NPASS Natural Product

Natural Product: NPC95485

Natural Product ID:	NPC95485
Common Name:	(7'r,8R,8's)-3',4,4',5-Tetramethoxy-2,7'-Cyclolignan-7-One
IUPAC Name:	(2R,3S,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one
Synonyms:
Molecular Formula:	C22H26O5
Standard InCHIKey:	UCHGPGXURWMCBZ-SQHYZVFZSA-N
Standard InCHI:	InChI=1S/C22H26O5/c1-12-13(2)22(23)16-11-20(27-6)19(26-5)10-15(16)21(12)14-7-8-17(24-3)18(9-14)25-4/h7-13,21H,1-6H3/t12-,13-,21-/m1/s1
Canonical SMILES:	COc1cc(ccc1OC)[C@H]1[C@H](C)[C@@H](C)C(=O)c2c1cc(OC)c(c2)OC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO12054	Holostylis reniformis	Species	Aristolochiaceae	Eukaryota	PMID[17438049]
NPO12054	Holostylis reniformis	Species	Aristolochiaceae	Eukaryota	TCMID*
NPO15506	Aristolochia sp.	Species	Aristolochiaceae	Eukaryota	TCMID*

Biological Activity

Activity Type	# Activity
IC50	1
Others	1

Activity Type	# Activity
Organism	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	200	nM	17438049
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC90	=	3000	nM	17438049

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 NPC95485 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	293
0.1-0.2	1253
0.2-0.3	2154
0.3-0.4	5503
0.4-0.5	7593
0.5-0.6	2412
0.6-0.7	6112
0.7-0.8	5243
0.8-0.85	263
0.85-0.9	47
0.9-0.95	14
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC88065
1.0	High Similarity	NPC89504
0.9481	High Similarity	NPC229218
0.9481	High Similarity	NPC192597
0.9481	High Similarity	NPC169214
0.9481	High Similarity	NPC176030
0.9481	High Similarity	NPC137920
0.9481	High Similarity	NPC125134
0.9481	High Similarity	NPC141817
0.9481	High Similarity	NPC86455
0.9403	High Similarity	NPC223336
0.9147	High Similarity	NPC177925
0.9141	High Similarity	NPC30216
0.9065	High Similarity	NPC472836
0.9062	High Similarity	NPC474691
0.9044	High Similarity	NPC470962
0.8881	High Similarity	NPC183103
0.8865	High Similarity	NPC73416
0.8865	High Similarity	NPC160777
0.8828	High Similarity	NPC225245
0.8806	High Similarity	NPC164295
0.8794	High Similarity	NPC308006
0.8794	High Similarity	NPC229787
0.8794	High Similarity	NPC196941
0.8794	High Similarity	NPC309169
0.8741	High Similarity	NPC52692
0.8741	High Similarity	NPC153453
0.8712	High Similarity	NPC474737
0.8699	High Similarity	NPC164912
0.869	High Similarity	NPC58310
0.869	High Similarity	NPC295977
0.8681	High Similarity	NPC476058
0.8681	High Similarity	NPC472839
0.8667	High Similarity	NPC239134
0.8662	High Similarity	NPC91694
0.8662	High Similarity	NPC300603
0.8643	High Similarity	NPC78987
0.8643	High Similarity	NPC82336
0.8643	High Similarity	NPC28398
0.863	High Similarity	NPC306011
0.863	High Similarity	NPC118427
0.863	High Similarity	NPC472838
0.863	High Similarity	NPC302783
0.863	High Similarity	NPC473201
0.863	High Similarity	NPC474414
0.863	High Similarity	NPC78505
0.863	High Similarity	NPC144283
0.8621	High Similarity	NPC237441
0.8621	High Similarity	NPC300983
0.8593	High Similarity	NPC66905
0.8592	High Similarity	NPC46161
0.8592	High Similarity	NPC239608
0.8592	High Similarity	NPC46880
0.8561	High Similarity	NPC186647
0.8552	High Similarity	NPC127827
0.8552	High Similarity	NPC474306
0.8552	High Similarity	NPC475848
0.8542	High Similarity	NPC39361
0.854	High Similarity	NPC470406
0.8523	High Similarity	NPC213401
0.8516	High Similarity	NPC469954
0.8507	High Similarity	NPC428300
0.8503	High Similarity	NPC118332
0.8493	Intermediate Similarity	NPC474305
0.8493	Intermediate Similarity	NPC37220
0.8493	Intermediate Similarity	NPC261322
0.8483	Intermediate Similarity	NPC474999
0.8483	Intermediate Similarity	NPC58373
0.8472	Intermediate Similarity	NPC30890
0.8462	Intermediate Similarity	NPC50954
0.8451	Intermediate Similarity	NPC84273
0.8446	Intermediate Similarity	NPC312338
0.8446	Intermediate Similarity	NPC149889
0.844	Intermediate Similarity	NPC470407
0.8425	Intermediate Similarity	NPC474556
0.8397	Intermediate Similarity	NPC295317
0.8392	Intermediate Similarity	NPC11314
0.8392	Intermediate Similarity	NPC185607
0.8389	Intermediate Similarity	NPC305710
0.8382	Intermediate Similarity	NPC57552
0.8382	Intermediate Similarity	NPC304622
0.838	Intermediate Similarity	NPC29599
0.8378	Intermediate Similarity	NPC124842
0.8372	Intermediate Similarity	NPC185738
0.837	Intermediate Similarity	NPC286683
0.837	Intermediate Similarity	NPC16651
0.837	Intermediate Similarity	NPC123722
0.837	Intermediate Similarity	NPC276466
0.837	Intermediate Similarity	NPC223807
0.837	Intermediate Similarity	NPC151167
0.837	Intermediate Similarity	NPC32163
0.837	Intermediate Similarity	NPC5018
0.837	Intermediate Similarity	NPC123228
0.8369	Intermediate Similarity	NPC44573
0.8367	Intermediate Similarity	NPC475722
0.8358	Intermediate Similarity	NPC473626
0.8357	Intermediate Similarity	NPC471670
0.8356	Intermediate Similarity	NPC470511
0.8345	Intermediate Similarity	NPC1249
0.8345	Intermediate Similarity	NPC225351
0.8345	Intermediate Similarity	NPC49282
0.8345	Intermediate Similarity	NPC311339
0.8345	Intermediate Similarity	NPC478019
0.8344	Intermediate Similarity	NPC37543
0.8344	Intermediate Similarity	NPC178976
0.8344	Intermediate Similarity	NPC199463
0.8333	Intermediate Similarity	NPC209085
0.8333	Intermediate Similarity	NPC476054
0.8333	Intermediate Similarity	NPC53016
0.8333	Intermediate Similarity	NPC167663
0.8333	Intermediate Similarity	NPC224884
0.8311	Intermediate Similarity	NPC58661
0.8311	Intermediate Similarity	NPC475718
0.8309	Intermediate Similarity	NPC234175
0.8301	Intermediate Similarity	NPC239890
0.8301	Intermediate Similarity	NPC209411
0.8299	Intermediate Similarity	NPC474903
0.8299	Intermediate Similarity	NPC24193
0.8296	Intermediate Similarity	NPC90128
0.8296	Intermediate Similarity	NPC84076
0.8296	Intermediate Similarity	NPC276014
0.8296	Intermediate Similarity	NPC154275
0.8296	Intermediate Similarity	NPC303680
0.8296	Intermediate Similarity	NPC179777
0.8289	Intermediate Similarity	NPC68619
0.8289	Intermediate Similarity	NPC125713
0.8288	Intermediate Similarity	NPC216314
0.8288	Intermediate Similarity	NPC195919
0.8288	Intermediate Similarity	NPC120924
0.8288	Intermediate Similarity	NPC24257
0.8288	Intermediate Similarity	NPC153620
0.8286	Intermediate Similarity	NPC22644
0.8286	Intermediate Similarity	NPC252343
0.8278	Intermediate Similarity	NPC279605
0.8278	Intermediate Similarity	NPC77807
0.8278	Intermediate Similarity	NPC14561
0.8278	Intermediate Similarity	NPC288353
0.8278	Intermediate Similarity	NPC109765
0.8278	Intermediate Similarity	NPC5379
0.8276	Intermediate Similarity	NPC327052
0.8276	Intermediate Similarity	NPC207732
0.8273	Intermediate Similarity	NPC327410
0.8267	Intermediate Similarity	NPC62051
0.8264	Intermediate Similarity	NPC28326
0.8255	Intermediate Similarity	NPC220577
0.8255	Intermediate Similarity	NPC75377
0.8255	Intermediate Similarity	NPC272566
0.8252	Intermediate Similarity	NPC218092
0.8252	Intermediate Similarity	NPC162851
0.8252	Intermediate Similarity	NPC246474
0.8247	Intermediate Similarity	NPC149389
0.8243	Intermediate Similarity	NPC472837
0.8231	Intermediate Similarity	NPC77598
0.8231	Intermediate Similarity	NPC181464
0.8227	Intermediate Similarity	NPC77955
0.8227	Intermediate Similarity	NPC471182
0.8224	Intermediate Similarity	NPC296044
0.8224	Intermediate Similarity	NPC202495
0.8224	Intermediate Similarity	NPC167098
0.8222	Intermediate Similarity	NPC257589
0.8222	Intermediate Similarity	NPC228771
0.8222	Intermediate Similarity	NPC29008
0.8222	Intermediate Similarity	NPC53305
0.8222	Intermediate Similarity	NPC17348
0.8222	Intermediate Similarity	NPC266705
0.8219	Intermediate Similarity	NPC471590
0.8219	Intermediate Similarity	NPC157133
0.8219	Intermediate Similarity	NPC136278
0.8219	Intermediate Similarity	NPC213482
0.8217	Intermediate Similarity	NPC47194
0.8203	Intermediate Similarity	NPC165106
0.8201	Intermediate Similarity	NPC474340
0.8201	Intermediate Similarity	NPC239302
0.8201	Intermediate Similarity	NPC50763
0.82	Intermediate Similarity	NPC137125
0.82	Intermediate Similarity	NPC474993
0.82	Intermediate Similarity	NPC3744
0.8194	Intermediate Similarity	NPC58229
0.8194	Intermediate Similarity	NPC472410
0.8188	Intermediate Similarity	NPC62354
0.8188	Intermediate Similarity	NPC225854
0.8188	Intermediate Similarity	NPC472279
0.8182	Intermediate Similarity	NPC311740
0.8176	Intermediate Similarity	NPC63256
0.8176	Intermediate Similarity	NPC478189
0.8176	Intermediate Similarity	NPC10304
0.817	Intermediate Similarity	NPC104876
0.817	Intermediate Similarity	NPC245891
0.8169	Intermediate Similarity	NPC290601
0.8169	Intermediate Similarity	NPC301341
0.8162	Intermediate Similarity	NPC92207
0.8162	Intermediate Similarity	NPC127937
0.8162	Intermediate Similarity	NPC474264
0.8154	Intermediate Similarity	NPC268317
0.8151	Intermediate Similarity	NPC293201
0.8151	Intermediate Similarity	NPC113089
0.8151	Intermediate Similarity	NPC105213
0.8151	Intermediate Similarity	NPC182842
0.8151	Intermediate Similarity	NPC275278
0.8148	Intermediate Similarity	NPC56332

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC95485 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	314
0.1-0.2	1004
0.2-0.3	1137
0.3-0.4	2366
0.4-0.5	2227
0.5-0.6	1240
0.6-0.7	695
0.7-0.8	166
0.8-0.85	12
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8409	Intermediate Similarity	NPD3972	Approved
0.8372	Intermediate Similarity	NPD5536	Phase 2
0.8284	Intermediate Similarity	NPD1876	Approved
0.8244	Intermediate Similarity	NPD1651	Approved
0.8231	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.8212	Intermediate Similarity	NPD5977	Approved
0.8212	Intermediate Similarity	NPD5978	Approved
0.8203	Intermediate Similarity	NPD5283	Phase 1
0.8089	Intermediate Similarity	NPD7473	Discontinued
0.806	Intermediate Similarity	NPD1281	Approved
0.8013	Intermediate Similarity	NPD6232	Discontinued
0.8	Intermediate Similarity	NPD5494	Approved
0.7971	Intermediate Similarity	NPD9494	Approved
0.7941	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7905	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7883	Intermediate Similarity	NPD1283	Approved
0.7881	Intermediate Similarity	NPD7458	Discontinued
0.7823	Intermediate Similarity	NPD7003	Approved
0.7817	Intermediate Similarity	NPD2979	Phase 3
0.78	Intermediate Similarity	NPD6273	Approved
0.7793	Intermediate Similarity	NPD2438	Suspended
0.7778	Intermediate Similarity	NPD6873	Phase 2
0.777	Intermediate Similarity	NPD2798	Approved
0.7764	Intermediate Similarity	NPD5844	Phase 1
0.7746	Intermediate Similarity	NPD8032	Phase 2
0.774	Intermediate Similarity	NPD1471	Phase 3
0.774	Intermediate Similarity	NPD2346	Discontinued
0.7724	Intermediate Similarity	NPD2799	Discontinued
0.7712	Intermediate Similarity	NPD7028	Phase 2
0.7703	Intermediate Similarity	NPD4628	Phase 3
0.7677	Intermediate Similarity	NPD2801	Approved
0.7662	Intermediate Similarity	NPD6385	Approved
0.7662	Intermediate Similarity	NPD6386	Approved
0.7635	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7613	Intermediate Similarity	NPD1934	Approved
0.7613	Intermediate Similarity	NPD37	Approved
0.7584	Intermediate Similarity	NPD8166	Discontinued
0.758	Intermediate Similarity	NPD3882	Suspended
0.7574	Intermediate Similarity	NPD3025	Approved
0.7574	Intermediate Similarity	NPD3024	Approved
0.7564	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7564	Intermediate Similarity	NPD7819	Suspended
0.7551	Intermediate Similarity	NPD2796	Approved
0.7551	Intermediate Similarity	NPD2531	Phase 2
0.7551	Intermediate Similarity	NPD2935	Discontinued
0.7548	Intermediate Similarity	NPD7109	Clinical (unspecified phase)
0.7548	Intermediate Similarity	NPD7110	Phase 1
0.7532	Intermediate Similarity	NPD3226	Approved
0.7519	Intermediate Similarity	NPD1241	Discontinued
0.7518	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.7518	Intermediate Similarity	NPD17	Approved
0.7517	Intermediate Similarity	NPD1933	Approved
0.7517	Intermediate Similarity	NPD3657	Discovery
0.7516	Intermediate Similarity	NPD3817	Phase 2
0.7516	Intermediate Similarity	NPD3926	Phase 2
0.7516	Intermediate Similarity	NPD6662	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1609	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD6876	Approved
0.7484	Intermediate Similarity	NPD6875	Approved
0.7483	Intermediate Similarity	NPD3748	Approved
0.7468	Intermediate Similarity	NPD4965	Approved
0.7468	Intermediate Similarity	NPD4967	Phase 2
0.7468	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD4966	Approved
0.7467	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7467	Intermediate Similarity	NPD4110	Phase 3
0.7464	Intermediate Similarity	NPD3023	Approved
0.7464	Intermediate Similarity	NPD3026	Approved
0.7448	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7448	Intermediate Similarity	NPD3620	Phase 2
0.7447	Intermediate Similarity	NPD1470	Approved
0.7445	Intermediate Similarity	NPD5691	Approved
0.744	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7431	Intermediate Similarity	NPD5109	Approved
0.7431	Intermediate Similarity	NPD5110	Phase 2
0.7431	Intermediate Similarity	NPD3764	Approved
0.7431	Intermediate Similarity	NPD5111	Phase 2
0.7419	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7417	Intermediate Similarity	NPD3887	Approved
0.7412	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.741	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD5242	Approved
0.7391	Intermediate Similarity	NPD8127	Discontinued
0.7391	Intermediate Similarity	NPD4626	Approved
0.7391	Intermediate Similarity	NPD3019	Approved
0.7383	Intermediate Similarity	NPD2344	Approved
0.7383	Intermediate Similarity	NPD2355	Clinical (unspecified phase)
0.7383	Intermediate Similarity	NPD2353	Approved
0.7375	Intermediate Similarity	NPD6234	Discontinued
0.7365	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD1510	Phase 2
0.7362	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7362	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7362	Intermediate Similarity	NPD6166	Phase 2
0.7357	Intermediate Similarity	NPD1608	Approved
0.7347	Intermediate Similarity	NPD1607	Approved
0.7342	Intermediate Similarity	NPD1465	Phase 2
0.7329	Intermediate Similarity	NPD1240	Approved
0.7324	Intermediate Similarity	NPD3267	Approved
0.7324	Intermediate Similarity	NPD3266	Approved
0.732	Intermediate Similarity	NPD1511	Approved
0.731	Intermediate Similarity	NPD2313	Discontinued
0.7305	Intermediate Similarity	NPD5327	Phase 3
0.7296	Intermediate Similarity	NPD5616	Clinical (unspecified phase)
0.7286	Intermediate Similarity	NPD1201	Approved
0.7284	Intermediate Similarity	NPD1247	Approved
0.7284	Intermediate Similarity	NPD7199	Phase 2
0.7279	Intermediate Similarity	NPD447	Suspended
0.7273	Intermediate Similarity	NPD3818	Discontinued
0.7273	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD919	Approved
0.7266	Intermediate Similarity	NPD2932	Approved
0.7261	Intermediate Similarity	NPD6599	Discontinued
0.7261	Intermediate Similarity	NPD4380	Phase 2
0.7241	Intermediate Similarity	NPD7095	Approved
0.7237	Intermediate Similarity	NPD3750	Approved
0.7233	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD1512	Approved
0.7219	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD3534	Clinical (unspecified phase)
0.7211	Intermediate Similarity	NPD4060	Phase 1
0.7211	Intermediate Similarity	NPD3140	Approved
0.7211	Intermediate Similarity	NPD3142	Approved
0.7211	Intermediate Similarity	NPD943	Approved
0.7211	Intermediate Similarity	NPD4307	Phase 2
0.7208	Intermediate Similarity	NPD6799	Approved
0.7195	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7192	Intermediate Similarity	NPD6798	Discontinued
0.7192	Intermediate Similarity	NPD3268	Approved
0.719	Intermediate Similarity	NPD2354	Approved
0.719	Intermediate Similarity	NPD2309	Approved
0.7188	Intermediate Similarity	NPD5353	Approved
0.7188	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7185	Intermediate Similarity	NPD5535	Approved
0.7183	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD3639	Approved
0.7179	Intermediate Similarity	NPD3640	Phase 3
0.7179	Intermediate Similarity	NPD3641	Approved
0.7178	Intermediate Similarity	NPD6959	Discontinued
0.7172	Intermediate Similarity	NPD6832	Phase 2
0.7163	Intermediate Similarity	NPD3705	Approved
0.7162	Intermediate Similarity	NPD6355	Discontinued
0.7161	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7153	Intermediate Similarity	NPD4624	Approved
0.7152	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD4579	Clinical (unspecified phase)
0.7111	Intermediate Similarity	NPD228	Approved
0.7107	Intermediate Similarity	NPD7411	Suspended
0.7105	Intermediate Similarity	NPD1549	Phase 2
0.7101	Intermediate Similarity	NPD7685	Pre-registration
0.7099	Intermediate Similarity	NPD7075	Discontinued
0.7095	Intermediate Similarity	NPD4140	Approved
0.709	Intermediate Similarity	NPD5451	Approved
0.7089	Intermediate Similarity	NPD2649	Approved
0.7089	Intermediate Similarity	NPD2651	Approved
0.7083	Intermediate Similarity	NPD2797	Approved
0.7083	Intermediate Similarity	NPD7074	Phase 3
0.7078	Intermediate Similarity	NPD6190	Approved
0.7071	Intermediate Similarity	NPD5585	Approved
0.7068	Intermediate Similarity	NPD1358	Approved
0.7066	Intermediate Similarity	NPD7228	Approved
0.7063	Intermediate Similarity	NPD7577	Discontinued
0.7063	Intermediate Similarity	NPD6801	Discontinued
0.7051	Intermediate Similarity	NPD2532	Approved
0.7051	Intermediate Similarity	NPD2534	Approved
0.7051	Intermediate Similarity	NPD2533	Approved
0.7047	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7047	Intermediate Similarity	NPD230	Phase 1
0.7044	Intermediate Similarity	NPD1337	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7027	Intermediate Similarity	NPD6233	Phase 2
0.7024	Intermediate Similarity	NPD7054	Approved
0.702	Intermediate Similarity	NPD4308	Phase 3
0.7007	Intermediate Similarity	NPD3027	Phase 3
0.6994	Remote Similarity	NPD3749	Approved
0.6993	Remote Similarity	NPD2981	Phase 2
0.6993	Remote Similarity	NPD4664	Clinical (unspecified phase)
0.6992	Remote Similarity	NPD3134	Approved
0.6987	Remote Similarity	NPD7390	Discontinued
0.6982	Remote Similarity	NPD7472	Approved
0.6981	Remote Similarity	NPD824	Approved
0.6977	Remote Similarity	NPD6618	Phase 2
0.6974	Remote Similarity	NPD4476	Approved
0.6974	Remote Similarity	NPD5408	Approved
0.6974	Remote Similarity	NPD5404	Approved
0.6974	Remote Similarity	NPD5406	Approved
0.6974	Remote Similarity	NPD4477	Approved
0.6974	Remote Similarity	NPD6100	Approved
0.6974	Remote Similarity	NPD5405	Approved
0.6974	Remote Similarity	NPD6099	Approved
0.6972	Remote Similarity	NPD3847	Discontinued
0.6968	Remote Similarity	NPD5084	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD7177	Discontinued
0.6963	Remote Similarity	NPD3022	Approved
0.6963	Remote Similarity	NPD3021	Approved
0.6959	Remote Similarity	NPD6812	Clinical (unspecified phase)

Structure

CID95485 OpenBabel06191715432D 27 29 0 0 1 0 0 0 0 0999 V2000 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 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 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 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 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 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 -1.7321 -0.0000 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 -2.5981 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 2 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 -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 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 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 0.0000 -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 2 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 -0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 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 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 17 1 0 0 0 0 9 14 2 0 0 0 0 9 18 1 0 0 0 0 10 15 2 0 0 0 0 10 19 1 0 0 0 0 11 16 2 0 0 0 0 11 20 1 0 0 0 0 12 1 1 6 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 2 1 1 0 0 0 13 22 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 19 20 2 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 21 14 1 1 0 0 0 22 23 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	13228885
ChEMBL	CHEMBL486297
ZINC

Physicochemical Properties

Molecular Weight:	370.18
ALogP:	-0.0443
MLogP:	3.33
XLogP:	3.708
# Rotatable Bonds:	11
Polar Surface Area:	53.99
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	27

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