NPASS Natural Product

Natural Product: NPC198796

Natural Product ID:	NPC198796
Common Name:	Taiwanin E
IUPAC Name:	9-(1,3-benzodioxol-5-yl)-5-hydroxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Synonyms:	taiwanin E
Molecular Formula:	C20H12O7
Standard InCHIKey:	YYFMUDJSHVYJGD-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C20H12O7/c21-19-11-5-16-15(26-8-27-16)4-10(11)17(18-12(19)6-23-20(18)22)9-1-2-13-14(3-9)25-7-24-13/h1-5,21H,6-8H2
Canonical SMILES:	Oc1c2COC(=O)c2c(c2c1cc1OCOc1c2)c1ccc2c(c1)OCO2
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO16045	Justicia procumbens	Species	Acanthaceae	Eukaryota	PMID[8988600]
NPO24241	Taiwania cryptomerioides	Species	Cupressaceae	Eukaryota	HerDing*
NPO24241	Taiwania cryptomerioides	Species	Cupressaceae	Eukaryota	TCMID*

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	4
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	8000	nM	8988600
NPT71	Cell Line	HEK293	Homo sapiens	IC50	=	523700	nM	10.1007/s00044-011-9937-1
NPT91	Cell Line	KB	Homo sapiens	IC50	=	19700	nM	10.1007/s00044-011-9937-1
NPT660	Cell Line	SW480	Homo sapiens	IC50	>	100000	nM	10.1007/s00044-011-9937-1
NPT81	Cell Line	A549	Homo sapiens	IC50	=	53300	nM	10.1007/s00044-011-9937-1

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 NPC198796 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	320
0.1-0.2	1276
0.2-0.3	2250
0.3-0.4	5455
0.4-0.5	7463
0.5-0.6	2766
0.6-0.7	4633
0.7-0.8	6349
0.8-0.85	300
0.85-0.9	46
0.9-0.95	28
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9742	High Similarity	NPC116838
0.9742	High Similarity	NPC22130
0.961	High Similarity	NPC19600
0.9434	High Similarity	NPC474042
0.9434	High Similarity	NPC174734
0.9427	High Similarity	NPC15212
0.9419	High Similarity	NPC239113
0.9419	High Similarity	NPC115123
0.9416	High Similarity	NPC54179
0.9317	High Similarity	NPC117911
0.9264	High Similarity	NPC184624
0.9241	High Similarity	NPC78944
0.9236	High Similarity	NPC143328
0.9172	High Similarity	NPC473900
0.9172	High Similarity	NPC109765
0.9152	High Similarity	NPC196771
0.915	High Similarity	NPC181464
0.9114	High Similarity	NPC202495
0.9096	High Similarity	NPC35266
0.9091	High Similarity	NPC24193
0.9091	High Similarity	NPC193377
0.9085	High Similarity	NPC20114
0.9085	High Similarity	NPC471922
0.9085	High Similarity	NPC471921
0.9085	High Similarity	NPC292712
0.9085	High Similarity	NPC474075
0.9085	High Similarity	NPC114550
0.9085	High Similarity	NPC312006
0.9085	High Similarity	NPC471920
0.9085	High Similarity	NPC129930
0.9057	High Similarity	NPC474043
0.8987	High Similarity	NPC234730
0.8957	High Similarity	NPC471923
0.8917	High Similarity	NPC118332
0.891	High Similarity	NPC475722
0.8902	High Similarity	NPC473531
0.8902	High Similarity	NPC475453
0.8882	High Similarity	NPC167045
0.8882	High Similarity	NPC114120
0.8846	High Similarity	NPC127827
0.8827	High Similarity	NPC288149
0.882	High Similarity	NPC125713
0.8817	High Similarity	NPC161609
0.8817	High Similarity	NPC275690
0.8779	High Similarity	NPC286301
0.8779	High Similarity	NPC313063
0.8765	High Similarity	NPC96593
0.8743	High Similarity	NPC473697
0.8675	High Similarity	NPC311912
0.8675	High Similarity	NPC79322
0.8671	High Similarity	NPC261322
0.865	High Similarity	NPC474770
0.8642	High Similarity	NPC207584
0.8642	High Similarity	NPC167098
0.8642	High Similarity	NPC296044
0.8642	High Similarity	NPC181168
0.8642	High Similarity	NPC163527
0.8642	High Similarity	NPC115281
0.8642	High Similarity	NPC19947
0.8623	High Similarity	NPC88557
0.8598	High Similarity	NPC258322
0.8598	High Similarity	NPC191352
0.858	High Similarity	NPC32373
0.858	High Similarity	NPC237946
0.8571	High Similarity	NPC30009
0.8571	High Similarity	NPC103197
0.8554	High Similarity	NPC474301
0.8537	High Similarity	NPC91634
0.8537	High Similarity	NPC268718
0.8537	High Similarity	NPC47623
0.8537	High Similarity	NPC150943
0.8537	High Similarity	NPC65784
0.8535	High Similarity	NPC3982
0.8519	High Similarity	NPC472835
0.8503	High Similarity	NPC320471
0.8503	High Similarity	NPC83049
0.8503	High Similarity	NPC118162
0.8491	Intermediate Similarity	NPC177476
0.8491	Intermediate Similarity	NPC262455
0.8471	Intermediate Similarity	NPC471305
0.8466	Intermediate Similarity	NPC261090
0.8462	Intermediate Similarity	NPC52598
0.8452	Intermediate Similarity	NPC162851
0.8452	Intermediate Similarity	NPC246474
0.8452	Intermediate Similarity	NPC218092
0.8439	Intermediate Similarity	NPC208797
0.8439	Intermediate Similarity	NPC53680
0.8438	Intermediate Similarity	NPC300983
0.8438	Intermediate Similarity	NPC149505
0.8434	Intermediate Similarity	NPC144843
0.8434	Intermediate Similarity	NPC22324
0.8424	Intermediate Similarity	NPC119910
0.8424	Intermediate Similarity	NPC239818
0.8424	Intermediate Similarity	NPC218471
0.8395	Intermediate Similarity	NPC245948
0.8385	Intermediate Similarity	NPC13985
0.8385	Intermediate Similarity	NPC210642
0.8383	Intermediate Similarity	NPC477689
0.8383	Intermediate Similarity	NPC14294
0.8383	Intermediate Similarity	NPC116759
0.8373	Intermediate Similarity	NPC319749
0.8365	Intermediate Similarity	NPC65574
0.8365	Intermediate Similarity	NPC304687
0.8365	Intermediate Similarity	NPC101755
0.8365	Intermediate Similarity	NPC104024
0.8365	Intermediate Similarity	NPC80230
0.8364	Intermediate Similarity	NPC68619
0.8363	Intermediate Similarity	NPC316539
0.8354	Intermediate Similarity	NPC261484
0.8354	Intermediate Similarity	NPC301897
0.8344	Intermediate Similarity	NPC273578
0.8343	Intermediate Similarity	NPC471180
0.8333	Intermediate Similarity	NPC70320
0.8333	Intermediate Similarity	NPC104353
0.8323	Intermediate Similarity	NPC280778
0.8323	Intermediate Similarity	NPC19948
0.8323	Intermediate Similarity	NPC37220
0.8313	Intermediate Similarity	NPC470637
0.8304	Intermediate Similarity	NPC178737
0.8304	Intermediate Similarity	NPC471181
0.8303	Intermediate Similarity	NPC474990
0.8303	Intermediate Similarity	NPC76458
0.8303	Intermediate Similarity	NPC82733
0.8282	Intermediate Similarity	NPC3744
0.8282	Intermediate Similarity	NPC295646
0.8282	Intermediate Similarity	NPC137125
0.8274	Intermediate Similarity	NPC475865
0.8272	Intermediate Similarity	NPC119929
0.8266	Intermediate Similarity	NPC67629
0.8266	Intermediate Similarity	NPC79736
0.8263	Intermediate Similarity	NPC239890
0.8263	Intermediate Similarity	NPC469889
0.8263	Intermediate Similarity	NPC216916
0.8263	Intermediate Similarity	NPC100465
0.8263	Intermediate Similarity	NPC152424
0.8263	Intermediate Similarity	NPC209411
0.8263	Intermediate Similarity	NPC131905
0.8263	Intermediate Similarity	NPC99968
0.8261	Intermediate Similarity	NPC145569
0.8261	Intermediate Similarity	NPC216223
0.8256	Intermediate Similarity	NPC477881
0.8256	Intermediate Similarity	NPC199357
0.8253	Intermediate Similarity	NPC15764
0.825	Intermediate Similarity	NPC39361
0.825	Intermediate Similarity	NPC85734
0.825	Intermediate Similarity	NPC32058
0.8246	Intermediate Similarity	NPC477571
0.8246	Intermediate Similarity	NPC477572
0.8246	Intermediate Similarity	NPC477573
0.8235	Intermediate Similarity	NPC185498
0.8235	Intermediate Similarity	NPC234331
0.8232	Intermediate Similarity	NPC348849
0.8232	Intermediate Similarity	NPC178195
0.8225	Intermediate Similarity	NPC222531
0.8225	Intermediate Similarity	NPC477884
0.8222	Intermediate Similarity	NPC476358
0.8221	Intermediate Similarity	NPC267091
0.8221	Intermediate Similarity	NPC78505
0.8218	Intermediate Similarity	NPC47191
0.8218	Intermediate Similarity	NPC267549
0.8214	Intermediate Similarity	NPC42797
0.8214	Intermediate Similarity	NPC473445
0.821	Intermediate Similarity	NPC24425
0.8208	Intermediate Similarity	NPC469438
0.8204	Intermediate Similarity	NPC139876
0.8202	Intermediate Similarity	NPC205721
0.8199	Intermediate Similarity	NPC262804
0.8199	Intermediate Similarity	NPC40654
0.8198	Intermediate Similarity	NPC157522
0.8198	Intermediate Similarity	NPC469506
0.8187	Intermediate Similarity	NPC211309
0.8182	Intermediate Similarity	NPC80489
0.8182	Intermediate Similarity	NPC254163
0.8176	Intermediate Similarity	NPC258307
0.8176	Intermediate Similarity	NPC191158
0.8176	Intermediate Similarity	NPC29160
0.8176	Intermediate Similarity	NPC177644
0.8171	Intermediate Similarity	NPC240887
0.8171	Intermediate Similarity	NPC35544
0.8171	Intermediate Similarity	NPC104728
0.8171	Intermediate Similarity	NPC65591
0.8171	Intermediate Similarity	NPC470091
0.8171	Intermediate Similarity	NPC329161
0.8171	Intermediate Similarity	NPC178574
0.8166	Intermediate Similarity	NPC45943
0.8166	Intermediate Similarity	NPC291977
0.8166	Intermediate Similarity	NPC100420
0.8166	Intermediate Similarity	NPC110257
0.8161	Intermediate Similarity	NPC469397
0.8161	Intermediate Similarity	NPC472723
0.8161	Intermediate Similarity	NPC297574
0.8161	Intermediate Similarity	NPC473713
0.816	Intermediate Similarity	NPC164082
0.816	Intermediate Similarity	NPC32079
0.816	Intermediate Similarity	NPC243891
0.816	Intermediate Similarity	NPC303519
0.816	Intermediate Similarity	NPC477700
0.8155	Intermediate Similarity	NPC115624
0.8155	Intermediate Similarity	NPC309335
0.8155	Intermediate Similarity	NPC296540

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC198796 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	323
0.1-0.2	872
0.2-0.3	1564
0.3-0.4	2577
0.4-0.5	2040
0.5-0.6	1137
0.6-0.7	486
0.7-0.8	150
0.8-0.85	7
0.85-0.9	5
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8589	High Similarity	NPD6234	Discontinued
0.858	High Similarity	NPD4966	Approved
0.858	High Similarity	NPD4967	Phase 2
0.858	High Similarity	NPD4965	Approved
0.8545	High Similarity	NPD6232	Discontinued
0.8395	Intermediate Similarity	NPD37	Approved
0.8393	Intermediate Similarity	NPD7473	Discontinued
0.8354	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.8294	Intermediate Similarity	NPD5844	Phase 1
0.8235	Intermediate Similarity	NPD7228	Approved
0.8136	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8047	Intermediate Similarity	NPD7199	Phase 2
0.7975	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7953	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7943	Intermediate Similarity	NPD6559	Discontinued
0.7919	Intermediate Similarity	NPD3818	Discontinued
0.7917	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7865	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7853	Intermediate Similarity	NPD2533	Approved
0.7853	Intermediate Similarity	NPD2534	Approved
0.7853	Intermediate Similarity	NPD8312	Approved
0.7853	Intermediate Similarity	NPD8313	Approved
0.7853	Intermediate Similarity	NPD2532	Approved
0.7841	Intermediate Similarity	NPD7240	Approved
0.7806	Intermediate Similarity	NPD3764	Approved
0.7798	Intermediate Similarity	NPD1465	Phase 2
0.7771	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7709	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7665	Intermediate Similarity	NPD7458	Discontinued
0.7665	Intermediate Similarity	NPD3226	Approved
0.765	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7633	Intermediate Similarity	NPD1934	Approved
0.7619	Intermediate Similarity	NPD7680	Approved
0.7607	Intermediate Similarity	NPD3750	Approved
0.7607	Intermediate Similarity	NPD7003	Approved
0.7598	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7588	Intermediate Similarity	NPD8455	Phase 2
0.7588	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7578	Intermediate Similarity	NPD5404	Approved
0.7578	Intermediate Similarity	NPD5405	Approved
0.7578	Intermediate Similarity	NPD2935	Discontinued
0.7578	Intermediate Similarity	NPD5408	Approved
0.7578	Intermediate Similarity	NPD5406	Approved
0.7558	Intermediate Similarity	NPD3749	Approved
0.7546	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7531	Intermediate Similarity	NPD2346	Discontinued
0.753	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7529	Intermediate Similarity	NPD6959	Discontinued
0.7528	Intermediate Similarity	NPD7074	Phase 3
0.75	Intermediate Similarity	NPD3882	Suspended
0.75	Intermediate Similarity	NPD7768	Phase 2
0.7485	Intermediate Similarity	NPD7819	Suspended
0.7485	Intermediate Similarity	NPD2801	Approved
0.7472	Intermediate Similarity	NPD7054	Approved
0.7471	Intermediate Similarity	NPD5494	Approved
0.7444	Intermediate Similarity	NPD7685	Pre-registration
0.7442	Intermediate Similarity	NPD3817	Phase 2
0.743	Intermediate Similarity	NPD7472	Approved
0.7425	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7419	Intermediate Similarity	NPD1283	Approved
0.7407	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7405	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7401	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7401	Intermediate Similarity	NPD6166	Phase 2
0.7401	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD4628	Phase 3
0.7389	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7386	Intermediate Similarity	NPD7229	Phase 3
0.7378	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD1511	Approved
0.7356	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7354	Intermediate Similarity	NPD4420	Approved
0.7333	Intermediate Similarity	NPD6674	Discontinued
0.7333	Intermediate Similarity	NPD8151	Discontinued
0.7329	Intermediate Similarity	NPD447	Suspended
0.7329	Intermediate Similarity	NPD1933	Approved
0.7317	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7314	Intermediate Similarity	NPD919	Approved
0.731	Intermediate Similarity	NPD7028	Phase 2
0.731	Intermediate Similarity	NPD4380	Phase 2
0.7308	Intermediate Similarity	NPD7808	Phase 3
0.7301	Intermediate Similarity	NPD3748	Approved
0.7293	Intermediate Similarity	NPD6797	Phase 2
0.7288	Intermediate Similarity	NPD5710	Approved
0.7288	Intermediate Similarity	NPD5711	Approved
0.7278	Intermediate Similarity	NPD1512	Approved
0.7267	Intermediate Similarity	NPD7411	Suspended
0.7267	Intermediate Similarity	NPD2979	Phase 3
0.7259	Intermediate Similarity	NPD7783	Phase 2
0.7259	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7257	Intermediate Similarity	NPD7075	Discontinued
0.7256	Intermediate Similarity	NPD2438	Suspended
0.7256	Intermediate Similarity	NPD1551	Phase 2
0.7254	Intermediate Similarity	NPD7435	Discontinued
0.7253	Intermediate Similarity	NPD7251	Discontinued
0.7232	Intermediate Similarity	NPD8127	Discontinued
0.7226	Intermediate Similarity	NPD3705	Approved
0.7226	Intermediate Similarity	NPD1281	Approved
0.7222	Intermediate Similarity	NPD7177	Discontinued
0.7222	Intermediate Similarity	NPD3751	Discontinued
0.7222	Intermediate Similarity	NPD230	Phase 1
0.7219	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7207	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD5005	Approved
0.7202	Intermediate Similarity	NPD5006	Approved
0.7195	Intermediate Similarity	NPD1510	Phase 2
0.7193	Intermediate Similarity	NPD1653	Approved
0.7188	Intermediate Similarity	NPD6777	Approved
0.7188	Intermediate Similarity	NPD6781	Approved
0.7188	Intermediate Similarity	NPD6778	Approved
0.7188	Intermediate Similarity	NPD6776	Approved
0.7188	Intermediate Similarity	NPD6780	Approved
0.7188	Intermediate Similarity	NPD6779	Approved
0.7188	Intermediate Similarity	NPD6782	Approved
0.7186	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7184	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7182	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD6273	Approved
0.716	Intermediate Similarity	NPD4060	Phase 1
0.7143	Intermediate Similarity	NPD2313	Discontinued
0.7143	Intermediate Similarity	NPD6190	Approved
0.7143	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD1247	Approved
0.7128	Intermediate Similarity	NPD7871	Phase 2
0.7128	Intermediate Similarity	NPD7870	Phase 2
0.7113	Intermediate Similarity	NPD6823	Phase 2
0.711	Intermediate Similarity	NPD6599	Discontinued
0.7108	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD7266	Discontinued
0.7097	Intermediate Similarity	NPD4626	Approved
0.7095	Intermediate Similarity	NPD3787	Discontinued
0.7091	Intermediate Similarity	NPD2799	Discontinued
0.7091	Intermediate Similarity	NPD4308	Phase 3
0.7091	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7077	Intermediate Similarity	NPD7697	Approved
0.7077	Intermediate Similarity	NPD7698	Approved
0.7077	Intermediate Similarity	NPD7696	Phase 3
0.7073	Intermediate Similarity	NPD1607	Approved
0.7066	Intermediate Similarity	NPD1549	Phase 2
0.7065	Intermediate Similarity	NPD7039	Approved
0.7065	Intermediate Similarity	NPD7038	Approved
0.7059	Intermediate Similarity	NPD8150	Discontinued
0.7059	Intermediate Similarity	NPD7390	Discontinued
0.7056	Intermediate Similarity	NPD3926	Phase 2
0.7055	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD1613	Approved
0.7045	Intermediate Similarity	NPD5402	Approved
0.7044	Intermediate Similarity	NPD1470	Approved
0.7037	Intermediate Similarity	NPD6798	Discontinued
0.7035	Intermediate Similarity	NPD920	Approved
0.7035	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7035	Intermediate Similarity	NPD7874	Approved
0.7032	Intermediate Similarity	NPD5691	Approved
0.7029	Intermediate Similarity	NPD6801	Discontinued
0.7019	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7018	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7018	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD2344	Approved
0.7006	Intermediate Similarity	NPD1201	Approved
0.7005	Intermediate Similarity	NPD7999	Approved
0.6982	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6982	Remote Similarity	NPD4110	Phase 3
0.6982	Remote Similarity	NPD8166	Discontinued
0.698	Remote Similarity	NPD7930	Approved
0.6975	Remote Similarity	NPD3027	Phase 3
0.6975	Remote Similarity	NPD4625	Phase 3
0.6971	Remote Similarity	NPD6386	Approved
0.6971	Remote Similarity	NPD6385	Approved
0.6961	Remote Similarity	NPD5242	Approved
0.6959	Remote Similarity	NPD6799	Approved
0.6957	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD9494	Approved
0.6951	Remote Similarity	NPD1240	Approved
0.6946	Remote Similarity	NPD2531	Phase 2
0.6937	Remote Similarity	NPD1203	Approved
0.6937	Remote Similarity	NPD2797	Approved
0.6935	Remote Similarity	NPD7701	Phase 2
0.6933	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6927	Remote Similarity	NPD6535	Approved
0.6927	Remote Similarity	NPD6534	Approved
0.6923	Remote Similarity	NPD1651	Approved
0.6923	Remote Similarity	NPD2800	Approved
0.6909	Remote Similarity	NPD6355	Discontinued
0.6905	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD6002	Phase 3
0.6905	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD6005	Phase 3
0.6905	Remote Similarity	NPD6004	Phase 3
0.6901	Remote Similarity	NPD643	Clinical (unspecified phase)
0.689	Remote Similarity	NPD6233	Phase 2
0.6889	Remote Similarity	NPD6746	Phase 2
0.6878	Remote Similarity	NPD8434	Phase 2
0.6869	Remote Similarity	NPD8320	Phase 1
0.6869	Remote Similarity	NPD8319	Approved
0.6855	Remote Similarity	NPD1608	Approved
0.6854	Remote Similarity	NPD4288	Approved

Structure

CID198796 OpenBabel06191715582D 27 32 0 0 0 0 0 0 0 0999 V2000 0.5296 4.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 4.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 4.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9345 3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8005 3.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 5.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5296 3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0685 2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2617 4.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2617 3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0685 4.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9345 4.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0685 1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9345 1.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 1.1215 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 3.2127 4.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2127 2.7737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2764 5.5608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6776 4.7518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 9 1 0 0 0 0 2 13 1 0 0 0 0 3 9 2 0 0 0 0 3 14 1 0 0 0 0 4 10 2 0 0 0 0 4 15 1 0 0 0 0 5 11 2 0 0 0 0 5 16 1 0 0 0 0 6 12 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 19 1 0 0 0 0 12 18 1 0 0 0 0 12 19 2 0 0 0 0 13 14 2 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 16 2 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	493164
ChEMBL	CHEMBL468453
ZINC

Physicochemical Properties

Molecular Weight:	364.06
ALogP:	-1.1452
MLogP:	2.89
XLogP:	1.944
# Rotatable Bonds:	2
Polar Surface Area:	83.45
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	6
# Heavy Atoms:	27

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