NPASS Natural Product

Natural Product: NPC261090

Natural Product ID:	NPC261090
Common Name:	Demethoxyegonol
IUPAC Name:	3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propan-1-ol
Synonyms:	7-Demethoxyegonol; Demethoxyegonol
Molecular Formula:	C18H16O4
Standard InCHIKey:	YQEPMZLWYOAQNI-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C18H16O4/c19-7-1-2-12-3-5-15-14(8-12)10-17(22-15)13-4-6-16-18(9-13)21-11-20-16/h3-6,8-10,19H,1-2,7,11H2
Canonical SMILES:	OCCCc1ccc2c(c1)cc(o2)c1ccc2c(c1)OCO2
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Reference
NPO8498.1	Laetiporus sulphureus var. miniatus	Varieties	Coriolaceae	Eukaryota			Chem. Pharm. Bull.,2001,49: 327-329
NPO14098	Styrax agrestis	Species	Styracaceae	Eukaryota	fruits	Thua Thien, Hue district, Vietnam	PMID[21939219]
NPO14098	Styrax agrestis	Species	Styracaceae	Eukaryota	ripe fruit		PMID[21939219]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	27.5	ug/ml	14987072

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 NPC261090 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	302
0.1-0.2	1194
0.2-0.3	2250
0.3-0.4	5740
0.4-0.5	7517
0.5-0.6	2773
0.6-0.7	4491
0.7-0.8	5999
0.8-0.85	560
0.85-0.9	48
0.9-0.95	14
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9737	High Similarity	NPC99968
0.9474	High Similarity	NPC261484
0.9412	High Similarity	NPC76458
0.9412	High Similarity	NPC82733
0.9408	High Similarity	NPC3273
0.9351	High Similarity	NPC15764
0.9308	High Similarity	NPC135370
0.929	High Similarity	NPC139876
0.9276	High Similarity	NPC60211
0.9231	High Similarity	NPC296540
0.9231	High Similarity	NPC309335
0.9172	High Similarity	NPC19948
0.9108	High Similarity	NPC109238
0.9012	High Similarity	NPC157522
0.9006	High Similarity	NPC211309
0.891	High Similarity	NPC268008
0.8875	High Similarity	NPC110257
0.8827	High Similarity	NPC167479
0.8773	High Similarity	NPC41853
0.875	High Similarity	NPC327052
0.8696	High Similarity	NPC125991
0.8675	High Similarity	NPC290304
0.8675	High Similarity	NPC236327
0.8616	High Similarity	NPC109765
0.8614	High Similarity	NPC72455
0.8614	High Similarity	NPC62640
0.8598	High Similarity	NPC247973
0.8598	High Similarity	NPC186392
0.8589	High Similarity	NPC187923
0.858	High Similarity	NPC22130
0.858	High Similarity	NPC116838
0.8571	High Similarity	NPC474770
0.8571	High Similarity	NPC239818
0.8571	High Similarity	NPC218471
0.8563	High Similarity	NPC66804
0.8563	High Similarity	NPC193377
0.8562	High Similarity	NPC202495
0.8562	High Similarity	NPC474990
0.8554	High Similarity	NPC471922
0.8554	High Similarity	NPC292712
0.8554	High Similarity	NPC129930
0.8554	High Similarity	NPC474075
0.8554	High Similarity	NPC312006
0.8554	High Similarity	NPC20114
0.8554	High Similarity	NPC114550
0.8554	High Similarity	NPC471921
0.8554	High Similarity	NPC471920
0.8553	High Similarity	NPC80489
0.8553	High Similarity	NPC180901
0.8553	High Similarity	NPC300757
0.8544	High Similarity	NPC137813
0.8544	High Similarity	NPC131121
0.8528	High Similarity	NPC100425
0.8528	High Similarity	NPC475865
0.8519	High Similarity	NPC94155
0.8516	High Similarity	NPC24257
0.8516	High Similarity	NPC153620
0.8506	High Similarity	NPC213900
0.8503	High Similarity	NPC316539
0.8503	High Similarity	NPC184624
0.85	High Similarity	NPC239113
0.85	High Similarity	NPC115123
0.85	High Similarity	NPC155063
0.8491	Intermediate Similarity	NPC54179
0.8481	Intermediate Similarity	NPC118332
0.8471	Intermediate Similarity	NPC104172
0.8471	Intermediate Similarity	NPC88886
0.8466	Intermediate Similarity	NPC198796
0.8457	Intermediate Similarity	NPC304839
0.8457	Intermediate Similarity	NPC65784
0.8457	Intermediate Similarity	NPC472962
0.8457	Intermediate Similarity	NPC472961
0.8457	Intermediate Similarity	NPC220582
0.8452	Intermediate Similarity	NPC30890
0.8447	Intermediate Similarity	NPC310206
0.8443	Intermediate Similarity	NPC475964
0.8442	Intermediate Similarity	NPC50954
0.8442	Intermediate Similarity	NPC473090
0.8438	Intermediate Similarity	NPC10205
0.8428	Intermediate Similarity	NPC308555
0.8428	Intermediate Similarity	NPC68882
0.8424	Intermediate Similarity	NPC119589
0.8412	Intermediate Similarity	NPC183843
0.8405	Intermediate Similarity	NPC34376
0.8395	Intermediate Similarity	NPC228501
0.8395	Intermediate Similarity	NPC68619
0.8395	Intermediate Similarity	NPC113055
0.8395	Intermediate Similarity	NPC250076
0.8385	Intermediate Similarity	NPC471405
0.8385	Intermediate Similarity	NPC45131
0.8383	Intermediate Similarity	NPC212748
0.8383	Intermediate Similarity	NPC131866
0.8383	Intermediate Similarity	NPC52598
0.8377	Intermediate Similarity	NPC27220
0.8366	Intermediate Similarity	NPC28398
0.8365	Intermediate Similarity	NPC36130
0.8365	Intermediate Similarity	NPC170169
0.8365	Intermediate Similarity	NPC134905
0.8364	Intermediate Similarity	NPC300053
0.8364	Intermediate Similarity	NPC165720
0.8355	Intermediate Similarity	NPC62735
0.8354	Intermediate Similarity	NPC205054
0.8354	Intermediate Similarity	NPC18284
0.8354	Intermediate Similarity	NPC273021
0.8354	Intermediate Similarity	NPC227980
0.8354	Intermediate Similarity	NPC84515
0.8354	Intermediate Similarity	NPC312056
0.8354	Intermediate Similarity	NPC272722
0.8353	Intermediate Similarity	NPC267549
0.8353	Intermediate Similarity	NPC35266
0.8344	Intermediate Similarity	NPC163029
0.8344	Intermediate Similarity	NPC78944
0.8343	Intermediate Similarity	NPC472607
0.8333	Intermediate Similarity	NPC223375
0.8333	Intermediate Similarity	NPC19600
0.8333	Intermediate Similarity	NPC258644
0.8333	Intermediate Similarity	NPC474044
0.8333	Intermediate Similarity	NPC475825
0.8323	Intermediate Similarity	NPC46880
0.8323	Intermediate Similarity	NPC478238
0.8323	Intermediate Similarity	NPC198490
0.8323	Intermediate Similarity	NPC254163
0.8313	Intermediate Similarity	NPC277480
0.8313	Intermediate Similarity	NPC471923
0.8313	Intermediate Similarity	NPC104728
0.8313	Intermediate Similarity	NPC53640
0.8313	Intermediate Similarity	NPC474042
0.8313	Intermediate Similarity	NPC35544
0.8313	Intermediate Similarity	NPC113093
0.8313	Intermediate Similarity	NPC174734
0.8304	Intermediate Similarity	NPC161609
0.8304	Intermediate Similarity	NPC275690
0.8303	Intermediate Similarity	NPC124038
0.8303	Intermediate Similarity	NPC65846
0.8303	Intermediate Similarity	NPC88043
0.8303	Intermediate Similarity	NPC470178
0.8303	Intermediate Similarity	NPC471286
0.8302	Intermediate Similarity	NPC78335
0.8302	Intermediate Similarity	NPC234152
0.8302	Intermediate Similarity	NPC230713
0.8294	Intermediate Similarity	NPC196771
0.8294	Intermediate Similarity	NPC156635
0.8294	Intermediate Similarity	NPC67629
0.8294	Intermediate Similarity	NPC79736
0.8293	Intermediate Similarity	NPC30655
0.8293	Intermediate Similarity	NPC45124
0.8293	Intermediate Similarity	NPC162668
0.8293	Intermediate Similarity	NPC74854
0.8293	Intermediate Similarity	NPC469889
0.8293	Intermediate Similarity	NPC188486
0.8291	Intermediate Similarity	NPC127827
0.8284	Intermediate Similarity	NPC199357
0.8284	Intermediate Similarity	NPC310794
0.8282	Intermediate Similarity	NPC196879
0.8282	Intermediate Similarity	NPC215375
0.8282	Intermediate Similarity	NPC125713
0.8282	Intermediate Similarity	NPC16935
0.8282	Intermediate Similarity	NPC62518
0.8274	Intermediate Similarity	NPC72249
0.8272	Intermediate Similarity	NPC472461
0.8269	Intermediate Similarity	NPC275278
0.8263	Intermediate Similarity	NPC42892
0.8263	Intermediate Similarity	NPC45400
0.8263	Intermediate Similarity	NPC475453
0.8263	Intermediate Similarity	NPC473531
0.8263	Intermediate Similarity	NPC135345
0.8261	Intermediate Similarity	NPC191046
0.8261	Intermediate Similarity	NPC478213
0.8261	Intermediate Similarity	NPC183874
0.8261	Intermediate Similarity	NPC327032
0.8261	Intermediate Similarity	NPC194095
0.8261	Intermediate Similarity	NPC244371
0.8256	Intermediate Similarity	NPC208797
0.8256	Intermediate Similarity	NPC53680
0.8253	Intermediate Similarity	NPC38914
0.8253	Intermediate Similarity	NPC470773
0.8253	Intermediate Similarity	NPC36320
0.8253	Intermediate Similarity	NPC37183
0.825	Intermediate Similarity	NPC104353
0.825	Intermediate Similarity	NPC220577
0.825	Intermediate Similarity	NPC318424
0.825	Intermediate Similarity	NPC289438
0.8246	Intermediate Similarity	NPC47191
0.8242	Intermediate Similarity	NPC469575
0.8242	Intermediate Similarity	NPC302741
0.8242	Intermediate Similarity	NPC148273
0.8239	Intermediate Similarity	NPC37226
0.8239	Intermediate Similarity	NPC178202
0.8239	Intermediate Similarity	NPC475722
0.8239	Intermediate Similarity	NPC296030
0.8239	Intermediate Similarity	NPC39929
0.8239	Intermediate Similarity	NPC226644
0.8235	Intermediate Similarity	NPC469601
0.8232	Intermediate Similarity	NPC269906
0.8232	Intermediate Similarity	NPC225624
0.8232	Intermediate Similarity	NPC285973
0.8228	Intermediate Similarity	NPC472969
0.8225	Intermediate Similarity	NPC247964
0.8225	Intermediate Similarity	NPC260263
0.8225	Intermediate Similarity	NPC235575

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC261090 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	302
0.1-0.2	851
0.2-0.3	1495
0.3-0.4	2564
0.4-0.5	2130
0.5-0.6	1137
0.6-0.7	534
0.7-0.8	140
0.8-0.85	8
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8485	Intermediate Similarity	NPD3818	Discontinued
0.8387	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.8176	Intermediate Similarity	NPD6559	Discontinued
0.8113	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.8049	Intermediate Similarity	NPD3882	Suspended
0.8013	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8012	Intermediate Similarity	NPD5494	Approved
0.8	Intermediate Similarity	NPD5844	Phase 1
0.7964	Intermediate Similarity	NPD1247	Approved
0.7964	Intermediate Similarity	NPD7199	Phase 2
0.7953	Intermediate Similarity	NPD7074	Phase 3
0.7952	Intermediate Similarity	NPD919	Approved
0.7939	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7927	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7895	Intermediate Similarity	NPD7054	Approved
0.7892	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7885	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.787	Intermediate Similarity	NPD3926	Phase 2
0.7866	Intermediate Similarity	NPD1934	Approved
0.7849	Intermediate Similarity	NPD7472	Approved
0.7831	Intermediate Similarity	NPD4965	Approved
0.7831	Intermediate Similarity	NPD4967	Phase 2
0.7831	Intermediate Similarity	NPD4966	Approved
0.7818	Intermediate Similarity	NPD2801	Approved
0.7816	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD2344	Approved
0.7771	Intermediate Similarity	NPD3817	Phase 2
0.7765	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7736	Intermediate Similarity	NPD4628	Phase 3
0.7719	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7719	Intermediate Similarity	NPD6166	Phase 2
0.7719	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7714	Intermediate Similarity	NPD7808	Phase 3
0.7706	Intermediate Similarity	NPD6232	Discontinued
0.7701	Intermediate Similarity	NPD6797	Phase 2
0.7674	Intermediate Similarity	NPD7473	Discontinued
0.7669	Intermediate Similarity	NPD920	Approved
0.7657	Intermediate Similarity	NPD7251	Discontinued
0.7654	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7654	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7651	Intermediate Similarity	NPD37	Approved
0.7636	Intermediate Similarity	NPD4380	Phase 2
0.7633	Intermediate Similarity	NPD6234	Discontinued
0.7605	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7605	Intermediate Similarity	NPD7819	Suspended
0.7605	Intermediate Similarity	NPD8455	Phase 2
0.76	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7593	Intermediate Similarity	NPD1511	Approved
0.7586	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7584	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7578	Intermediate Similarity	NPD2309	Approved
0.7576	Intermediate Similarity	NPD7458	Discontinued
0.7546	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD2799	Discontinued
0.7531	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1512	Approved
0.75	Intermediate Similarity	NPD1465	Phase 2
0.7485	Intermediate Similarity	NPD6799	Approved
0.7485	Intermediate Similarity	NPD7411	Suspended
0.7484	Intermediate Similarity	NPD2313	Discontinued
0.7472	Intermediate Similarity	NPD8312	Approved
0.7472	Intermediate Similarity	NPD8313	Approved
0.7471	Intermediate Similarity	NPD3749	Approved
0.7471	Intermediate Similarity	NPD7075	Discontinued
0.7458	Intermediate Similarity	NPD7685	Pre-registration
0.7453	Intermediate Similarity	NPD1243	Approved
0.744	Intermediate Similarity	NPD6801	Discontinued
0.7429	Intermediate Similarity	NPD7228	Approved
0.7429	Intermediate Similarity	NPD2163	Approved
0.7391	Intermediate Similarity	NPD1549	Phase 2
0.7381	Intermediate Similarity	NPD6385	Approved
0.7381	Intermediate Similarity	NPD6386	Approved
0.7375	Intermediate Similarity	NPD2796	Approved
0.7375	Intermediate Similarity	NPD2935	Discontinued
0.7365	Intermediate Similarity	NPD3226	Approved
0.7342	Intermediate Similarity	NPD1933	Approved
0.7342	Intermediate Similarity	NPD447	Suspended
0.7333	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.733	Intermediate Similarity	NPD3751	Discontinued
0.733	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD2346	Discontinued
0.7329	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7321	Intermediate Similarity	NPD7028	Phase 2
0.7321	Intermediate Similarity	NPD6599	Discontinued
0.7312	Intermediate Similarity	NPD1510	Phase 2
0.7299	Intermediate Similarity	NPD3787	Discontinued
0.729	Intermediate Similarity	NPD9494	Approved
0.7263	Intermediate Similarity	NPD7240	Approved
0.7262	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7253	Intermediate Similarity	NPD8434	Phase 2
0.7251	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7251	Intermediate Similarity	NPD5402	Approved
0.7241	Intermediate Similarity	NPD8127	Discontinued
0.7241	Intermediate Similarity	NPD6959	Discontinued
0.7237	Intermediate Similarity	NPD3705	Approved
0.7229	Intermediate Similarity	NPD2533	Approved
0.7229	Intermediate Similarity	NPD2534	Approved
0.7229	Intermediate Similarity	NPD2532	Approved
0.7216	Intermediate Similarity	NPD4575	Clinical (unspecified phase)
0.7216	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7209	Intermediate Similarity	NPD7768	Phase 2
0.7202	Intermediate Similarity	NPD1653	Approved
0.72	Intermediate Similarity	NPD7229	Phase 3
0.7195	Intermediate Similarity	NPD3750	Approved
0.719	Intermediate Similarity	NPD1608	Approved
0.7189	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.717	Intermediate Similarity	NPD1240	Approved
0.7152	Intermediate Similarity	NPD6190	Approved
0.7152	Intermediate Similarity	NPD6798	Discontinued
0.7152	Intermediate Similarity	NPD3764	Approved
0.7143	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD6279	Approved
0.7135	Intermediate Similarity	NPD6280	Approved
0.7134	Intermediate Similarity	NPD2800	Approved
0.7134	Intermediate Similarity	NPD6674	Discontinued
0.7133	Intermediate Similarity	NPD5536	Phase 2
0.7125	Intermediate Similarity	NPD230	Phase 1
0.7125	Intermediate Similarity	NPD6355	Discontinued
0.7117	Intermediate Similarity	NPD1471	Phase 3
0.7115	Intermediate Similarity	NPD2798	Approved
0.7099	Intermediate Similarity	NPD3748	Approved
0.7091	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7091	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7091	Intermediate Similarity	NPD4110	Phase 3
0.7083	Intermediate Similarity	NPD6273	Approved
0.7081	Intermediate Similarity	NPD1607	Approved
0.7073	Intermediate Similarity	NPD2424	Discontinued
0.7072	Intermediate Similarity	NPD7038	Approved
0.7072	Intermediate Similarity	NPD7039	Approved
0.7063	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD1613	Approved
0.7063	Intermediate Similarity	NPD943	Approved
0.7062	Intermediate Similarity	NPD5242	Approved
0.7052	Intermediate Similarity	NPD2296	Approved
0.7041	Intermediate Similarity	NPD5403	Approved
0.7039	Intermediate Similarity	NPD7177	Discontinued
0.7024	Intermediate Similarity	NPD5401	Approved
0.7013	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD7266	Discontinued
0.7012	Intermediate Similarity	NPD6004	Phase 3
0.7012	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD6005	Phase 3
0.7012	Intermediate Similarity	NPD6002	Phase 3
0.7006	Intermediate Similarity	NPD6808	Phase 2
0.6994	Remote Similarity	NPD5761	Phase 2
0.6994	Remote Similarity	NPD1006	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD7033	Discontinued
0.6994	Remote Similarity	NPD5760	Phase 2
0.6993	Remote Similarity	NPD17	Approved
0.6988	Remote Similarity	NPD7003	Approved
0.6982	Remote Similarity	NPD5049	Phase 3
0.6981	Remote Similarity	NPD3027	Phase 3
0.6978	Remote Similarity	NPD6765	Approved
0.6978	Remote Similarity	NPD6764	Approved
0.6968	Remote Similarity	NPD3972	Approved
0.6957	Remote Similarity	NPD4060	Phase 1
0.6951	Remote Similarity	NPD1551	Phase 2
0.6946	Remote Similarity	NPD3887	Approved
0.6946	Remote Similarity	NPD2354	Approved
0.6928	Remote Similarity	NPD1357	Approved
0.6927	Remote Similarity	NPD6777	Approved
0.6927	Remote Similarity	NPD6779	Approved
0.6927	Remote Similarity	NPD6776	Approved
0.6927	Remote Similarity	NPD6781	Approved
0.6927	Remote Similarity	NPD6778	Approved
0.6927	Remote Similarity	NPD6782	Approved
0.6927	Remote Similarity	NPD6780	Approved
0.6923	Remote Similarity	NPD5953	Discontinued
0.6918	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD6832	Phase 2
0.6914	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6911	Remote Similarity	NPD4420	Approved
0.6906	Remote Similarity	NPD7286	Phase 2
0.6905	Remote Similarity	NPD5058	Phase 3
0.6904	Remote Similarity	NPD8151	Discontinued
0.6903	Remote Similarity	NPD1091	Approved
0.6894	Remote Similarity	NPD6233	Phase 2
0.6879	Remote Similarity	NPD1283	Approved
0.6872	Remote Similarity	NPD7871	Phase 2
0.6872	Remote Similarity	NPD7870	Phase 2
0.6867	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD1241	Discontinued
0.6865	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6863	Remote Similarity	NPD9545	Approved
0.6857	Remote Similarity	NPD5616	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD5353	Approved
0.6855	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6855	Remote Similarity	NPD2861	Phase 2
0.6852	Remote Similarity	NPD2979	Phase 3
0.6848	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6848	Remote Similarity	NPD4477	Approved
0.6848	Remote Similarity	NPD4476	Approved
0.6839	Remote Similarity	NPD6844	Discontinued
0.6839	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD1203	Approved
0.6834	Remote Similarity	NPD7782	Clinical (unspecified phase)

Structure

CID261090 OpenBabel06191716062D 22 25 0 0 0 0 0 0 0 0999 V2000 -8.1721 1.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3060 0.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4400 2.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6691 2.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5740 2.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 2.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0381 0.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5740 0.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7569 0.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4400 1.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7080 1.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7080 2.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9041 1.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 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 -3.7569 2.4182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 12 1 0 0 0 0 3 5 2 0 0 0 0 3 12 1 0 0 0 0 4 6 2 0 0 0 0 4 13 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 19 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 17 2 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 15 22 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10402297
ChEMBL	CHEMBL470982
ZINC

Physicochemical Properties

Molecular Weight:	296.10
ALogP:	-1.1311
MLogP:	3
XLogP:	3.73
# Rotatable Bonds:	5
Polar Surface Area:	51.83
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	22

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