NPASS Natural Product

Natural Product: NPC261484

Natural Product ID:	NPC261484
Common Name:	3-[2-(1,3-Benzodioxol-5-Yl)-1-Benzofuran-5-Yl]Propyl (2S)-2-Methylbutanoate
IUPAC Name:	3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl (2S)-2-methylbutanoate
Synonyms:
Molecular Formula:	C23H24O5
Standard InCHIKey:	MBOVWBBJDJPNSN-HNNXBMFYSA-N
Standard InCHI:	InChI=1S/C23H24O5/c1-3-15(2)23(24)25-10-4-5-16-6-8-19-18(11-16)13-21(28-19)17-7-9-20-22(12-17)27-14-26-20/h6-9,11-13,15H,3-5,10,14H2,1-2H3/t15-/m0/s1
Canonical SMILES:	CC[C@@H](C(=O)OCCCc1ccc2c(c1)cc(o2)c1ccc2c(c1)OCO2)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Reference
NPO14098	Styrax agrestis	Species	Styracaceae	Eukaryota	fruits	Thua Thien, Hue district, Vietnam	PMID[21939219]
NPO14098	Styrax agrestis	Species	Styracaceae	Eukaryota	ripe fruit		PMID[21939219]
NPO30418	Styrax obassia	Species	Styracaceae	Eukaryota			PMID[21939219]

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Individual Protein	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	IC50	=	5500	nM	21939219
NPT204	Individual Protein	Acetylcholinesterase	Homo sapiens	IC50	=	6100	nM	21939219

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 NPC261484 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	314
0.1-0.2	1215
0.2-0.3	2309
0.3-0.4	5737
0.4-0.5	7442
0.5-0.6	2949
0.6-0.7	4746
0.7-0.8	5749
0.8-0.85	366
0.85-0.9	49
0.9-0.95	5
0.95-1	8

Similarity Score	Similarity Level	Natural Product ID
0.9801	High Similarity	NPC139876
0.98	High Similarity	NPC82733
0.98	High Similarity	NPC76458
0.9735	High Similarity	NPC15764
0.9608	High Similarity	NPC309335
0.9608	High Similarity	NPC296540
0.9545	High Similarity	NPC19948
0.9536	High Similarity	NPC3273
0.9474	High Similarity	NPC261090
0.9355	High Similarity	NPC99968
0.9231	High Similarity	NPC109238
0.9007	High Similarity	NPC24257
0.9007	High Similarity	NPC153620
0.8957	High Similarity	NPC72455
0.8951	High Similarity	NPC135370
0.8903	High Similarity	NPC308555
0.8903	High Similarity	NPC60211
0.8889	High Similarity	NPC41853
0.8854	High Similarity	NPC239113
0.8854	High Similarity	NPC115123
0.8839	High Similarity	NPC118332
0.8827	High Similarity	NPC167479
0.879	High Similarity	NPC254163
0.8788	High Similarity	NPC66804
0.878	High Similarity	NPC157522
0.878	High Similarity	NPC475964
0.8773	High Similarity	NPC211309
0.8727	High Similarity	NPC62640
0.8726	High Similarity	NPC54179
0.8704	High Similarity	NPC187923
0.8688	High Similarity	NPC78944
0.8679	High Similarity	NPC19600
0.8671	High Similarity	NPC268008
0.865	High Similarity	NPC471923
0.8645	High Similarity	NPC127827
0.8625	High Similarity	NPC125713
0.8625	High Similarity	NPC325122
0.8616	High Similarity	NPC109765
0.8616	High Similarity	NPC155063
0.8599	High Similarity	NPC104353
0.8598	High Similarity	NPC475453
0.8598	High Similarity	NPC473531
0.859	High Similarity	NPC475722
0.858	High Similarity	NPC22130
0.858	High Similarity	NPC116838
0.858	High Similarity	NPC61141
0.8571	High Similarity	NPC65784
0.8562	High Similarity	NPC202495
0.8562	High Similarity	NPC310206
0.8562	High Similarity	NPC258644
0.8544	High Similarity	NPC68882
0.8535	High Similarity	NPC474975
0.8528	High Similarity	NPC110257
0.8519	High Similarity	NPC258322
0.8519	High Similarity	NPC15212
0.8519	High Similarity	NPC34376
0.8519	High Similarity	NPC191352
0.8509	High Similarity	NPC113055
0.8509	High Similarity	NPC474043
0.8509	High Similarity	NPC250076
0.8506	High Similarity	NPC213900
0.8503	High Similarity	NPC316539
0.8497	Intermediate Similarity	NPC27220
0.8481	Intermediate Similarity	NPC220577
0.8476	Intermediate Similarity	NPC477884
0.8471	Intermediate Similarity	NPC474305
0.8467	Intermediate Similarity	NPC230968
0.8467	Intermediate Similarity	NPC102260
0.8466	Intermediate Similarity	NPC18284
0.8466	Intermediate Similarity	NPC273021
0.8457	Intermediate Similarity	NPC218471
0.8457	Intermediate Similarity	NPC74749
0.8457	Intermediate Similarity	NPC474770
0.8457	Intermediate Similarity	NPC19554
0.8457	Intermediate Similarity	NPC43971
0.8457	Intermediate Similarity	NPC239818
0.8452	Intermediate Similarity	NPC236327
0.8452	Intermediate Similarity	NPC290304
0.8447	Intermediate Similarity	NPC474990
0.8443	Intermediate Similarity	NPC471920
0.8443	Intermediate Similarity	NPC473697
0.8443	Intermediate Similarity	NPC312006
0.8443	Intermediate Similarity	NPC20114
0.8443	Intermediate Similarity	NPC471921
0.8443	Intermediate Similarity	NPC471922
0.8443	Intermediate Similarity	NPC292712
0.8443	Intermediate Similarity	NPC114550
0.8443	Intermediate Similarity	NPC474075
0.8443	Intermediate Similarity	NPC129930
0.8438	Intermediate Similarity	NPC80489
0.8438	Intermediate Similarity	NPC478238
0.8438	Intermediate Similarity	NPC234730
0.8428	Intermediate Similarity	NPC131121
0.8428	Intermediate Similarity	NPC137813
0.8428	Intermediate Similarity	NPC144162
0.8424	Intermediate Similarity	NPC193881
0.8424	Intermediate Similarity	NPC210460
0.8424	Intermediate Similarity	NPC67450
0.8424	Intermediate Similarity	NPC155264
0.8415	Intermediate Similarity	NPC65846
0.8408	Intermediate Similarity	NPC474306
0.8408	Intermediate Similarity	NPC475848
0.8408	Intermediate Similarity	NPC24193
0.8405	Intermediate Similarity	NPC216092
0.8405	Intermediate Similarity	NPC469889
0.8405	Intermediate Similarity	NPC209411
0.8405	Intermediate Similarity	NPC239890
0.8395	Intermediate Similarity	NPC68619
0.8395	Intermediate Similarity	NPC50430
0.8393	Intermediate Similarity	NPC184624
0.8389	Intermediate Similarity	NPC205915
0.8387	Intermediate Similarity	NPC474158
0.8387	Intermediate Similarity	NPC327052
0.8385	Intermediate Similarity	NPC477380
0.8377	Intermediate Similarity	NPC86455
0.8377	Intermediate Similarity	NPC137920
0.8377	Intermediate Similarity	NPC125134
0.8375	Intermediate Similarity	NPC348849
0.8375	Intermediate Similarity	NPC244371
0.8375	Intermediate Similarity	NPC478213
0.8375	Intermediate Similarity	NPC178195
0.8364	Intermediate Similarity	NPC279768
0.8354	Intermediate Similarity	NPC300983
0.8354	Intermediate Similarity	NPC302741
0.8354	Intermediate Similarity	NPC198796
0.8354	Intermediate Similarity	NPC125991
0.8354	Intermediate Similarity	NPC478199
0.8344	Intermediate Similarity	NPC243509
0.8344	Intermediate Similarity	NPC181464
0.8343	Intermediate Similarity	NPC193377
0.8333	Intermediate Similarity	NPC247964
0.8333	Intermediate Similarity	NPC224687
0.8333	Intermediate Similarity	NPC477885
0.8333	Intermediate Similarity	NPC296575
0.8333	Intermediate Similarity	NPC170779
0.8333	Intermediate Similarity	NPC90083
0.8323	Intermediate Similarity	NPC10205
0.8323	Intermediate Similarity	NPC300757
0.8323	Intermediate Similarity	NPC473090
0.8323	Intermediate Similarity	NPC15743
0.8323	Intermediate Similarity	NPC284353
0.8323	Intermediate Similarity	NPC180901
0.8323	Intermediate Similarity	NPC475000
0.8313	Intermediate Similarity	NPC153008
0.8313	Intermediate Similarity	NPC474042
0.8313	Intermediate Similarity	NPC148497
0.8313	Intermediate Similarity	NPC292460
0.8313	Intermediate Similarity	NPC174734
0.8312	Intermediate Similarity	NPC210354
0.8312	Intermediate Similarity	NPC176586
0.8303	Intermediate Similarity	NPC91288
0.8303	Intermediate Similarity	NPC45943
0.8303	Intermediate Similarity	NPC179464
0.8303	Intermediate Similarity	NPC132054
0.8303	Intermediate Similarity	NPC100425
0.8303	Intermediate Similarity	NPC475865
0.8294	Intermediate Similarity	NPC196771
0.8293	Intermediate Similarity	NPC319749
0.8293	Intermediate Similarity	NPC94155
0.8284	Intermediate Similarity	NPC474568
0.8282	Intermediate Similarity	NPC33320
0.8274	Intermediate Similarity	NPC52598
0.8274	Intermediate Similarity	NPC190351
0.8274	Intermediate Similarity	NPC131866
0.8272	Intermediate Similarity	NPC473900
0.8272	Intermediate Similarity	NPC301897
0.8272	Intermediate Similarity	NPC471405
0.8263	Intermediate Similarity	NPC186392
0.8263	Intermediate Similarity	NPC79322
0.8263	Intermediate Similarity	NPC247973
0.8261	Intermediate Similarity	NPC273578
0.8261	Intermediate Similarity	NPC186507
0.8261	Intermediate Similarity	NPC57211
0.8261	Intermediate Similarity	NPC279930
0.825	Intermediate Similarity	NPC279061
0.825	Intermediate Similarity	NPC134905
0.825	Intermediate Similarity	NPC36130
0.8247	Intermediate Similarity	NPC28398
0.8246	Intermediate Similarity	NPC35266
0.8246	Intermediate Similarity	NPC267549
0.8242	Intermediate Similarity	NPC78612
0.8242	Intermediate Similarity	NPC234536
0.8242	Intermediate Similarity	NPC280778
0.8242	Intermediate Similarity	NPC76687
0.8232	Intermediate Similarity	NPC304839
0.8232	Intermediate Similarity	NPC220582
0.8232	Intermediate Similarity	NPC47623
0.8232	Intermediate Similarity	NPC472962
0.8232	Intermediate Similarity	NPC472961
0.8232	Intermediate Similarity	NPC131557
0.8232	Intermediate Similarity	NPC298093
0.8225	Intermediate Similarity	NPC178737
0.8225	Intermediate Similarity	NPC223375
0.8225	Intermediate Similarity	NPC475825
0.8221	Intermediate Similarity	NPC19097
0.8217	Intermediate Similarity	NPC87295
0.8217	Intermediate Similarity	NPC30890
0.8217	Intermediate Similarity	NPC193779
0.8217	Intermediate Similarity	NPC213482
0.8214	Intermediate Similarity	NPC117911

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC261484 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	893
0.2-0.3	1477
0.3-0.4	2576
0.4-0.5	2092
0.5-0.6	1149
0.6-0.7	509
0.7-0.8	142
0.8-0.85	9
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8462	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.8387	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.8282	Intermediate Similarity	NPD919	Approved
0.8232	Intermediate Similarity	NPD5494	Approved
0.8072	Intermediate Similarity	NPD1247	Approved
0.8047	Intermediate Similarity	NPD3818	Discontinued
0.8013	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD920	Approved
0.8	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7976	Intermediate Similarity	NPD3926	Phase 2
0.7965	Intermediate Similarity	NPD6559	Discontinued
0.7964	Intermediate Similarity	NPD7199	Phase 2
0.7895	Intermediate Similarity	NPD5844	Phase 1
0.7879	Intermediate Similarity	NPD3817	Phase 2
0.7875	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.787	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7831	Intermediate Similarity	NPD4967	Phase 2
0.7831	Intermediate Similarity	NPD4965	Approved
0.7831	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7831	Intermediate Similarity	NPD3882	Suspended
0.7831	Intermediate Similarity	NPD4966	Approved
0.7785	Intermediate Similarity	NPD1243	Approved
0.7778	Intermediate Similarity	NPD7473	Discontinued
0.775	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7738	Intermediate Similarity	NPD6234	Discontinued
0.7711	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7706	Intermediate Similarity	NPD6232	Discontinued
0.7697	Intermediate Similarity	NPD6386	Approved
0.7697	Intermediate Similarity	NPD6385	Approved
0.7684	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7683	Intermediate Similarity	NPD7458	Discontinued
0.7677	Intermediate Similarity	NPD1933	Approved
0.7654	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7651	Intermediate Similarity	NPD1934	Approved
0.7651	Intermediate Similarity	NPD37	Approved
0.7644	Intermediate Similarity	NPD7074	Phase 3
0.7643	Intermediate Similarity	NPD2799	Discontinued
0.763	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7625	Intermediate Similarity	NPD4628	Phase 3
0.7614	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7605	Intermediate Similarity	NPD7819	Suspended
0.7605	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7605	Intermediate Similarity	NPD2801	Approved
0.7593	Intermediate Similarity	NPD6799	Approved
0.7586	Intermediate Similarity	NPD7054	Approved
0.7547	Intermediate Similarity	NPD2344	Approved
0.7543	Intermediate Similarity	NPD7472	Approved
0.7485	Intermediate Similarity	NPD7411	Suspended
0.7484	Intermediate Similarity	NPD2796	Approved
0.7471	Intermediate Similarity	NPD7075	Discontinued
0.7471	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7458	Intermediate Similarity	NPD7685	Pre-registration
0.745	Intermediate Similarity	NPD17	Approved
0.744	Intermediate Similarity	NPD6801	Discontinued
0.7429	Intermediate Similarity	NPD7228	Approved
0.7425	Intermediate Similarity	NPD6599	Discontinued
0.7416	Intermediate Similarity	NPD7808	Phase 3
0.7414	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7414	Intermediate Similarity	NPD6166	Phase 2
0.7414	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7401	Intermediate Similarity	NPD6797	Phase 2
0.7401	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7396	Intermediate Similarity	NPD8455	Phase 2
0.7396	Intermediate Similarity	NPD1465	Phase 2
0.7375	Intermediate Similarity	NPD2935	Discontinued
0.7374	Intermediate Similarity	NPD8313	Approved
0.7374	Intermediate Similarity	NPD8312	Approved
0.7372	Intermediate Similarity	NPD2313	Discontinued
0.7368	Intermediate Similarity	NPD3749	Approved
0.7365	Intermediate Similarity	NPD3226	Approved
0.7362	Intermediate Similarity	NPD2309	Approved
0.736	Intermediate Similarity	NPD7251	Discontinued
0.7356	Intermediate Similarity	NPD5242	Approved
0.7351	Intermediate Similarity	NPD3705	Approved
0.7342	Intermediate Similarity	NPD447	Suspended
0.7333	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD2346	Discontinued
0.7312	Intermediate Similarity	NPD3748	Approved
0.7303	Intermediate Similarity	NPD1608	Approved
0.7299	Intermediate Similarity	NPD7229	Phase 3
0.7299	Intermediate Similarity	NPD6808	Phase 2
0.7288	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD2979	Phase 3
0.7273	Intermediate Similarity	NPD1511	Approved
0.7263	Intermediate Similarity	NPD7240	Approved
0.7261	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD3887	Approved
0.7253	Intermediate Similarity	NPD8434	Phase 2
0.7251	Intermediate Similarity	NPD5353	Approved
0.7248	Intermediate Similarity	NPD5536	Phase 2
0.7244	Intermediate Similarity	NPD6832	Phase 2
0.7241	Intermediate Similarity	NPD8127	Discontinued
0.7235	Intermediate Similarity	NPD6279	Approved
0.7235	Intermediate Similarity	NPD6280	Approved
0.7233	Intermediate Similarity	NPD6355	Discontinued
0.7233	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7232	Intermediate Similarity	NPD2163	Approved
0.7229	Intermediate Similarity	NPD2533	Approved
0.7229	Intermediate Similarity	NPD2534	Approved
0.7229	Intermediate Similarity	NPD2532	Approved
0.7229	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD1471	Phase 3
0.7219	Intermediate Similarity	NPD4380	Phase 2
0.7219	Intermediate Similarity	NPD7028	Phase 2
0.7216	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7209	Intermediate Similarity	NPD7768	Phase 2
0.7195	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD4110	Phase 3
0.7186	Intermediate Similarity	NPD1512	Approved
0.7181	Intermediate Similarity	NPD4420	Approved
0.7176	Intermediate Similarity	NPD6873	Phase 2
0.716	Intermediate Similarity	NPD2438	Suspended
0.716	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD6798	Discontinued
0.7151	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD5402	Approved
0.7126	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD3688	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD3146	Approved
0.7125	Intermediate Similarity	NPD230	Phase 1
0.7124	Intermediate Similarity	NPD1281	Approved
0.7117	Intermediate Similarity	NPD2353	Approved
0.7117	Intermediate Similarity	NPD2355	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD2798	Approved
0.7097	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7091	Intermediate Similarity	NPD7003	Approved
0.7091	Intermediate Similarity	NPD3750	Approved
0.7083	Intermediate Similarity	NPD6273	Approved
0.7078	Intermediate Similarity	NPD3972	Approved
0.7073	Intermediate Similarity	NPD1549	Phase 2
0.707	Intermediate Similarity	NPD9494	Approved
0.7063	Intermediate Similarity	NPD4060	Phase 1
0.7052	Intermediate Similarity	NPD5616	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD3267	Approved
0.7051	Intermediate Similarity	NPD3266	Approved
0.7045	Intermediate Similarity	NPD6959	Discontinued
0.7044	Intermediate Similarity	NPD3764	Approved
0.7039	Intermediate Similarity	NPD7177	Discontinued
0.7031	Intermediate Similarity	NPD5005	Approved
0.7031	Intermediate Similarity	NPD5006	Approved
0.7029	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7016	Intermediate Similarity	NPD4107	Approved
0.7013	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD6004	Phase 3
0.7012	Intermediate Similarity	NPD6005	Phase 3
0.7012	Intermediate Similarity	NPD6002	Phase 3
0.7012	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD1653	Approved
0.6994	Remote Similarity	NPD1510	Phase 2
0.6994	Remote Similarity	NPD1006	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6987	Remote Similarity	NPD1283	Approved
0.6987	Remote Similarity	NPD1876	Approved
0.6982	Remote Similarity	NPD5049	Phase 3
0.698	Remote Similarity	NPD1241	Discontinued
0.698	Remote Similarity	NPD5283	Phase 1
0.6978	Remote Similarity	NPD6765	Approved
0.6978	Remote Similarity	NPD6764	Approved
0.6978	Remote Similarity	NPD7039	Approved
0.6978	Remote Similarity	NPD7038	Approved
0.697	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD4307	Phase 2
0.6957	Remote Similarity	NPD1240	Approved
0.6957	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD5977	Approved
0.6954	Remote Similarity	NPD5978	Approved
0.6951	Remote Similarity	NPD2531	Phase 2
0.6946	Remote Similarity	NPD2354	Approved
0.6946	Remote Similarity	NPD6190	Approved
0.6944	Remote Similarity	NPD3751	Discontinued
0.6941	Remote Similarity	NPD5403	Approved
0.6937	Remote Similarity	NPD3268	Approved
0.6933	Remote Similarity	NPD7097	Phase 1
0.6928	Remote Similarity	NPD5585	Approved
0.6928	Remote Similarity	NPD5691	Approved
0.6928	Remote Similarity	NPD6674	Discontinued
0.6928	Remote Similarity	NPD1651	Approved
0.6928	Remote Similarity	NPD2800	Approved
0.6927	Remote Similarity	NPD4575	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD5953	Discontinued
0.6923	Remote Similarity	NPD5401	Approved
0.6914	Remote Similarity	NPD4947	Clinical (unspecified phase)
0.691	Remote Similarity	NPD3787	Discontinued
0.6909	Remote Similarity	NPD7266	Discontinued
0.6906	Remote Similarity	NPD7286	Phase 2
0.6898	Remote Similarity	NPD7235	Clinical (unspecified phase)
0.6894	Remote Similarity	NPD8032	Phase 2
0.6894	Remote Similarity	NPD6233	Phase 2
0.6891	Remote Similarity	NPD4482	Phase 3
0.689	Remote Similarity	NPD7033	Discontinued
0.6871	Remote Similarity	NPD1607	Approved
0.6863	Remote Similarity	NPD9545	Approved
0.6857	Remote Similarity	NPD2296	Approved
0.6848	Remote Similarity	NPD4477	Approved
0.6848	Remote Similarity	NPD1551	Phase 2
0.6848	Remote Similarity	NPD4476	Approved

Structure

CID261484 OpenBabel06191716062D 28 31 0 0 1 0 0 0 0 0999 V2000 13.3682 -1.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6362 -2.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5022 -0.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 11.6362 -1.1092 0.0000 C 0 0 1 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 10.7702 -0.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7702 0.3908 0.0000 O 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 3 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 16 1 0 0 0 0 6 8 2 0 0 0 0 6 16 1 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 25 1 0 0 0 0 11 16 2 0 0 0 0 11 18 1 0 0 0 0 12 17 2 0 0 0 0 12 22 1 0 0 0 0 13 18 1 0 0 0 0 13 21 2 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 2 1 6 0 0 0 15 23 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 19 28 1 0 0 0 0 20 22 2 0 0 0 0 20 26 1 0 0 0 0 21 28 1 0 0 0 0 22 27 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	56673143
ChEMBL	CHEMBL1834811
ZINC

Physicochemical Properties

Molecular Weight:	380.16
ALogP:	-0.7038
MLogP:	3.44
XLogP:	5.585
# Rotatable Bonds:	10
Polar Surface Area:	57.9
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	28

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