NPASS Natural Product

Natural Product: NPC108553

Natural Product ID:	NPC108553
Common Name:	Cimicifugic Acid K
IUPAC Name:	(2R,3S)-2-hydroxy-2-[(4-hydroxyphenyl)methyl]-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid
Synonyms:	Cimicifugic Acid K
Molecular Formula:	C20H18O9
Standard InCHIKey:	BNBCNSZOUCPLOA-HHSWOIGYSA-N
Standard InCHI:	InChI=1S/C20H18O9/c21-14-6-1-12(2-7-14)5-10-16(23)29-17(18(24)25)20(28,19(26)27)11-13-3-8-15(22)9-4-13/h1-10,17,21-22,28H,11H2,(H,24,25)(H,26,27)/b10-5+/t17-,20-/m1/s1
Canonical SMILES:	Oc1ccc(cc1)/C=C/C(=O)O[C@@H]([C@@](C(=O)O)(Cc1ccc(cc1)O)O)C(=O)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
NPO30451	Cimicifuga simplex	NA	NA	NA	Aerial parts			PMID[20184336]
NPO33345	cimicifuga japonica	Species	Ranunculaceae	Eukaryota	Aerial parts			PMID[20184336]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT42	Individual Protein	Hyaluronidase-1	Homo sapiens	IC50	=	255000	nM	18474575

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 NPC108553 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	207
0.1-0.2	836
0.2-0.3	1794
0.3-0.4	4219
0.4-0.5	7405
0.5-0.6	4872
0.6-0.7	7159
0.7-0.8	4223
0.8-0.85	119
0.85-0.9	44
0.9-0.95	9
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9538	High Similarity	NPC67349
0.9538	High Similarity	NPC279676
0.9394	High Similarity	NPC179505
0.9394	High Similarity	NPC156709
0.9118	High Similarity	NPC304956
0.9051	High Similarity	NPC53884
0.9051	High Similarity	NPC258671
0.9	High Similarity	NPC329344
0.9	High Similarity	NPC217052
0.9	High Similarity	NPC237506
0.9	High Similarity	NPC32626
0.8921	High Similarity	NPC299090
0.8921	High Similarity	NPC229264
0.8921	High Similarity	NPC283081
0.8921	High Similarity	NPC221383
0.8921	High Similarity	NPC143892
0.8898	High Similarity	NPC14141
0.8779	High Similarity	NPC214246
0.875	High Similarity	NPC283560
0.875	High Similarity	NPC24295
0.8731	High Similarity	NPC68517
0.8722	High Similarity	NPC5419
0.8722	High Similarity	NPC25581
0.8722	High Similarity	NPC18074
0.8722	High Similarity	NPC61
0.872	High Similarity	NPC104514
0.8702	High Similarity	NPC217431
0.8667	High Similarity	NPC70680
0.8667	High Similarity	NPC233350
0.8667	High Similarity	NPC182217
0.8657	High Similarity	NPC155209
0.8657	High Similarity	NPC168799
0.8647	High Similarity	NPC198388
0.8615	High Similarity	NPC132921
0.8611	High Similarity	NPC95498
0.8611	High Similarity	NPC246566
0.8601	High Similarity	NPC32197
0.8593	High Similarity	NPC106406
0.8592	High Similarity	NPC471076
0.8592	High Similarity	NPC192568
0.8571	High Similarity	NPC32
0.8571	High Similarity	NPC122491
0.8571	High Similarity	NPC474692
0.855	High Similarity	NPC168653
0.855	High Similarity	NPC251407
0.855	High Similarity	NPC475695
0.8548	High Similarity	NPC221870
0.8527	High Similarity	NPC469927
0.8521	High Similarity	NPC322660
0.8519	High Similarity	NPC202743
0.85	High Similarity	NPC220664
0.85	High Similarity	NPC303090
0.85	High Similarity	NPC284948
0.85	High Similarity	NPC37331
0.85	High Similarity	NPC319628
0.8478	Intermediate Similarity	NPC278068
0.8478	Intermediate Similarity	NPC152942
0.8478	Intermediate Similarity	NPC219428
0.8478	Intermediate Similarity	NPC142703
0.8478	Intermediate Similarity	NPC302857
0.8478	Intermediate Similarity	NPC37250
0.8462	Intermediate Similarity	NPC236981
0.8444	Intermediate Similarity	NPC323379
0.8444	Intermediate Similarity	NPC327204
0.8444	Intermediate Similarity	NPC173034
0.8429	Intermediate Similarity	NPC35702
0.8429	Intermediate Similarity	NPC477335
0.8429	Intermediate Similarity	NPC297517
0.8429	Intermediate Similarity	NPC471027
0.8429	Intermediate Similarity	NPC206095
0.8429	Intermediate Similarity	NPC13818
0.8429	Intermediate Similarity	NPC224389
0.8417	Intermediate Similarity	NPC476820
0.8417	Intermediate Similarity	NPC26241
0.8417	Intermediate Similarity	NPC303683
0.8417	Intermediate Similarity	NPC295492
0.8417	Intermediate Similarity	NPC256162
0.8417	Intermediate Similarity	NPC474875
0.8417	Intermediate Similarity	NPC274891
0.8417	Intermediate Similarity	NPC59775
0.8417	Intermediate Similarity	NPC205751
0.8417	Intermediate Similarity	NPC476819
0.8382	Intermediate Similarity	NPC477281
0.8382	Intermediate Similarity	NPC477280
0.8382	Intermediate Similarity	NPC19719
0.8369	Intermediate Similarity	NPC472016
0.8369	Intermediate Similarity	NPC43158
0.8369	Intermediate Similarity	NPC192831
0.8369	Intermediate Similarity	NPC277315
0.8369	Intermediate Similarity	NPC258469
0.8367	Intermediate Similarity	NPC477299
0.8333	Intermediate Similarity	NPC23402
0.8322	Intermediate Similarity	NPC40920
0.8322	Intermediate Similarity	NPC223335
0.831	Intermediate Similarity	NPC183824
0.8286	Intermediate Similarity	NPC288452
0.8286	Intermediate Similarity	NPC289690
0.8281	Intermediate Similarity	NPC311091
0.8281	Intermediate Similarity	NPC471033
0.8268	Intermediate Similarity	NPC128249
0.8267	Intermediate Similarity	NPC469654
0.8258	Intermediate Similarity	NPC231767
0.8254	Intermediate Similarity	NPC285350
0.8252	Intermediate Similarity	NPC477333
0.8248	Intermediate Similarity	NPC471749
0.824	Intermediate Similarity	NPC48525
0.8239	Intermediate Similarity	NPC285550
0.8235	Intermediate Similarity	NPC318799
0.8227	Intermediate Similarity	NPC477279
0.8227	Intermediate Similarity	NPC38473
0.8226	Intermediate Similarity	NPC183700
0.8219	Intermediate Similarity	NPC221091
0.8219	Intermediate Similarity	NPC259576
0.8212	Intermediate Similarity	NPC44507
0.8201	Intermediate Similarity	NPC471345
0.8188	Intermediate Similarity	NPC474895
0.8169	Intermediate Similarity	NPC477277
0.8169	Intermediate Similarity	NPC477278
0.8163	Intermediate Similarity	NPC300329
0.8148	Intermediate Similarity	NPC158673
0.8148	Intermediate Similarity	NPC469930
0.8143	Intermediate Similarity	NPC308976
0.8134	Intermediate Similarity	NPC147192
0.8134	Intermediate Similarity	NPC118584
0.812	Intermediate Similarity	NPC288945
0.8116	Intermediate Similarity	NPC215484
0.8106	Intermediate Similarity	NPC86900
0.8106	Intermediate Similarity	NPC68167
0.8102	Intermediate Similarity	NPC476407
0.8102	Intermediate Similarity	NPC281798
0.8099	Intermediate Similarity	NPC9218
0.8095	Intermediate Similarity	NPC280753
0.8095	Intermediate Similarity	NPC44378
0.8092	Intermediate Similarity	NPC470848
0.8092	Intermediate Similarity	NPC470849
0.8085	Intermediate Similarity	NPC284409
0.8082	Intermediate Similarity	NPC28776
0.8082	Intermediate Similarity	NPC473138
0.8082	Intermediate Similarity	NPC1580
0.8077	Intermediate Similarity	NPC263386
0.8077	Intermediate Similarity	NPC141791
0.8074	Intermediate Similarity	NPC288416
0.8071	Intermediate Similarity	NPC90431
0.8071	Intermediate Similarity	NPC255428
0.8069	Intermediate Similarity	NPC98356
0.806	Intermediate Similarity	NPC79608
0.806	Intermediate Similarity	NPC137416
0.806	Intermediate Similarity	NPC67951
0.806	Intermediate Similarity	NPC127975
0.8056	Intermediate Similarity	NPC160378
0.8054	Intermediate Similarity	NPC475595
0.8054	Intermediate Similarity	NPC473544
0.8054	Intermediate Similarity	NPC475162
0.8054	Intermediate Similarity	NPC266084
0.8054	Intermediate Similarity	NPC83663
0.8054	Intermediate Similarity	NPC475216
0.8054	Intermediate Similarity	NPC475145
0.8045	Intermediate Similarity	NPC285345
0.8042	Intermediate Similarity	NPC148080
0.8042	Intermediate Similarity	NPC469623
0.8041	Intermediate Similarity	NPC477334
0.8029	Intermediate Similarity	NPC17968
0.8029	Intermediate Similarity	NPC470122
0.8029	Intermediate Similarity	NPC469705
0.8028	Intermediate Similarity	NPC471875
0.8027	Intermediate Similarity	NPC94781
0.8027	Intermediate Similarity	NPC42464
0.8016	Intermediate Similarity	NPC177576
0.8	Intermediate Similarity	NPC160882
0.8	Intermediate Similarity	NPC326187
0.8	Intermediate Similarity	NPC475528
0.8	Intermediate Similarity	NPC113295
0.8	Intermediate Similarity	NPC210330
0.8	Intermediate Similarity	NPC311742
0.7986	Intermediate Similarity	NPC478250
0.7986	Intermediate Similarity	NPC472591
0.7986	Intermediate Similarity	NPC164172
0.7986	Intermediate Similarity	NPC475468
0.7984	Intermediate Similarity	NPC260952
0.7973	Intermediate Similarity	NPC306343
0.7973	Intermediate Similarity	NPC120171
0.7971	Intermediate Similarity	NPC478255
0.797	Intermediate Similarity	NPC327070
0.797	Intermediate Similarity	NPC139171
0.7959	Intermediate Similarity	NPC43123
0.7955	Intermediate Similarity	NPC98305
0.7945	Intermediate Similarity	NPC474268
0.7945	Intermediate Similarity	NPC143246
0.7945	Intermediate Similarity	NPC475539
0.7945	Intermediate Similarity	NPC119773
0.7943	Intermediate Similarity	NPC71638
0.7943	Intermediate Similarity	NPC64230
0.7939	Intermediate Similarity	NPC70084
0.7937	Intermediate Similarity	NPC321252
0.7937	Intermediate Similarity	NPC63345
0.7937	Intermediate Similarity	NPC252544
0.7933	Intermediate Similarity	NPC87403
0.7933	Intermediate Similarity	NPC44730
0.7931	Intermediate Similarity	NPC50221
0.7931	Intermediate Similarity	NPC470130

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC108553 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	215
0.1-0.2	698
0.2-0.3	1380
0.3-0.4	2388
0.4-0.5	2272
0.5-0.6	1456
0.6-0.7	628
0.7-0.8	121
0.8-0.85	2
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.85	High Similarity	NPD6190	Approved
0.8102	Intermediate Similarity	NPD6233	Phase 2
0.8029	Intermediate Similarity	NPD6798	Discontinued
0.7986	Intermediate Similarity	NPD6355	Discontinued
0.7843	Intermediate Similarity	NPD7075	Discontinued
0.7842	Intermediate Similarity	NPD4062	Phase 3
0.777	Intermediate Similarity	NPD3764	Approved
0.7762	Intermediate Similarity	NPD2935	Discontinued
0.7671	Intermediate Similarity	NPD4628	Phase 3
0.7647	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7635	Intermediate Similarity	NPD6799	Approved
0.76	Intermediate Similarity	NPD5403	Approved
0.7597	Intermediate Similarity	NPD5402	Approved
0.7586	Intermediate Similarity	NPD7266	Discontinued
0.7582	Intermediate Similarity	NPD6801	Discontinued
0.7578	Intermediate Similarity	NPD2067	Discontinued
0.7571	Intermediate Similarity	NPD7095	Approved
0.7566	Intermediate Similarity	NPD4380	Phase 2
0.7535	Intermediate Similarity	NPD7966	Clinical (unspecified phase)
0.7535	Intermediate Similarity	NPD4060	Phase 1
0.7534	Intermediate Similarity	NPD5958	Discontinued
0.7534	Intermediate Similarity	NPD4534	Discontinued
0.7467	Intermediate Similarity	NPD5401	Approved
0.7463	Intermediate Similarity	NPD9545	Approved
0.7451	Intermediate Similarity	NPD6599	Discontinued
0.7448	Intermediate Similarity	NPD2799	Discontinued
0.7444	Intermediate Similarity	NPD9493	Approved
0.7436	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7432	Intermediate Similarity	NPD8166	Discontinued
0.7424	Intermediate Similarity	NPD690	Clinical (unspecified phase)
0.7424	Intermediate Similarity	NPD2629	Approved
0.741	Intermediate Similarity	NPD1164	Approved
0.741	Intermediate Similarity	NPD1203	Approved
0.7394	Intermediate Similarity	NPD2313	Discontinued
0.7389	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7383	Intermediate Similarity	NPD3887	Approved
0.7383	Intermediate Similarity	NPD2354	Approved
0.7379	Intermediate Similarity	NPD7097	Phase 1
0.7376	Intermediate Similarity	NPD6832	Phase 2
0.7372	Intermediate Similarity	NPD3817	Phase 2
0.7372	Intermediate Similarity	NPD1535	Discovery
0.7368	Intermediate Similarity	NPD4198	Discontinued
0.7361	Intermediate Similarity	NPD230	Phase 1
0.7333	Intermediate Similarity	NPD1894	Discontinued
0.7325	Intermediate Similarity	NPD3882	Suspended
0.7319	Intermediate Similarity	NPD1481	Phase 2
0.7286	Intermediate Similarity	NPD2797	Approved
0.7273	Intermediate Similarity	NPD3455	Phase 2
0.7266	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD4340	Discontinued
0.7237	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7234	Intermediate Similarity	NPD5647	Approved
0.7229	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7211	Intermediate Similarity	NPD1510	Phase 2
0.7211	Intermediate Similarity	NPD7033	Discontinued
0.72	Intermediate Similarity	NPD3400	Discontinued
0.7195	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7193	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD5049	Phase 3
0.7181	Intermediate Similarity	NPD1549	Phase 2
0.7174	Intermediate Similarity	NPD3847	Discontinued
0.7172	Intermediate Similarity	NPD943	Approved
0.7162	Intermediate Similarity	NPD2438	Suspended
0.7162	Intermediate Similarity	NPD1551	Phase 2
0.7154	Intermediate Similarity	NPD1358	Approved
0.7153	Intermediate Similarity	NPD3268	Approved
0.7153	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD1934	Approved
0.7134	Intermediate Similarity	NPD3751	Discontinued
0.7134	Intermediate Similarity	NPD3818	Discontinued
0.7133	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD447	Suspended
0.7117	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7117	Intermediate Similarity	NPD6166	Phase 2
0.7117	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD2344	Approved
0.7114	Intermediate Similarity	NPD2353	Approved
0.7114	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD2355	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7103	Intermediate Similarity	NPD6663	Approved
0.7101	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD6232	Discontinued
0.7099	Intermediate Similarity	NPD74	Approved
0.7099	Intermediate Similarity	NPD9266	Approved
0.7095	Intermediate Similarity	NPD4308	Phase 3
0.7089	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD3750	Approved
0.7071	Intermediate Similarity	NPD9717	Approved
0.707	Intermediate Similarity	NPD7411	Suspended
0.7067	Intermediate Similarity	NPD2424	Discontinued
0.7063	Intermediate Similarity	NPD9495	Approved
0.7063	Intermediate Similarity	NPD5736	Approved
0.7059	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD8434	Phase 2
0.7059	Intermediate Similarity	NPD8150	Discontinued
0.7055	Intermediate Similarity	NPD1240	Approved
0.7054	Intermediate Similarity	NPD1237	Approved
0.705	Intermediate Similarity	NPD4135	Approved
0.705	Intermediate Similarity	NPD4106	Approved
0.705	Intermediate Similarity	NPD4136	Approved
0.7047	Intermediate Similarity	NPD1501	Clinical (unspecified phase)
0.7047	Intermediate Similarity	NPD5406	Approved
0.7047	Intermediate Similarity	NPD5404	Approved
0.7047	Intermediate Similarity	NPD5405	Approved
0.7047	Intermediate Similarity	NPD5408	Approved
0.7047	Intermediate Similarity	NPD6032	Approved
0.7042	Intermediate Similarity	NPD1470	Approved
0.704	Intermediate Similarity	NPD2859	Approved
0.704	Intermediate Similarity	NPD2860	Approved
0.7023	Intermediate Similarity	NPD9264	Approved
0.7023	Intermediate Similarity	NPD9267	Approved
0.7023	Intermediate Similarity	NPD9265	Clinical (unspecified phase)
0.7023	Intermediate Similarity	NPD9263	Approved
0.7019	Intermediate Similarity	NPD6234	Discontinued
0.7008	Intermediate Similarity	NPD3020	Approved
0.7007	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD6797	Phase 2
0.7	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD7768	Phase 2
0.7	Intermediate Similarity	NPD2346	Discontinued
0.7	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD7440	Discontinued
0.6993	Remote Similarity	NPD2798	Approved
0.6981	Remote Similarity	NPD8455	Phase 2
0.6981	Remote Similarity	NPD7972	Discontinued
0.6981	Remote Similarity	NPD7819	Suspended
0.6981	Remote Similarity	NPD2801	Approved
0.6978	Remote Similarity	NPD5306	Approved
0.6978	Remote Similarity	NPD5305	Approved
0.6974	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6974	Remote Similarity	NPD4110	Phase 3
0.6972	Remote Similarity	NPD1283	Approved
0.697	Remote Similarity	NPD2182	Approved
0.697	Remote Similarity	NPD7473	Discontinued
0.6968	Remote Similarity	NPD1512	Approved
0.6966	Remote Similarity	NPD3027	Phase 3
0.6966	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6966	Remote Similarity	NPD2598	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD6559	Discontinued
0.6964	Remote Similarity	NPD7251	Discontinued
0.6963	Remote Similarity	NPD1241	Discontinued
0.696	Remote Similarity	NPD2933	Approved
0.696	Remote Similarity	NPD2934	Approved
0.6959	Remote Similarity	NPD1607	Approved
0.6959	Remote Similarity	NPD6653	Approved
0.695	Remote Similarity	NPD9269	Phase 2
0.6947	Remote Similarity	NPD3134	Approved
0.6944	Remote Similarity	NPD9494	Approved
0.6943	Remote Similarity	NPD3226	Approved
0.6943	Remote Similarity	NPD7458	Discontinued
0.694	Remote Similarity	NPD969	Suspended
0.6939	Remote Similarity	NPD825	Approved
0.6939	Remote Similarity	NPD826	Approved
0.6939	Remote Similarity	NPD2979	Phase 3
0.6934	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD2796	Approved
0.6928	Remote Similarity	NPD2309	Approved
0.6923	Remote Similarity	NPD7808	Phase 3
0.6923	Remote Similarity	NPD5909	Discontinued
0.6923	Remote Similarity	NPD987	Approved
0.6918	Remote Similarity	NPD37	Approved
0.6917	Remote Similarity	NPD3022	Approved
0.6917	Remote Similarity	NPD3021	Approved
0.6906	Remote Similarity	NPD4102	Approved
0.6906	Remote Similarity	NPD4105	Approved
0.6903	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD2614	Approved
0.6894	Remote Similarity	NPD4965	Approved
0.6894	Remote Similarity	NPD4967	Phase 2
0.6894	Remote Similarity	NPD4966	Approved
0.6892	Remote Similarity	NPD1933	Approved
0.689	Remote Similarity	NPD3787	Discontinued
0.6889	Remote Similarity	NPD7843	Approved
0.6889	Remote Similarity	NPD5535	Approved
0.6884	Remote Similarity	NPD5536	Phase 2
0.6882	Remote Similarity	NPD8312	Approved
0.6882	Remote Similarity	NPD8313	Approved
0.6879	Remote Similarity	NPD4806	Approved
0.6879	Remote Similarity	NPD4807	Approved
0.6875	Remote Similarity	NPD1238	Approved
0.6875	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD520	Approved
0.687	Remote Similarity	NPD5048	Discontinued
0.6867	Remote Similarity	NPD651	Clinical (unspecified phase)
0.6866	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6864	Remote Similarity	NPD7685	Pre-registration
0.6863	Remote Similarity	NPD7003	Approved
0.6861	Remote Similarity	NPD7157	Approved
0.6859	Remote Similarity	NPD6273	Approved
0.6853	Remote Similarity	NPD1876	Approved
0.6853	Remote Similarity	NPD3225	Approved
0.6852	Remote Similarity	NPD3749	Approved
0.6845	Remote Similarity	NPD7074	Phase 3
0.6842	Remote Similarity	NPD2897	Discontinued
0.6842	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD2684	Approved
0.6839	Remote Similarity	NPD1511	Approved

Structure

NPC108553 OpenBabel07101718182D 29 30 0 0 1 0 0 0 0 0999 V2000 -9.0292 -3.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0292 -1.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 -1.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5775 -2.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9969 -3.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9969 -1.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0937 -3.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3524 -1.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5453 -2.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 -0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4808 -2.2897 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 -6.1259 -3.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6743 -2.2897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1904 -3.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7066 -0.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1904 -1.4516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4485 -2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 0.4839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6421 -3.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6743 -3.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2227 -3.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7388 -0.6135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1904 0.2246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0285 -0.9677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6421 -2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 2 0 0 0 0 2 7 2 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 3 13 2 0 0 0 0 4 9 2 0 0 0 0 4 13 1 0 0 0 0 5 10 2 0 0 0 0 5 12 1 0 0 0 0 6 14 2 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 16 29 1 0 0 0 0 17 18 1 1 0 0 0 17 20 1 0 0 0 0 17 29 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 26 2 0 0 0 0 19 27 1 0 0 0 0 20 28 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	46210731
ChEMBL	CHEMBL1096631
ZINC

Physicochemical Properties

Molecular Weight:	402.10
ALogP:	-1.7113
MLogP:	2.67
XLogP:	1.825
# Rotatable Bonds:	14
Polar Surface Area:	161.59
# H-Bond Aceptor:	7
# H-Bond Donor:	5
# Rings:	2
# Heavy Atoms:	29

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