3)4)28(18,21)33-24(17)22/h7,9,11,13,16,21,29-30H,8,10,12H2,1-6H3/t16-,21+,27+,28-/m1/s1
Canonical SMILES:	CC(=CCc1c(O)cc(c2c1O[C@]13C(=C[C@@H]4C[C@H]1C(O[C@@]3(CC=C(C)C)C4=O)(C)C)C2=O)O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO22632	Pteris glauca	Species	Pteridaceae	Eukaryota	UNPD*
NPO13310	Garcinia hanburyi	Species	Clusiaceae	Eukaryota	UNPD*
NPO19508	Toxicodendron radicans	Species	Anacardiaceae	Eukaryota	UNPD*
NPO19760	Fragaria chiloensis	Species	Rosaceae	Eukaryota	UNPD*
NPO19300	Scleroderma tinctorium	Species	Sclerodermataceae	Eukaryota	UNPD*
NPO17093	Callitriche stagnalis	Species	Plantaginaceae	Eukaryota	UNPD*
NPO20295	Eclipta prostrata	Species	Asteraceae	Eukaryota	UNPD*
NPO11950	Ruscus hypoglossum	Species	Asparagaceae	Eukaryota	UNPD*
NPO20810	Lobaria adusta	Species	Lobariaceae	Eukaryota	UNPD*
NPO19429	Millettia auriculata	Species	Fabaceae	Eukaryota	UNPD*
NPO4477	Fasciola hepatica	Species	Fasciolidae	Eukaryota	UNPD*
NPO18834	Scrophularia glabrata	Species	Scrophulariaceae	Eukaryota	UNPD*
NPO28098	Rhizomnium pseudopunctatum	Species	Mniaceae	Eukaryota	UNPD*
NPO18593	Wrightia coccinea	Species	Apocynaceae	Eukaryota	UNPD*
NPO14692	Salix babylonica	Species	Salicaceae	Eukaryota	UNPD*
NPO13703	Croton discolor	Species	Euphorbiaceae	Eukaryota	UNPD*
NPO15765	Vernonanthura discolor	Species	Asteraceae	Eukaryota	UNPD*
NPO17342	Microcosmus vulgaris	Species	Pyuridae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Cell Line	2
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT981	Individual Protein	Inhibitor of nuclear factor kappa B kinase beta subunit	Homo sapiens	IC50	=	6600	nM	22472167
NPT81	Cell Line	A549	Homo sapiens	IC50	=	3580	nM	22472167
NPT380	Cell Line	U-251	Homo sapiens	IC50	=	8570	nM	22472167

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 NPC94796 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	338
0.1-0.2	1274
0.2-0.3	2311
0.3-0.4	5302
0.4-0.5	7312
0.5-0.6	3630
0.6-0.7	4438
0.7-0.8	4468
0.8-0.85	1668
0.85-0.9	114
0.9-0.95	24
0.95-1	10

Similarity Score	Similarity Level	Natural Product ID
0.9869	High Similarity	NPC43490
0.9869	High Similarity	NPC475107
0.9808	High Similarity	NPC476255
0.9808	High Similarity	NPC62444
0.9808	High Similarity	NPC476056
0.9745	High Similarity	NPC193222
0.974	High Similarity	NPC286422
0.9554	High Similarity	NPC476931
0.9554	High Similarity	NPC131578
0.9503	High Similarity	NPC475080
0.9494	High Similarity	NPC189689
0.9375	High Similarity	NPC223413
0.9317	High Similarity	NPC476216
0.9317	High Similarity	NPC75141
0.9317	High Similarity	NPC55422
0.9317	High Similarity	NPC47634
0.9202	High Similarity	NPC169018
0.9202	High Similarity	NPC476159
0.9202	High Similarity	NPC118128
0.9198	High Similarity	NPC40089
0.9198	High Similarity	NPC476146
0.9198	High Similarity	NPC41598
0.9198	High Similarity	NPC158329
0.9193	High Similarity	NPC475109
0.9182	High Similarity	NPC476929
0.9161	High Similarity	NPC476162
0.9146	High Similarity	NPC476139
0.9146	High Similarity	NPC476229
0.9125	High Similarity	NPC475106
0.9114	High Similarity	NPC476930
0.908	High Similarity	NPC63514
0.9036	High Similarity	NPC98943
0.903	High Similarity	NPC476152
0.9024	High Similarity	NPC476196
0.8994	High Similarity	NPC201127
0.8982	High Similarity	NPC233978
0.8976	High Similarity	NPC162248
0.8938	High Similarity	NPC125969
0.8916	High Similarity	NPC476311
0.8839	High Similarity	NPC473135
0.8839	High Similarity	NPC470676
0.8839	High Similarity	NPC473132
0.8817	High Similarity	NPC473607
0.8795	High Similarity	NPC313717
0.8795	High Similarity	NPC315306
0.878	High Similarity	NPC316262
0.878	High Similarity	NPC314653
0.8766	High Similarity	NPC204469
0.8765	High Similarity	NPC172687
0.8758	High Similarity	NPC474637
0.8758	High Similarity	NPC477272
0.8758	High Similarity	NPC161650
0.8757	High Similarity	NPC5671
0.8757	High Similarity	NPC476210
0.8757	High Similarity	NPC476199
0.875	High Similarity	NPC475398
0.8743	High Similarity	NPC477529
0.8742	High Similarity	NPC288534
0.8742	High Similarity	NPC470353
0.8718	High Similarity	NPC329678
0.8712	High Similarity	NPC61382
0.8712	High Similarity	NPC103816
0.8706	High Similarity	NPC473729
0.8704	High Similarity	NPC311574
0.8704	High Similarity	NPC264932
0.8698	High Similarity	NPC227275
0.8696	High Similarity	NPC470352
0.8696	High Similarity	NPC470354
0.8696	High Similarity	NPC164427
0.869	High Similarity	NPC474276
0.869	High Similarity	NPC469393
0.869	High Similarity	NPC147363
0.869	High Similarity	NPC73899
0.869	High Similarity	NPC17105
0.8688	High Similarity	NPC100134
0.8688	High Similarity	NPC209760
0.8679	High Similarity	NPC305965
0.8675	High Similarity	NPC126204
0.8654	High Similarity	NPC470674
0.8654	High Similarity	NPC470673
0.8654	High Similarity	NPC117716
0.865	High Similarity	NPC313368
0.8647	High Similarity	NPC221820
0.8642	High Similarity	NPC210048
0.8639	High Similarity	NPC245975
0.8634	High Similarity	NPC476169
0.8627	High Similarity	NPC470672
0.8627	High Similarity	NPC470671
0.8627	High Similarity	NPC474487
0.8627	High Similarity	NPC474504
0.8625	High Similarity	NPC210597
0.8625	High Similarity	NPC142527
0.8625	High Similarity	NPC477957
0.8623	High Similarity	NPC54903
0.8623	High Similarity	NPC286074
0.8616	High Similarity	NPC150928
0.8614	High Similarity	NPC120857
0.8614	High Similarity	NPC85047
0.8614	High Similarity	NPC17274
0.8606	High Similarity	NPC472581
0.8599	High Similarity	NPC477955
0.8596	High Similarity	NPC476273
0.8571	High Similarity	NPC214632
0.8571	High Similarity	NPC472799
0.8571	High Similarity	NPC189130
0.8571	High Similarity	NPC236756
0.8571	High Similarity	NPC311579
0.8563	High Similarity	NPC292233
0.8563	High Similarity	NPC471975
0.8563	High Similarity	NPC470374
0.8563	High Similarity	NPC478059
0.8563	High Similarity	NPC478060
0.8563	High Similarity	NPC150131
0.8563	High Similarity	NPC470377
0.8562	High Similarity	NPC471229
0.8562	High Similarity	NPC472580
0.8562	High Similarity	NPC81474
0.8553	High Similarity	NPC65775
0.8553	High Similarity	NPC473978
0.8553	High Similarity	NPC10027
0.8545	High Similarity	NPC219861
0.8538	High Similarity	NPC23553
0.8538	High Similarity	NPC77179
0.8537	High Similarity	NPC243701
0.8537	High Similarity	NPC471973
0.8537	High Similarity	NPC470810
0.8529	High Similarity	NPC289244
0.8528	High Similarity	NPC136674
0.8528	High Similarity	NPC474681
0.8528	High Similarity	NPC218313
0.8526	High Similarity	NPC144499
0.8521	High Similarity	NPC91650
0.8519	High Similarity	NPC275575
0.8519	High Similarity	NPC234485
0.8519	High Similarity	NPC471116
0.8519	High Similarity	NPC471456
0.8516	High Similarity	NPC469818
0.8512	High Similarity	NPC102810
0.8512	High Similarity	NPC152477
0.8512	High Similarity	NPC20734
0.8509	High Similarity	NPC275878
0.8509	High Similarity	NPC45934
0.8509	High Similarity	NPC473996
0.8503	High Similarity	NPC469394
0.8503	High Similarity	NPC235610
0.85	High Similarity	NPC29777
0.85	High Similarity	NPC471115
0.85	High Similarity	NPC267117
0.8497	Intermediate Similarity	NPC8927
0.8497	Intermediate Similarity	NPC246153
0.8494	Intermediate Similarity	NPC109180
0.8494	Intermediate Similarity	NPC273959
0.8494	Intermediate Similarity	NPC469395
0.8494	Intermediate Similarity	NPC159508
0.8491	Intermediate Similarity	NPC145467
0.8491	Intermediate Similarity	NPC39195
0.8491	Intermediate Similarity	NPC296869
0.8485	Intermediate Similarity	NPC478134
0.8485	Intermediate Similarity	NPC234644
0.8485	Intermediate Similarity	NPC117985
0.8485	Intermediate Similarity	NPC278427
0.8481	Intermediate Similarity	NPC82534
0.8476	Intermediate Similarity	NPC204879
0.8476	Intermediate Similarity	NPC474373
0.8471	Intermediate Similarity	NPC473812
0.8471	Intermediate Similarity	NPC166138
0.8471	Intermediate Similarity	NPC18585
0.8471	Intermediate Similarity	NPC154986
0.8471	Intermediate Similarity	NPC38219
0.8471	Intermediate Similarity	NPC106985
0.8471	Intermediate Similarity	NPC473813
0.8471	Intermediate Similarity	NPC219915
0.8466	Intermediate Similarity	NPC10754
0.8466	Intermediate Similarity	NPC13779
0.8466	Intermediate Similarity	NPC5322
0.8466	Intermediate Similarity	NPC470600
0.8466	Intermediate Similarity	NPC6633
0.8466	Intermediate Similarity	NPC133970
0.8466	Intermediate Similarity	NPC472050
0.8466	Intermediate Similarity	NPC146636
0.8466	Intermediate Similarity	NPC475799
0.8466	Intermediate Similarity	NPC20530
0.8466	Intermediate Similarity	NPC472907
0.8466	Intermediate Similarity	NPC215917
0.8462	Intermediate Similarity	NPC28042
0.8462	Intermediate Similarity	NPC193698
0.8462	Intermediate Similarity	NPC101107
0.8462	Intermediate Similarity	NPC171870
0.8457	Intermediate Similarity	NPC273462
0.8457	Intermediate Similarity	NPC33051
0.8457	Intermediate Similarity	NPC203080
0.8457	Intermediate Similarity	NPC227337
0.8457	Intermediate Similarity	NPC70433
0.8457	Intermediate Similarity	NPC192189
0.8457	Intermediate Similarity	NPC280530
0.8457	Intermediate Similarity	NPC178964
0.8457	Intermediate Similarity	NPC293286
0.8457	Intermediate Similarity	NPC469405
0.8457	Intermediate Similarity	NPC95842
0.8457	Intermediate Similarity	NPC49402

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC94796 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	340
0.1-0.2	928
0.2-0.3	1633
0.3-0.4	2646
0.4-0.5	2008
0.5-0.6	1040
0.6-0.7	405
0.7-0.8	148
0.8-0.85	13
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8415	Intermediate Similarity	NPD7075	Discontinued
0.8405	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8354	Intermediate Similarity	NPD3882	Suspended
0.8344	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8302	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8217	Intermediate Similarity	NPD2800	Approved
0.8204	Intermediate Similarity	NPD5494	Approved
0.8187	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8121	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8121	Intermediate Similarity	NPD7819	Suspended
0.811	Intermediate Similarity	NPD7411	Suspended
0.8084	Intermediate Similarity	NPD3749	Approved
0.8049	Intermediate Similarity	NPD4380	Phase 2
0.7977	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7965	Intermediate Similarity	NPD7473	Discontinued
0.7963	Intermediate Similarity	NPD2533	Approved
0.7963	Intermediate Similarity	NPD2532	Approved
0.7963	Intermediate Similarity	NPD2534	Approved
0.7952	Intermediate Similarity	NPD1934	Approved
0.7952	Intermediate Similarity	NPD6801	Discontinued
0.7941	Intermediate Similarity	NPD6959	Discontinued
0.7941	Intermediate Similarity	NPD1247	Approved
0.7939	Intermediate Similarity	NPD6599	Discontinued
0.7937	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7925	Intermediate Similarity	NPD1549	Phase 2
0.7914	Intermediate Similarity	NPD1512	Approved
0.7911	Intermediate Similarity	NPD6099	Approved
0.7911	Intermediate Similarity	NPD6100	Approved
0.7907	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7907	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7907	Intermediate Similarity	NPD6166	Phase 2
0.7907	Intermediate Similarity	NPD2403	Approved
0.7907	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7904	Intermediate Similarity	NPD2801	Approved
0.7901	Intermediate Similarity	NPD6799	Approved
0.7862	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7862	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7826	Intermediate Similarity	NPD3750	Approved
0.7812	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7791	Intermediate Similarity	NPD6232	Discontinued
0.7791	Intermediate Similarity	NPD1511	Approved
0.7765	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7751	Intermediate Similarity	NPD3817	Phase 2
0.774	Intermediate Similarity	NPD7251	Discontinued
0.7736	Intermediate Similarity	NPD1510	Phase 2
0.7722	Intermediate Similarity	NPD1607	Approved
0.7722	Intermediate Similarity	NPD8434	Phase 2
0.7722	Intermediate Similarity	NPD6651	Approved
0.7719	Intermediate Similarity	NPD919	Approved
0.7714	Intermediate Similarity	NPD3818	Discontinued
0.7707	Intermediate Similarity	NPD1240	Approved
0.7706	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7706	Intermediate Similarity	NPD7768	Phase 2
0.7697	Intermediate Similarity	NPD7808	Phase 3
0.7688	Intermediate Similarity	NPD2796	Approved
0.7684	Intermediate Similarity	NPD6797	Phase 2
0.767	Intermediate Similarity	NPD5844	Phase 1
0.7665	Intermediate Similarity	NPD3226	Approved
0.7654	Intermediate Similarity	NPD1243	Approved
0.765	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7644	Intermediate Similarity	NPD3926	Phase 2
0.764	Intermediate Similarity	NPD6559	Discontinued
0.764	Intermediate Similarity	NPD1471	Phase 3
0.7627	Intermediate Similarity	NPD7074	Phase 3
0.7625	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7616	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7598	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7588	Intermediate Similarity	NPD1465	Phase 2
0.7571	Intermediate Similarity	NPD7054	Approved
0.7546	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7545	Intermediate Similarity	NPD5403	Approved
0.7544	Intermediate Similarity	NPD5402	Approved
0.7531	Intermediate Similarity	NPD2344	Approved
0.7528	Intermediate Similarity	NPD7472	Approved
0.7527	Intermediate Similarity	NPD8150	Discontinued
0.7516	Intermediate Similarity	NPD3748	Approved
0.7516	Intermediate Similarity	NPD2799	Discontinued
0.7514	Intermediate Similarity	NPD3751	Discontinued
0.7486	Intermediate Similarity	NPD5711	Approved
0.7486	Intermediate Similarity	NPD5710	Approved
0.7486	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7473	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.746	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.744	Intermediate Similarity	NPD920	Approved
0.7425	Intermediate Similarity	NPD5401	Approved
0.7423	Intermediate Similarity	NPD2346	Discontinued
0.7403	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD7390	Discontinued
0.7355	Intermediate Similarity	NPD4749	Approved
0.7349	Intermediate Similarity	NPD2309	Approved
0.7321	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7301	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7288	Intermediate Similarity	NPD3787	Discontinued
0.7268	Intermediate Similarity	NPD8312	Approved
0.7268	Intermediate Similarity	NPD8313	Approved
0.7267	Intermediate Similarity	NPD943	Approved
0.7258	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD2935	Discontinued
0.7256	Intermediate Similarity	NPD1551	Phase 2
0.7254	Intermediate Similarity	NPD7435	Discontinued
0.725	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7247	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7211	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7198	Intermediate Similarity	NPD5953	Discontinued
0.7188	Intermediate Similarity	NPD6776	Approved
0.7188	Intermediate Similarity	NPD6777	Approved
0.7188	Intermediate Similarity	NPD6781	Approved
0.7188	Intermediate Similarity	NPD6778	Approved
0.7188	Intermediate Similarity	NPD6782	Approved
0.7188	Intermediate Similarity	NPD6780	Approved
0.7188	Intermediate Similarity	NPD4625	Phase 3
0.7188	Intermediate Similarity	NPD6779	Approved
0.7186	Intermediate Similarity	NPD4628	Phase 3
0.7186	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7184	Intermediate Similarity	NPD5760	Phase 2
0.7184	Intermediate Similarity	NPD5761	Phase 2
0.7182	Intermediate Similarity	NPD7286	Phase 2
0.7166	Intermediate Similarity	NPD4287	Approved
0.7165	Intermediate Similarity	NPD7698	Approved
0.7165	Intermediate Similarity	NPD7696	Phase 3
0.7165	Intermediate Similarity	NPD7697	Approved
0.7151	Intermediate Similarity	NPD7458	Discontinued
0.7143	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD3268	Approved
0.7143	Intermediate Similarity	NPD2313	Discontinued
0.7135	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7128	Intermediate Similarity	NPD7871	Phase 2
0.7128	Intermediate Similarity	NPD7870	Phase 2
0.7127	Intermediate Similarity	NPD7228	Approved
0.7126	Intermediate Similarity	NPD37	Approved
0.7125	Intermediate Similarity	NPD4908	Phase 1
0.7119	Intermediate Similarity	NPD6234	Discontinued
0.7117	Intermediate Similarity	NPD447	Suspended
0.7108	Intermediate Similarity	NPD7907	Approved
0.7102	Intermediate Similarity	NPD4966	Approved
0.7102	Intermediate Similarity	NPD4965	Approved
0.7102	Intermediate Similarity	NPD4967	Phase 2
0.7101	Intermediate Similarity	NPD3300	Phase 2
0.7095	Intermediate Similarity	NPD7229	Phase 3
0.7071	Intermediate Similarity	NPD8151	Discontinued
0.7052	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD7199	Phase 2
0.7037	Intermediate Similarity	NPD3764	Approved
0.7035	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7035	Intermediate Similarity	NPD7874	Approved
0.7033	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7024	Intermediate Similarity	NPD2654	Approved
0.702	Intermediate Similarity	NPD7701	Phase 2
0.7018	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7016	Intermediate Similarity	NPD4360	Phase 2
0.7016	Intermediate Similarity	NPD4363	Phase 3
0.7012	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD230	Phase 1
0.7012	Intermediate Similarity	NPD6355	Discontinued
0.7012	Intermediate Similarity	NPD5124	Phase 1
0.701	Intermediate Similarity	NPD4111	Phase 1
0.701	Intermediate Similarity	NPD4665	Approved
0.7	Intermediate Similarity	NPD2798	Approved
0.7	Intermediate Similarity	NPD7801	Approved
0.6979	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6979	Remote Similarity	NPD4361	Phase 2
0.6973	Remote Similarity	NPD6765	Approved
0.6973	Remote Similarity	NPD6764	Approved
0.6962	Remote Similarity	NPD9717	Approved
0.6957	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD8320	Phase 1
0.6954	Remote Similarity	NPD8319	Approved
0.6951	Remote Similarity	NPD4060	Phase 1
0.6949	Remote Similarity	NPD4288	Approved
0.6946	Remote Similarity	NPD5404	Approved
0.6946	Remote Similarity	NPD5405	Approved
0.6946	Remote Similarity	NPD5406	Approved
0.6946	Remote Similarity	NPD5408	Approved
0.6939	Remote Similarity	NPD3057	Approved
0.6937	Remote Similarity	NPD1203	Approved
0.6937	Remote Similarity	NPD1470	Approved
0.6927	Remote Similarity	NPD6535	Approved
0.6927	Remote Similarity	NPD6534	Approved
0.6914	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6907	Remote Similarity	NPD7699	Phase 2
0.6907	Remote Similarity	NPD7700	Phase 2
0.6899	Remote Similarity	NPD1610	Phase 2
0.6886	Remote Similarity	NPD4308	Phase 3
0.6886	Remote Similarity	NPD3299	Clinical (unspecified phase)
0.6885	Remote Similarity	NPD3446	Phase 1
0.6884	Remote Similarity	NPD7584	Approved
0.6882	Remote Similarity	NPD7003	Approved
0.6879	Remote Similarity	NPD5049	Phase 3
0.6875	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6865	Remote Similarity	NPD1729	Discontinued
0.6864	Remote Similarity	NPD2424	Discontinued
0.686	Remote Similarity	NPD8366	Approved
0.686	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6854	Remote Similarity	NPD2296	Approved
0.6853	Remote Similarity	NPD6823	Phase 2
0.6853	Remote Similarity	NPD2972	Approved
0.6853	Remote Similarity	NPD3533	Approved
0.6842	Remote Similarity	NPD2354	Approved

Structure

CID94796 OpenBabel06191715432D 34 38 0 0 1 0 0 0 0 0999 V2000 -0.2669 -2.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1426 -2.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 -0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6109 -0.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1622 -1.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6642 -1.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4378 -1.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1426 -0.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3037 -0.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9027 -0.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8137 1.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2627 0.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7139 0.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4378 -2.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6578 -0.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8137 0.7465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1426 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5713 0.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7139 0.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1426 1.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5319 -0.1214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5713 0.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5713 0.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7286 0.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1377 -0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5131 -0.1562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5713 0.3298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4187 -0.0771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1426 2.1332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4212 0.4171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0495 -0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 15 1 0 0 0 0 5 26 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 27 1 0 0 0 0 11 18 2 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 16 11 1 6 0 0 0 16 25 1 0 0 0 0 17 19 1 0 0 0 0 17 24 2 0 0 0 0 18 23 1 0 0 0 0 19 29 1 0 0 0 0 20 22 2 0 0 0 0 20 30 1 0 0 0 0 21 26 1 0 0 0 0 21 28 1 6 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 31 2 0 0 0 0 24 33 1 0 0 0 0 25 27 1 0 0 0 0 25 32 2 0 0 0 0 26 34 1 0 0 0 0 27 28 1 6 0 0 0 27 34 1 0 0 0 0 28 18 1 6 0 0 0 28 33 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	57393978
ChEMBL	CHEMBL1958314
ZINC

Physicochemical Properties

Molecular Weight:	464.22
ALogP:	1.6477
MLogP:	3.88
XLogP:	2.369
# Rotatable Bonds:	12
Polar Surface Area:	93.06
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	34

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