NPASS Natural Product

Natural Product: NPC327204

Natural Product ID:	NPC327204
Common Name:	Brevipolide A
IUPAC Name:	[1-[(1S,2S)-2-[(S)-acetyloxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Synonyms:
Molecular Formula:	C23H24O8
Standard InCHIKey:	HEYOPWSFHOXZQH-ZEEHAMELSA-N
Standard InCHI:	InChI=1S/C23H24O8/c1-13(29-21(27)11-8-15-6-9-16(25)10-7-15)22(28)17-12-18(17)23(30-14(2)24)19-4-3-5-20(26)31-19/h3,5-11,13,17-19,23,25H,4,12H2,1-2H3/b11-8+/t13?,17-,18-,19+,23-/m0/s1
Canonical SMILES:	O=C(OC(C(=O)[C@H]1C[C@@H]1[C@@H]([C@H]1CC=CC(=O)O1)OC(=O)C)C)/C=C/c1ccc(cc1)O
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
NPO25696	Hyptis brevipes	Species	Lamiaceae	Eukaryota	Whole Plant	Tawangmangu village, Karanganyar, Central Java, Indonesia	2003-FEB	PMID[19422206]
NPO25696	Hyptis brevipes	Species	Lamiaceae	Eukaryota	Whole Plants			PMID[19422206]

Biological Activity

Activity Type	# Activity
ED50	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
NPT83	Cell Line	MCF7	Homo sapiens	ED50	>	0.01	nM	19422206
NPT139	Cell Line	HT-29	Homo sapiens	ED50	=	5.8	nM	19422206
NPT163	Individual Protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	ED50	>	0.05	nM	19422206

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 NPC327204 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	192
0.1-0.2	808
0.2-0.3	1815
0.3-0.4	4218
0.4-0.5	7094
0.5-0.6	5367
0.6-0.7	7383
0.7-0.8	3893
0.8-0.85	99
0.85-0.9	11
0.9-0.95	5
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC323379
0.9764	High Similarity	NPC477280
0.9764	High Similarity	NPC19719
0.9764	High Similarity	NPC477281
0.9398	High Similarity	NPC477279
0.9328	High Similarity	NPC477278
0.9328	High Similarity	NPC477277
0.9242	High Similarity	NPC71638
0.9242	High Similarity	NPC64230
0.8929	High Similarity	NPC98009
0.8603	High Similarity	NPC182217
0.8603	High Similarity	NPC233350
0.8603	High Similarity	NPC70680
0.8593	High Similarity	NPC155209
0.8593	High Similarity	NPC168799
0.8529	High Similarity	NPC68517
0.8519	High Similarity	NPC5419
0.8519	High Similarity	NPC18074
0.8519	High Similarity	NPC25581
0.8519	High Similarity	NPC61
0.8485	Intermediate Similarity	NPC204579
0.8485	Intermediate Similarity	NPC110211
0.8444	Intermediate Similarity	NPC108553
0.8444	Intermediate Similarity	NPC198388
0.8417	Intermediate Similarity	NPC24295
0.8417	Intermediate Similarity	NPC283560
0.8409	Intermediate Similarity	NPC49938
0.8397	Intermediate Similarity	NPC14141
0.8382	Intermediate Similarity	NPC302844
0.8357	Intermediate Similarity	NPC26241
0.8357	Intermediate Similarity	NPC205751
0.8357	Intermediate Similarity	NPC476820
0.8357	Intermediate Similarity	NPC474875
0.8357	Intermediate Similarity	NPC274891
0.8357	Intermediate Similarity	NPC476819
0.8357	Intermediate Similarity	NPC303683
0.8357	Intermediate Similarity	NPC295492
0.8286	Intermediate Similarity	NPC219428
0.8286	Intermediate Similarity	NPC37250
0.8286	Intermediate Similarity	NPC152942
0.8286	Intermediate Similarity	NPC278068
0.8286	Intermediate Similarity	NPC302857
0.8286	Intermediate Similarity	NPC142703
0.8227	Intermediate Similarity	NPC288452
0.8227	Intermediate Similarity	NPC289690
0.8227	Intermediate Similarity	NPC179505
0.8227	Intermediate Similarity	NPC156709
0.8222	Intermediate Similarity	NPC2596
0.8219	Intermediate Similarity	NPC473719
0.8217	Intermediate Similarity	NPC94298
0.8217	Intermediate Similarity	NPC27633
0.8207	Intermediate Similarity	NPC229264
0.8195	Intermediate Similarity	NPC184219
0.8195	Intermediate Similarity	NPC474803
0.8194	Intermediate Similarity	NPC210330
0.8182	Intermediate Similarity	NPC43158
0.8182	Intermediate Similarity	NPC258469
0.8182	Intermediate Similarity	NPC319628
0.8182	Intermediate Similarity	NPC220664
0.8182	Intermediate Similarity	NPC192831
0.8182	Intermediate Similarity	NPC284948
0.8182	Intermediate Similarity	NPC303090
0.8182	Intermediate Similarity	NPC37331
0.8182	Intermediate Similarity	NPC277315
0.8182	Intermediate Similarity	NPC472016
0.8175	Intermediate Similarity	NPC48525
0.8169	Intermediate Similarity	NPC469911
0.8162	Intermediate Similarity	NPC194979
0.8162	Intermediate Similarity	NPC214246
0.8151	Intermediate Similarity	NPC192568
0.8151	Intermediate Similarity	NPC471076
0.814	Intermediate Similarity	NPC122117
0.8138	Intermediate Similarity	NPC212808
0.8129	Intermediate Similarity	NPC169398
0.8125	Intermediate Similarity	NPC202391
0.8125	Intermediate Similarity	NPC296659
0.8112	Intermediate Similarity	NPC224389
0.8112	Intermediate Similarity	NPC477335
0.8112	Intermediate Similarity	NPC35702
0.8112	Intermediate Similarity	NPC471027
0.8112	Intermediate Similarity	NPC297517
0.8112	Intermediate Similarity	NPC13818
0.8112	Intermediate Similarity	NPC206095
0.8099	Intermediate Similarity	NPC322021
0.8095	Intermediate Similarity	NPC96599
0.8088	Intermediate Similarity	NPC217431
0.8088	Intermediate Similarity	NPC473744
0.8085	Intermediate Similarity	NPC279676
0.8085	Intermediate Similarity	NPC67349
0.8062	Intermediate Similarity	NPC325646
0.8062	Intermediate Similarity	NPC28951
0.8062	Intermediate Similarity	NPC131192
0.8058	Intermediate Similarity	NPC114116
0.8058	Intermediate Similarity	NPC471749
0.8058	Intermediate Similarity	NPC215484
0.8056	Intermediate Similarity	NPC285550
0.8045	Intermediate Similarity	NPC67300
0.8043	Intermediate Similarity	NPC473777
0.8042	Intermediate Similarity	NPC38473
0.8041	Intermediate Similarity	NPC32197
0.8041	Intermediate Similarity	NPC240592
0.8041	Intermediate Similarity	NPC117346
0.8029	Intermediate Similarity	NPC253595
0.8028	Intermediate Similarity	NPC284409
0.8028	Intermediate Similarity	NPC220936
0.8028	Intermediate Similarity	NPC31745
0.8014	Intermediate Similarity	NPC119773
0.8014	Intermediate Similarity	NPC475539
0.8014	Intermediate Similarity	NPC143246
0.8014	Intermediate Similarity	NPC98356
0.8014	Intermediate Similarity	NPC474268
0.8	Intermediate Similarity	NPC106406
0.8	Intermediate Similarity	NPC137416
0.8	Intermediate Similarity	NPC474692
0.8	Intermediate Similarity	NPC122491
0.8	Intermediate Similarity	NPC183824
0.8	Intermediate Similarity	NPC194970
0.8	Intermediate Similarity	NPC32
0.8	Intermediate Similarity	NPC474895
0.7987	Intermediate Similarity	NPC56204
0.7986	Intermediate Similarity	NPC173034
0.7984	Intermediate Similarity	NPC23402
0.7971	Intermediate Similarity	NPC163169
0.7971	Intermediate Similarity	NPC123
0.7969	Intermediate Similarity	NPC11824
0.7959	Intermediate Similarity	NPC143892
0.7959	Intermediate Similarity	NPC202112
0.7959	Intermediate Similarity	NPC283081
0.7959	Intermediate Similarity	NPC299090
0.7959	Intermediate Similarity	NPC51513
0.7959	Intermediate Similarity	NPC221383
0.7959	Intermediate Similarity	NPC322660
0.7958	Intermediate Similarity	NPC170718
0.7958	Intermediate Similarity	NPC65262
0.7958	Intermediate Similarity	NPC101686
0.7958	Intermediate Similarity	NPC469364
0.7945	Intermediate Similarity	NPC477333
0.7945	Intermediate Similarity	NPC475528
0.7941	Intermediate Similarity	NPC475236
0.7933	Intermediate Similarity	NPC295650
0.7931	Intermediate Similarity	NPC229916
0.7929	Intermediate Similarity	NPC202743
0.7926	Intermediate Similarity	NPC221798
0.7923	Intermediate Similarity	NPC128249
0.7919	Intermediate Similarity	NPC120171
0.7917	Intermediate Similarity	NPC475063
0.7917	Intermediate Similarity	NPC475044
0.7917	Intermediate Similarity	NPC9218
0.7914	Intermediate Similarity	NPC318799
0.7914	Intermediate Similarity	NPC198249
0.7914	Intermediate Similarity	NPC281798
0.791	Intermediate Similarity	NPC139171
0.7905	Intermediate Similarity	NPC1580
0.7899	Intermediate Similarity	NPC226855
0.7895	Intermediate Similarity	NPC472890
0.7895	Intermediate Similarity	NPC478221
0.7891	Intermediate Similarity	NPC17693
0.7887	Intermediate Similarity	NPC471345
0.7887	Intermediate Similarity	NPC266245
0.7887	Intermediate Similarity	NPC255428
0.7881	Intermediate Similarity	NPC327225
0.7881	Intermediate Similarity	NPC44730
0.7877	Intermediate Similarity	NPC77922
0.7877	Intermediate Similarity	NPC469615
0.7877	Intermediate Similarity	NPC160378
0.7877	Intermediate Similarity	NPC473281
0.7877	Intermediate Similarity	NPC304956
0.7874	Intermediate Similarity	NPC183700
0.7872	Intermediate Similarity	NPC311339
0.7867	Intermediate Similarity	NPC474620
0.7867	Intermediate Similarity	NPC158546
0.7867	Intermediate Similarity	NPC289021
0.7862	Intermediate Similarity	NPC184053
0.7857	Intermediate Similarity	NPC31274
0.7857	Intermediate Similarity	NPC477407
0.7852	Intermediate Similarity	NPC94781
0.7852	Intermediate Similarity	NPC236981
0.7847	Intermediate Similarity	NPC256162
0.7847	Intermediate Similarity	NPC59775
0.7847	Intermediate Similarity	NPC475045
0.7843	Intermediate Similarity	NPC475378
0.7832	Intermediate Similarity	NPC471068
0.7832	Intermediate Similarity	NPC471069
0.7829	Intermediate Similarity	NPC477299
0.7829	Intermediate Similarity	NPC125487
0.7829	Intermediate Similarity	NPC478231
0.7829	Intermediate Similarity	NPC281703
0.7826	Intermediate Similarity	NPC469930
0.7826	Intermediate Similarity	NPC79332
0.7826	Intermediate Similarity	NPC476024
0.7823	Intermediate Similarity	NPC53884
0.7823	Intermediate Similarity	NPC258671
0.7823	Intermediate Similarity	NPC469683
0.7815	Intermediate Similarity	NPC246566
0.7815	Intermediate Similarity	NPC95498
0.7812	Intermediate Similarity	NPC139946
0.781	Intermediate Similarity	NPC61181
0.7808	Intermediate Similarity	NPC186296
0.7808	Intermediate Similarity	NPC478250
0.7803	Intermediate Similarity	NPC273282

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC327204 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	198
0.1-0.2	717
0.2-0.3	1433
0.3-0.4	2414
0.4-0.5	2242
0.5-0.6	1439
0.6-0.7	633
0.7-0.8	83
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8217	Intermediate Similarity	NPD9545	Approved
0.8182	Intermediate Similarity	NPD6190	Approved
0.7862	Intermediate Similarity	NPD4628	Phase 3
0.7792	Intermediate Similarity	NPD7075	Discontinued
0.7763	Intermediate Similarity	NPD6801	Discontinued
0.7714	Intermediate Similarity	NPD6798	Discontinued
0.7703	Intermediate Similarity	NPD6799	Approved
0.7676	Intermediate Similarity	NPD6355	Discontinued
0.7671	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7597	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7589	Intermediate Similarity	NPD3764	Approved
0.7552	Intermediate Similarity	NPD230	Phase 1
0.7535	Intermediate Similarity	NPD6233	Phase 2
0.7535	Intermediate Similarity	NPD4062	Phase 3
0.7519	Intermediate Similarity	NPD2067	Discontinued
0.7516	Intermediate Similarity	NPD6599	Discontinued
0.75	Intermediate Similarity	NPD9265	Clinical (unspecified phase)
0.7465	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.745	Intermediate Similarity	NPD3887	Approved
0.7434	Intermediate Similarity	NPD5403	Approved
0.7403	Intermediate Similarity	NPD4380	Phase 2
0.7383	Intermediate Similarity	NPD8166	Discontinued
0.7368	Intermediate Similarity	NPD690	Clinical (unspecified phase)
0.7361	Intermediate Similarity	NPD7966	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7343	Intermediate Similarity	NPD3268	Approved
0.7333	Intermediate Similarity	NPD2354	Approved
0.7325	Intermediate Similarity	NPD3817	Phase 2
0.731	Intermediate Similarity	NPD4340	Discontinued
0.7303	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD5401	Approved
0.7297	Intermediate Similarity	NPD7266	Discontinued
0.7279	Intermediate Similarity	NPD7033	Discontinued
0.7279	Intermediate Similarity	NPD1510	Phase 2
0.7278	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD3882	Suspended
0.7266	Intermediate Similarity	NPD1608	Approved
0.7248	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD1549	Phase 2
0.7244	Intermediate Similarity	NPD7411	Suspended
0.7241	Intermediate Similarity	NPD1240	Approved
0.7241	Intermediate Similarity	NPD4060	Phase 1
0.7239	Intermediate Similarity	NPD2629	Approved
0.7234	Intermediate Similarity	NPD2797	Approved
0.7233	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7231	Intermediate Similarity	NPD1358	Approved
0.7215	Intermediate Similarity	NPD5402	Approved
0.7183	Intermediate Similarity	NPD5647	Approved
0.7181	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7181	Intermediate Similarity	NPD2353	Approved
0.7181	Intermediate Similarity	NPD2355	Clinical (unspecified phase)
0.7181	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7164	Intermediate Similarity	NPD1241	Discontinued
0.7162	Intermediate Similarity	NPD2799	Discontinued
0.716	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7154	Intermediate Similarity	NPD3134	Approved
0.7152	Intermediate Similarity	NPD3750	Approved
0.7152	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1607	Approved
0.7133	Intermediate Similarity	NPD4534	Discontinued
0.7133	Intermediate Similarity	NPD5958	Discontinued
0.7132	Intermediate Similarity	NPD9493	Approved
0.7115	Intermediate Similarity	NPD7458	Discontinued
0.7114	Intermediate Similarity	NPD2796	Approved
0.7095	Intermediate Similarity	NPD7097	Phase 1
0.7083	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7078	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7071	Intermediate Similarity	NPD422	Phase 1
0.7066	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD6652	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD6663	Approved
0.705	Intermediate Similarity	NPD17	Approved
0.7044	Intermediate Similarity	NPD7819	Suspended
0.7034	Intermediate Similarity	NPD7095	Approved
0.7029	Intermediate Similarity	NPD1894	Discontinued
0.7025	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7024	Intermediate Similarity	NPD7685	Pre-registration
0.7021	Intermediate Similarity	NPD3972	Approved
0.7014	Intermediate Similarity	NPD9494	Approved
0.7014	Intermediate Similarity	NPD5736	Approved
0.7	Intermediate Similarity	NPD2935	Discontinued
0.7	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD5909	Discontinued
0.7	Intermediate Similarity	NPD3847	Discontinued
0.6993	Remote Similarity	NPD3267	Approved
0.6993	Remote Similarity	NPD987	Approved
0.6993	Remote Similarity	NPD3266	Approved
0.6988	Remote Similarity	NPD3818	Discontinued
0.6987	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6981	Remote Similarity	NPD1934	Approved
0.6978	Remote Similarity	NPD4196	Clinical (unspecified phase)
0.6972	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.697	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.697	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.697	Remote Similarity	NPD6166	Phase 2
0.6964	Remote Similarity	NPD6797	Phase 2
0.6959	Remote Similarity	NPD5124	Phase 1
0.6959	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.695	Remote Similarity	NPD1535	Discovery
0.6947	Remote Similarity	NPD5048	Discontinued
0.6944	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.694	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD2801	Approved
0.6937	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6934	Remote Similarity	NPD4198	Discontinued
0.6928	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD4110	Phase 3
0.6928	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD7473	Discontinued
0.6923	Remote Similarity	NPD6647	Phase 2
0.6923	Remote Similarity	NPD7251	Discontinued
0.6923	Remote Similarity	NPD3225	Approved
0.6923	Remote Similarity	NPD5049	Phase 3
0.6919	Remote Similarity	NPD8150	Discontinued
0.6909	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD1481	Phase 2
0.6901	Remote Similarity	NPD9269	Phase 2
0.6899	Remote Similarity	NPD3455	Phase 2
0.6892	Remote Similarity	NPD943	Approved
0.6887	Remote Similarity	NPD2438	Suspended
0.6882	Remote Similarity	NPD7808	Phase 3
0.6875	Remote Similarity	NPD37	Approved
0.6875	Remote Similarity	NPD9495	Approved
0.6871	Remote Similarity	NPD2313	Discontinued
0.6871	Remote Similarity	NPD919	Approved
0.6871	Remote Similarity	NPD6234	Discontinued
0.687	Remote Similarity	NPD1237	Approved
0.6867	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD4978	Clinical (unspecified phase)
0.6859	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6859	Remote Similarity	NPD3688	Clinical (unspecified phase)
0.6859	Remote Similarity	NPD3146	Approved
0.6859	Remote Similarity	NPD2533	Approved
0.6859	Remote Similarity	NPD2534	Approved
0.6859	Remote Similarity	NPD2532	Approved
0.6857	Remote Similarity	NPD9268	Approved
0.6857	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6852	Remote Similarity	NPD4967	Phase 2
0.6852	Remote Similarity	NPD4966	Approved
0.6852	Remote Similarity	NPD4965	Approved
0.685	Remote Similarity	NPD2860	Approved
0.685	Remote Similarity	NPD2859	Approved
0.6849	Remote Similarity	NPD6832	Phase 2
0.6848	Remote Similarity	NPD6232	Discontinued
0.6842	Remote Similarity	NPD6002	Phase 3
0.6842	Remote Similarity	NPD6005	Phase 3
0.6842	Remote Similarity	NPD2344	Approved
0.6842	Remote Similarity	NPD5763	Approved
0.6842	Remote Similarity	NPD5762	Approved
0.6842	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD6004	Phase 3
0.6842	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6838	Remote Similarity	NPD7843	Approved
0.6828	Remote Similarity	NPD2798	Approved
0.6822	Remote Similarity	NPD3020	Approved
0.6821	Remote Similarity	NPD3748	Approved
0.6821	Remote Similarity	NPD8434	Phase 2
0.6815	Remote Similarity	NPD1512	Approved
0.6813	Remote Similarity	NPD6386	Approved
0.6813	Remote Similarity	NPD6385	Approved
0.6812	Remote Similarity	NPD256	Approved
0.6812	Remote Similarity	NPD255	Approved
0.6809	Remote Similarity	NPD1778	Approved
0.6809	Remote Similarity	NPD5306	Approved
0.6809	Remote Similarity	NPD3019	Approved
0.6809	Remote Similarity	NPD2932	Approved
0.6809	Remote Similarity	NPD5305	Approved
0.6806	Remote Similarity	NPD1283	Approved
0.68	Remote Similarity	NPD6651	Approved
0.6798	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6792	Remote Similarity	NPD3226	Approved
0.6791	Remote Similarity	NPD2182	Approved
0.6791	Remote Similarity	NPD2684	Approved
0.6788	Remote Similarity	NPD8127	Discontinued
0.6786	Remote Similarity	NPD3751	Discontinued
0.6783	Remote Similarity	NPD9717	Approved
0.6779	Remote Similarity	NPD826	Approved
0.6779	Remote Similarity	NPD825	Approved
0.6776	Remote Similarity	NPD1551	Phase 2
0.6772	Remote Similarity	NPD2933	Approved
0.6772	Remote Similarity	NPD920	Approved
0.6772	Remote Similarity	NPD2934	Approved
0.6765	Remote Similarity	NPD5953	Discontinued
0.6759	Remote Similarity	NPD1203	Approved
0.6757	Remote Similarity	NPD1296	Phase 2
0.6753	Remote Similarity	NPD1652	Phase 2
0.6752	Remote Similarity	NPD3536	Discontinued
0.6748	Remote Similarity	NPD7768	Phase 2
0.6746	Remote Similarity	NPD7054	Approved
0.6746	Remote Similarity	NPD5844	Phase 1
0.6738	Remote Similarity	NPD5585	Approved
0.6735	Remote Similarity	NPD2614	Approved
0.6732	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6731	Remote Similarity	NPD7236	Approved
0.6728	Remote Similarity	NPD7972	Discontinued
0.6715	Remote Similarity	NPD5535	Approved
0.6714	Remote Similarity	NPD5536	Phase 2
0.6713	Remote Similarity	NPD4807	Approved
0.6713	Remote Similarity	NPD4806	Approved

Structure

CID327204 OpenBabel06191716192D 31 33 0 0 1 0 0 0 0 0999 V2000 -3.0981 2.3660 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 1.7321 1.0000 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5622 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5622 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 3.3660 0.0000 C 0 0 3 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 -5.6962 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 3.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 2 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 -4.8301 3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 -2.1340 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 -5.6962 3.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 4.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 3.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 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 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 15 2 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 16 1 0 0 0 0 11 21 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 22 1 0 0 0 0 13 29 1 0 0 0 0 14 24 2 0 0 0 0 14 30 1 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 1 0 0 0 18 23 1 6 0 0 0 19 23 1 1 0 0 0 19 31 1 0 0 0 0 20 26 2 0 0 0 0 20 31 1 0 0 0 0 21 27 2 0 0 0 0 21 29 1 0 0 0 0 22 28 2 0 0 0 0 23 30 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	44178664
ChEMBL	CHEMBL1085179
ZINC

Physicochemical Properties

Molecular Weight:	428.15
ALogP:	-0.6047
MLogP:	3.11
XLogP:	2.821
# Rotatable Bonds:	13
Polar Surface Area:	116.2
# H-Bond Aceptor:	7
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	31

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