NPASS Natural Product

Natural Product: NPC111655

Natural Product ID:	NPC111655
Common Name:	3,4-Dimethoxy-2,5-Bis(4-Methoxyphenyl)Phenol
IUPAC Name:	3,4-dimethoxy-2,5-bis(4-methoxyphenyl)phenol
Synonyms:
Molecular Formula:	C22H22O5
Standard InCHIKey:	PWJWVNUGXDCMKF-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C22H22O5/c1-24-16-9-5-14(6-10-16)18-13-19(23)20(22(27-4)21(18)26-3)15-7-11-17(25-2)12-8-15/h5-13,23H,1-4H3
Canonical SMILES:	COc1ccc(cc1)c1cc(O)c(c(c1OC)OC)c1ccc(cc1)OC
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
NPO33384	Nocardiopsis gilva YIM 90087	Species	Nocardiopsaceae	Bacteria				PMID[23441911]

Biological Activity

Activity Type	# Activity
MIC	5
Others	2

Activity Type	# Activity
Organism	5
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	64	ug/ml	18450455
NPT1	Others	Radical scavenging activity		Activity	=	54.9	%	18450455
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	32	ug/ml	23558238
NPT1278	Organism	Fusarium culmorum	Fusarium culmorum	MIC	=	128	ug/ml	25437304
NPT1276	Organism	Gibberella zeae	Gibberella zeae	MIC	=	16	ug/ml	20392109
NPT3660	Organism	Fusarium avenaceum	Fusarium avenaceum	MIC	=	8	ug/ml	20705370
NPT2	Others	Unspecified		Activity	=	68.6	%	20705370

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 NPC111655 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	304
0.1-0.2	1302
0.2-0.3	2699
0.3-0.4	8079
0.4-0.5	5158
0.5-0.6	2448
0.6-0.7	4839
0.7-0.8	4864
0.8-0.85	705
0.85-0.9	382
0.9-0.95	90
0.95-1	19

Similarity Score	Similarity Level	Natural Product ID
0.9846	High Similarity	NPC25111
0.9846	High Similarity	NPC201145
0.9846	High Similarity	NPC272157
0.9846	High Similarity	NPC6262
0.9846	High Similarity	NPC90615
0.9846	High Similarity	NPC73535
0.9769	High Similarity	NPC300846
0.9769	High Similarity	NPC114155
0.9769	High Similarity	NPC476639
0.9697	High Similarity	NPC73505
0.9697	High Similarity	NPC34431
0.9697	High Similarity	NPC165026
0.9697	High Similarity	NPC295719
0.9692	High Similarity	NPC261873
0.9692	High Similarity	NPC283009
0.9618	High Similarity	NPC205442
0.9615	High Similarity	NPC103967
0.9552	High Similarity	NPC175838
0.9545	High Similarity	NPC266006
0.9474	High Similarity	NPC79622
0.9474	High Similarity	NPC29868
0.9474	High Similarity	NPC212942
0.9462	High Similarity	NPC218884
0.9457	High Similarity	NPC224157
0.9457	High Similarity	NPC192687
0.9403	High Similarity	NPC308768
0.9403	High Similarity	NPC12668
0.938	High Similarity	NPC190144
0.9328	High Similarity	NPC243996
0.9328	High Similarity	NPC132804
0.9328	High Similarity	NPC275061
0.9328	High Similarity	NPC243759
0.9328	High Similarity	NPC218131
0.9328	High Similarity	NPC220344
0.9328	High Similarity	NPC105847
0.9323	High Similarity	NPC143139
0.9323	High Similarity	NPC202846
0.9313	High Similarity	NPC6451
0.9308	High Similarity	NPC234488
0.9308	High Similarity	NPC299221
0.9308	High Similarity	NPC311680
0.9308	High Similarity	NPC51840
0.9297	High Similarity	NPC223953
0.9254	High Similarity	NPC242715
0.9254	High Similarity	NPC200935
0.9254	High Similarity	NPC266453
0.9254	High Similarity	NPC56329
0.9254	High Similarity	NPC151656
0.9254	High Similarity	NPC22902
0.9254	High Similarity	NPC230919
0.9248	High Similarity	NPC10314
0.9248	High Similarity	NPC294884
0.9248	High Similarity	NPC158142
0.9248	High Similarity	NPC108198
0.9248	High Similarity	NPC69029
0.9248	High Similarity	NPC200557
0.9237	High Similarity	NPC474356
0.9237	High Similarity	NPC232275
0.9237	High Similarity	NPC45715
0.9237	High Similarity	NPC12275
0.9231	High Similarity	NPC58164
0.9231	High Similarity	NPC10225
0.9219	High Similarity	NPC105925
0.9203	High Similarity	NPC125617
0.9179	High Similarity	NPC30632
0.9179	High Similarity	NPC173660
0.9173	High Similarity	NPC125649
0.9173	High Similarity	NPC160697
0.9154	High Similarity	NPC154866
0.9154	High Similarity	NPC266691
0.9124	High Similarity	NPC183709
0.9104	High Similarity	NPC195022
0.9104	High Similarity	NPC313081
0.9104	High Similarity	NPC241241
0.9098	High Similarity	NPC269528
0.9091	High Similarity	NPC149337
0.9091	High Similarity	NPC471983
0.9077	High Similarity	NPC159968
0.9077	High Similarity	NPC324112
0.9077	High Similarity	NPC82679
0.9077	High Similarity	NPC236791
0.9077	High Similarity	NPC74817
0.9077	High Similarity	NPC236760
0.9077	High Similarity	NPC266555
0.9077	High Similarity	NPC293054
0.9077	High Similarity	NPC169474
0.9077	High Similarity	NPC246620
0.9077	High Similarity	NPC282000
0.9077	High Similarity	NPC124452
0.9071	High Similarity	NPC170239
0.9071	High Similarity	NPC97937
0.9071	High Similarity	NPC275125
0.9062	High Similarity	NPC282496
0.9062	High Similarity	NPC233526
0.9051	High Similarity	NPC472089
0.9044	High Similarity	NPC127218
0.9044	High Similarity	NPC184613
0.9044	High Similarity	NPC245207
0.9044	High Similarity	NPC25966
0.9044	High Similarity	NPC471388
0.9044	High Similarity	NPC319647
0.9015	High Similarity	NPC126836
0.9	High Similarity	NPC103823
0.9	High Similarity	NPC214406
0.9	High Similarity	NPC44748
0.9	High Similarity	NPC18924
0.9	High Similarity	NPC223136
0.9	High Similarity	NPC28730
0.9	High Similarity	NPC78974
0.8986	High Similarity	NPC472088
0.8986	High Similarity	NPC472087
0.8978	High Similarity	NPC27495
0.8971	High Similarity	NPC107551
0.8971	High Similarity	NPC326797
0.8971	High Similarity	NPC176051
0.8971	High Similarity	NPC103976
0.8971	High Similarity	NPC102904
0.8971	High Similarity	NPC276490
0.8971	High Similarity	NPC474282
0.8963	High Similarity	NPC255147
0.8963	High Similarity	NPC256262
0.8963	High Similarity	NPC281521
0.8963	High Similarity	NPC201357
0.8955	High Similarity	NPC32778
0.8944	High Similarity	NPC113790
0.8939	High Similarity	NPC469963
0.8939	High Similarity	NPC469951
0.8931	High Similarity	NPC242032
0.8931	High Similarity	NPC471986
0.8931	High Similarity	NPC127587
0.8931	High Similarity	NPC473221
0.8923	High Similarity	NPC298757
0.8923	High Similarity	NPC233410
0.8923	High Similarity	NPC117214
0.8923	High Similarity	NPC57490
0.8923	High Similarity	NPC193544
0.8923	High Similarity	NPC251855
0.8923	High Similarity	NPC203133
0.8923	High Similarity	NPC472093
0.8923	High Similarity	NPC221077
0.8923	High Similarity	NPC17943
0.8923	High Similarity	NPC234400
0.8923	High Similarity	NPC208950
0.8923	High Similarity	NPC113495
0.8923	High Similarity	NPC299584
0.8923	High Similarity	NPC475169
0.8923	High Similarity	NPC116907
0.8923	High Similarity	NPC82483
0.8923	High Similarity	NPC265483
0.8923	High Similarity	NPC60885
0.8921	High Similarity	NPC477616
0.8921	High Similarity	NPC469630
0.8913	High Similarity	NPC471389
0.8906	High Similarity	NPC75713
0.8906	High Similarity	NPC285289
0.8905	High Similarity	NPC230124
0.8905	High Similarity	NPC6300
0.8905	High Similarity	NPC22517
0.8905	High Similarity	NPC114171
0.8897	High Similarity	NPC248727
0.8897	High Similarity	NPC472336
0.8897	High Similarity	NPC270456
0.8897	High Similarity	NPC162659
0.8897	High Similarity	NPC265433
0.8897	High Similarity	NPC476698
0.8897	High Similarity	NPC197166
0.8897	High Similarity	NPC472334
0.8889	High Similarity	NPC289258
0.8889	High Similarity	NPC106215
0.8889	High Similarity	NPC188378
0.8889	High Similarity	NPC56764
0.8889	High Similarity	NPC276026
0.8889	High Similarity	NPC209199
0.8889	High Similarity	NPC469659
0.8889	High Similarity	NPC555
0.8889	High Similarity	NPC7515
0.8889	High Similarity	NPC206737
0.8881	High Similarity	NPC161958
0.8881	High Similarity	NPC14224
0.8881	High Similarity	NPC127624
0.8881	High Similarity	NPC86655
0.8881	High Similarity	NPC228843
0.8881	High Similarity	NPC202762
0.8872	High Similarity	NPC229231
0.8872	High Similarity	NPC214860
0.8865	High Similarity	NPC126291
0.8865	High Similarity	NPC33832
0.8864	High Similarity	NPC28765
0.8864	High Similarity	NPC215300
0.8864	High Similarity	NPC38017
0.8855	High Similarity	NPC76451
0.8855	High Similarity	NPC82299
0.8855	High Similarity	NPC112596
0.8855	High Similarity	NPC170485
0.8855	High Similarity	NPC245060
0.8849	High Similarity	NPC107161
0.8846	High Similarity	NPC183446
0.8846	High Similarity	NPC206487
0.8846	High Similarity	NPC5796
0.8841	High Similarity	NPC472090

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC111655 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	310
0.1-0.2	969
0.2-0.3	1436
0.3-0.4	2809
0.4-0.5	1794
0.5-0.6	1008
0.6-0.7	674
0.7-0.8	145
0.8-0.85	13
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8797	High Similarity	NPD3027	Phase 3
0.8582	High Similarity	NPD1529	Clinical (unspecified phase)
0.8507	High Similarity	NPD1530	Clinical (unspecified phase)
0.8467	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8467	Intermediate Similarity	NPD1613	Approved
0.8444	Intermediate Similarity	NPD4908	Phase 1
0.8321	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.8248	Intermediate Similarity	NPD4625	Phase 3
0.8235	Intermediate Similarity	NPD3018	Phase 2
0.8129	Intermediate Similarity	NPD6232	Discontinued
0.8074	Intermediate Similarity	NPD4749	Approved
0.8074	Intermediate Similarity	NPD2982	Phase 2
0.8074	Intermediate Similarity	NPD2983	Phase 2
0.8062	Intermediate Similarity	NPD5283	Phase 1
0.806	Intermediate Similarity	NPD1610	Phase 2
0.8	Intermediate Similarity	NPD2981	Phase 2
0.7987	Intermediate Similarity	NPD5844	Phase 1
0.7975	Intermediate Similarity	NPD7473	Discontinued
0.7971	Intermediate Similarity	NPD2861	Phase 2
0.7908	Intermediate Similarity	NPD2801	Approved
0.7895	Intermediate Similarity	NPD1548	Phase 1
0.7843	Intermediate Similarity	NPD37	Approved
0.7801	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.777	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7769	Intermediate Similarity	NPD228	Approved
0.7727	Intermediate Similarity	NPD1934	Approved
0.7707	Intermediate Similarity	NPD6234	Discontinued
0.7692	Intermediate Similarity	NPD4966	Approved
0.7692	Intermediate Similarity	NPD4965	Approved
0.7692	Intermediate Similarity	NPD4967	Phase 2
0.7619	Intermediate Similarity	NPD3540	Phase 1
0.7615	Intermediate Similarity	NPD4750	Phase 3
0.7582	Intermediate Similarity	NPD1653	Approved
0.758	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7578	Intermediate Similarity	NPD6166	Phase 2
0.7578	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7578	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7569	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7569	Intermediate Similarity	NPD3620	Phase 2
0.7566	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7564	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7554	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7554	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7551	Intermediate Similarity	NPD3539	Phase 1
0.7537	Intermediate Similarity	NPD6671	Approved
0.7533	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7517	Intermediate Similarity	NPD6674	Discontinued
0.7517	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7199	Phase 2
0.7481	Intermediate Similarity	NPD3022	Approved
0.7481	Intermediate Similarity	NPD3021	Approved
0.747	Intermediate Similarity	NPD7549	Discontinued
0.7434	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7434	Intermediate Similarity	NPD1511	Approved
0.7432	Intermediate Similarity	NPD6100	Approved
0.7432	Intermediate Similarity	NPD6099	Approved
0.7419	Intermediate Similarity	NPD4005	Discontinued
0.741	Intermediate Similarity	NPD3705	Approved
0.7407	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7403	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7386	Intermediate Similarity	NPD7447	Phase 1
0.7378	Intermediate Similarity	NPD7228	Approved
0.7376	Intermediate Similarity	NPD6696	Suspended
0.7368	Intermediate Similarity	NPD7124	Phase 2
0.7358	Intermediate Similarity	NPD3882	Suspended
0.7347	Intermediate Similarity	NPD1607	Approved
0.7347	Intermediate Similarity	NPD4097	Suspended
0.7344	Intermediate Similarity	NPD940	Approved
0.7344	Intermediate Similarity	NPD846	Approved
0.7338	Intermediate Similarity	NPD1512	Approved
0.7329	Intermediate Similarity	NPD4060	Phase 1
0.7329	Intermediate Similarity	NPD5494	Approved
0.732	Intermediate Similarity	NPD7213	Phase 3
0.732	Intermediate Similarity	NPD7212	Phase 2
0.732	Intermediate Similarity	NPD4357	Discontinued
0.7315	Intermediate Similarity	NPD2935	Discontinued
0.7313	Intermediate Similarity	NPD7635	Approved
0.7312	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7312	Intermediate Similarity	NPD4055	Discovery
0.731	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7299	Intermediate Similarity	NPD5536	Phase 2
0.7296	Intermediate Similarity	NPD3817	Phase 2
0.7286	Intermediate Similarity	NPD422	Phase 1
0.7285	Intermediate Similarity	NPD5177	Phase 3
0.7284	Intermediate Similarity	NPD6959	Discontinued
0.7273	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD6584	Phase 3
0.7266	Intermediate Similarity	NPD1242	Phase 1
0.7266	Intermediate Similarity	NPD4626	Approved
0.7261	Intermediate Similarity	NPD4675	Approved
0.7261	Intermediate Similarity	NPD4678	Approved
0.7248	Intermediate Similarity	NPD1510	Phase 2
0.7237	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7233	Intermediate Similarity	NPD1465	Phase 2
0.7222	Intermediate Similarity	NPD6746	Phase 2
0.7218	Intermediate Similarity	NPD5451	Approved
0.7211	Intermediate Similarity	NPD1240	Approved
0.7211	Intermediate Similarity	NPD1558	Phase 1
0.7197	Intermediate Similarity	NPD7261	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD2342	Discontinued
0.719	Intermediate Similarity	NPD2219	Phase 1
0.7186	Intermediate Similarity	NPD7074	Phase 3
0.7181	Intermediate Similarity	NPD6111	Discontinued
0.7176	Intermediate Similarity	NPD8053	Approved
0.7176	Intermediate Similarity	NPD8054	Approved
0.7171	Intermediate Similarity	NPD3060	Approved
0.7169	Intermediate Similarity	NPD3818	Discontinued
0.7163	Intermediate Similarity	NPD1611	Approved
0.7152	Intermediate Similarity	NPD4380	Phase 2
0.7152	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6233	Phase 2
0.7143	Intermediate Similarity	NPD6788	Approved
0.7143	Intermediate Similarity	NPD7768	Phase 2
0.7133	Intermediate Similarity	NPD8651	Approved
0.7126	Intermediate Similarity	NPD7054	Approved
0.7124	Intermediate Similarity	NPD3750	Approved
0.7123	Intermediate Similarity	NPD7095	Approved
0.7121	Intermediate Similarity	NPD968	Approved
0.7115	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.711	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD6559	Discontinued
0.7095	Intermediate Similarity	NPD2238	Phase 2
0.7083	Intermediate Similarity	NPD7472	Approved
0.7081	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD5111	Phase 2
0.7075	Intermediate Similarity	NPD6798	Discontinued
0.7075	Intermediate Similarity	NPD5109	Approved
0.7075	Intermediate Similarity	NPD5110	Phase 2
0.7071	Intermediate Similarity	NPD1357	Approved
0.7071	Intermediate Similarity	NPD1651	Approved
0.7063	Intermediate Similarity	NPD6583	Phase 3
0.7063	Intermediate Similarity	NPD6582	Phase 2
0.7059	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7054	Intermediate Similarity	NPD3020	Approved
0.7051	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7047	Intermediate Similarity	NPD3657	Discovery
0.7042	Intermediate Similarity	NPD1091	Approved
0.7041	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD7266	Discontinued
0.7034	Intermediate Similarity	NPD4624	Approved
0.703	Intermediate Similarity	NPD7229	Phase 3
0.7029	Intermediate Similarity	NPD7157	Approved
0.7021	Intermediate Similarity	NPD6516	Phase 2
0.7021	Intermediate Similarity	NPD5846	Approved
0.702	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD6818	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD5929	Approved
0.7015	Intermediate Similarity	NPD2684	Approved
0.7014	Intermediate Similarity	NPD1283	Approved
0.7014	Intermediate Similarity	NPD2922	Phase 1
0.7013	Intermediate Similarity	NPD7466	Approved
0.7013	Intermediate Similarity	NPD3892	Phase 2
0.7007	Intermediate Similarity	NPD1398	Phase 1
0.7	Intermediate Similarity	NPD7240	Approved
0.7	Intermediate Similarity	NPD289	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD5090	Approved
0.7	Intermediate Similarity	NPD5089	Approved
0.6993	Remote Similarity	NPD1549	Phase 2
0.6993	Remote Similarity	NPD2233	Approved
0.6993	Remote Similarity	NPD2232	Approved
0.6993	Remote Similarity	NPD2230	Approved
0.6993	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD3926	Phase 2
0.6987	Remote Similarity	NPD7390	Discontinued
0.6987	Remote Similarity	NPD7041	Phase 2
0.6987	Remote Similarity	NPD7040	Clinical (unspecified phase)
0.6981	Remote Similarity	NPD6055	Clinical (unspecified phase)
0.698	Remote Similarity	NPD5837	Clinical (unspecified phase)
0.6978	Remote Similarity	NPD7340	Approved
0.6975	Remote Similarity	NPD6374	Clinical (unspecified phase)
0.6972	Remote Similarity	NPD3496	Discontinued
0.6968	Remote Similarity	NPD6190	Approved
0.6968	Remote Similarity	NPD5241	Discontinued
0.6966	Remote Similarity	NPD3094	Phase 2
0.6964	Remote Similarity	NPD8099	Discontinued
0.6964	Remote Similarity	NPD8251	Approved
0.6964	Remote Similarity	NPD8252	Approved
0.6959	Remote Similarity	NPD7808	Phase 3
0.6954	Remote Similarity	NPD4536	Approved
0.6954	Remote Similarity	NPD4537	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD4538	Approved
0.6953	Remote Similarity	NPD2860	Approved
0.6953	Remote Similarity	NPD844	Approved
0.6953	Remote Similarity	NPD2859	Approved
0.695	Remote Similarity	NPD5691	Approved
0.6948	Remote Similarity	NPD4236	Phase 3
0.6948	Remote Similarity	NPD4237	Approved
0.6948	Remote Similarity	NPD1652	Phase 2
0.6943	Remote Similarity	NPD4123	Phase 3
0.6943	Remote Similarity	NPD2532	Approved
0.6943	Remote Similarity	NPD2533	Approved
0.6943	Remote Similarity	NPD2534	Approved
0.6941	Remote Similarity	NPD6797	Phase 2
0.6937	Remote Similarity	NPD6599	Discontinued
0.6936	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6934	Remote Similarity	NPD7843	Approved

Structure

NPC111655 OpenBabel07101718282D 27 29 0 0 0 0 0 0 0 0999 V2000 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 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 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 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 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 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 -0.0000 2.0000 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 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 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 0.8660 1.5000 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 -0.8660 0.5000 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 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 9 1 0 0 0 0 5 14 2 0 0 0 0 6 10 2 0 0 0 0 6 14 1 0 0 0 0 7 11 1 0 0 0 0 7 15 2 0 0 0 0 8 12 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 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 15 20 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	71764479
ChEMBL	CHEMBL2289484
ZINC

Physicochemical Properties

Molecular Weight:	366.15
ALogP:	-0.6675
MLogP:	3.33
XLogP:	3.985
# Rotatable Bonds:	11
Polar Surface Area:	57.15
# H-Bond Aceptor:	0
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	27

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