NPASS Natural Product

Natural Product: NPC474158

Natural Product ID:	NPC474158
Common Name:	Rhinacanthin E
IUPAC Name:	dimethyl (2E)-2-(1,3-benzodioxol-5-ylmethylidene)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butanedioate
Synonyms:	Rhinacanthin E
Molecular Formula:	C23H22O9
Standard InCHIKey:	QOUBFZQTKRLGGJ-GIDUJCDVSA-N
Standard InCHI:	InChI=1S/C23H22O9/c1-26-19-9-14(10-20-21(19)32-12-31-20)7-16(23(25)28-3)15(22(24)27-2)6-13-4-5-17-18(8-13)30-11-29-17/h4-6,8-10,16H,7,11-12H2,1-3H3/b15-6+
Canonical SMILES:	COC(=O)/C(=C/c1ccc2c(c1)OCO2)/C(C(=O)OC)Cc1cc(OC)c2c(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	Collection Time	Reference
NPO3049	Rhinacanthus nasutus	Species	Acanthaceae	Eukaryota				PMID[9214738]

Biological Activity

Activity Type	# Activity
EC50	2
IC50	2
Others	2

Activity Type	# Activity
Cell Line	2
Organism	2
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	1.7	ug/ml	17624791
NPT2	Others	Unspecified		Ratio IC50/EC50	=	26		18591275
NPT189	Cell Line	Vero	Chlorocebus aethiops	IC50	=	17	ug/ml	18591275
NPT616	Cell Line	MDCK	Canis lupus familiaris	IC50	=	44	ug/ml	20713679
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	7.4	ug/ml	18591275
NPT2	Others	Unspecified		Ratio IC50/EC50	=	15		16038541

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 NPC474158 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	273
0.1-0.2	1156
0.2-0.3	2311
0.3-0.4	5625
0.4-0.5	7535
0.5-0.6	2983
0.6-0.7	5412
0.7-0.8	5056
0.8-0.85	413
0.85-0.9	108
0.9-0.95	15
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.971	High Similarity	NPC474288
0.95	High Similarity	NPC475000
0.9366	High Similarity	NPC193779
0.9357	High Similarity	NPC210354
0.9357	High Similarity	NPC176586
0.9357	High Similarity	NPC40237
0.9357	High Similarity	NPC151423
0.9225	High Similarity	NPC218841
0.9225	High Similarity	NPC177644
0.9225	High Similarity	NPC92693
0.9225	High Similarity	NPC191158
0.9178	High Similarity	NPC32079
0.9122	High Similarity	NPC348849
0.9122	High Similarity	NPC178195
0.9048	High Similarity	NPC477700
0.9041	High Similarity	NPC477698
0.9	High Similarity	NPC11453
0.8986	High Similarity	NPC104353
0.8986	High Similarity	NPC56184
0.8929	High Similarity	NPC72796
0.8929	High Similarity	NPC44245
0.8929	High Similarity	NPC211386
0.8919	High Similarity	NPC303519
0.8919	High Similarity	NPC13985
0.8919	High Similarity	NPC210642
0.8919	High Similarity	NPC164082
0.8912	High Similarity	NPC145569
0.8912	High Similarity	NPC216223
0.8912	High Similarity	NPC477695
0.8912	High Similarity	NPC474965
0.8912	High Similarity	NPC293757
0.8912	High Similarity	NPC174512
0.8912	High Similarity	NPC668
0.8904	High Similarity	NPC304687
0.8904	High Similarity	NPC65574
0.8904	High Similarity	NPC80230
0.8904	High Similarity	NPC101755
0.8904	High Similarity	NPC104024
0.8865	High Similarity	NPC102260
0.8865	High Similarity	NPC143895
0.8865	High Similarity	NPC230968
0.8859	High Similarity	NPC477699
0.8851	High Similarity	NPC149505
0.8844	High Similarity	NPC40654
0.8844	High Similarity	NPC262804
0.8808	High Similarity	NPC254163
0.88	High Similarity	NPC308555
0.8792	High Similarity	NPC474975
0.8786	High Similarity	NPC205915
0.8784	High Similarity	NPC177476
0.8784	High Similarity	NPC262455
0.8784	High Similarity	NPC85141
0.8766	High Similarity	NPC258322
0.8766	High Similarity	NPC209411
0.8766	High Similarity	NPC191352
0.8766	High Similarity	NPC239890
0.8742	High Similarity	NPC136757
0.8742	High Similarity	NPC273578
0.871	High Similarity	NPC61141
0.8707	High Similarity	NPC87295
0.8701	High Similarity	NPC474770
0.8699	High Similarity	NPC15743
0.8693	High Similarity	NPC474990
0.869	High Similarity	NPC287124
0.8652	High Similarity	NPC136750
0.8652	High Similarity	NPC266848
0.8649	High Similarity	NPC153620
0.8649	High Similarity	NPC24257
0.8643	High Similarity	NPC192255
0.8636	High Similarity	NPC325122
0.8627	High Similarity	NPC32373
0.8627	High Similarity	NPC477380
0.8627	High Similarity	NPC237946
0.8609	High Similarity	NPC220577
0.8609	High Similarity	NPC476434
0.8601	High Similarity	NPC209229
0.86	High Similarity	NPC316989
0.86	High Similarity	NPC475170
0.8592	High Similarity	NPC19890
0.8592	High Similarity	NPC110958
0.8591	High Similarity	NPC327352
0.8591	High Similarity	NPC198129
0.8591	High Similarity	NPC252281
0.8591	High Similarity	NPC477375
0.859	High Similarity	NPC76687
0.8582	High Similarity	NPC261812
0.8582	High Similarity	NPC65183
0.8582	High Similarity	NPC72046
0.8581	High Similarity	NPC224687
0.8581	High Similarity	NPC296575
0.8581	High Similarity	NPC96593
0.8581	High Similarity	NPC3982
0.8581	High Similarity	NPC213482
0.8571	High Similarity	NPC477701
0.8571	High Similarity	NPC166884
0.8571	High Similarity	NPC141569
0.8571	High Similarity	NPC207584
0.8571	High Similarity	NPC477885
0.8571	High Similarity	NPC19947
0.8562	High Similarity	NPC46180
0.8562	High Similarity	NPC234730
0.8553	High Similarity	NPC245948
0.8543	High Similarity	NPC163002
0.8542	High Similarity	NPC166184
0.8533	High Similarity	NPC125570
0.8533	High Similarity	NPC477374
0.8533	High Similarity	NPC322426
0.8533	High Similarity	NPC477376
0.8533	High Similarity	NPC472567
0.8531	High Similarity	NPC148893
0.8531	High Similarity	NPC189474
0.8531	High Similarity	NPC25333
0.8531	High Similarity	NPC49235
0.8531	High Similarity	NPC150534
0.8526	High Similarity	NPC319749
0.8526	High Similarity	NPC288149
0.8516	High Similarity	NPC125713
0.8516	High Similarity	NPC474043
0.8514	High Similarity	NPC477702
0.8503	High Similarity	NPC106920
0.8503	High Similarity	NPC273657
0.8503	High Similarity	NPC477696
0.8503	High Similarity	NPC470811
0.8503	High Similarity	NPC477697
0.85	High Similarity	NPC476748
0.8497	Intermediate Similarity	NPC198461
0.8497	Intermediate Similarity	NPC57211
0.8497	Intermediate Similarity	NPC30009
0.8497	Intermediate Similarity	NPC478213
0.8497	Intermediate Similarity	NPC103197
0.8497	Intermediate Similarity	NPC312763
0.8493	Intermediate Similarity	NPC51681
0.8491	Intermediate Similarity	NPC79322
0.8472	Intermediate Similarity	NPC121651
0.8471	Intermediate Similarity	NPC280778
0.8467	Intermediate Similarity	NPC304821
0.8462	Intermediate Similarity	NPC150943
0.8462	Intermediate Similarity	NPC31530
0.8462	Intermediate Similarity	NPC119910
0.8462	Intermediate Similarity	NPC91634
0.8462	Intermediate Similarity	NPC268718
0.8456	Intermediate Similarity	NPC472560
0.8456	Intermediate Similarity	NPC212890
0.8456	Intermediate Similarity	NPC321696
0.8456	Intermediate Similarity	NPC321958
0.8452	Intermediate Similarity	NPC163527
0.8452	Intermediate Similarity	NPC115281
0.8452	Intermediate Similarity	NPC181168
0.8446	Intermediate Similarity	NPC50696
0.8442	Intermediate Similarity	NPC188962
0.8442	Intermediate Similarity	NPC42871
0.8442	Intermediate Similarity	NPC202249
0.8442	Intermediate Similarity	NPC476363
0.8435	Intermediate Similarity	NPC52664
0.8431	Intermediate Similarity	NPC473236
0.8431	Intermediate Similarity	NPC474514
0.8431	Intermediate Similarity	NPC153008
0.8431	Intermediate Similarity	NPC148497
0.8431	Intermediate Similarity	NPC52623
0.8431	Intermediate Similarity	NPC144162
0.8431	Intermediate Similarity	NPC477377
0.8418	Intermediate Similarity	NPC475865
0.8414	Intermediate Similarity	NPC185908
0.8414	Intermediate Similarity	NPC283949
0.8414	Intermediate Similarity	NPC14022
0.8408	Intermediate Similarity	NPC100465
0.8408	Intermediate Similarity	NPC115624
0.8408	Intermediate Similarity	NPC152424
0.84	Intermediate Similarity	NPC25496
0.8395	Intermediate Similarity	NPC474568
0.8392	Intermediate Similarity	NPC196937
0.8389	Intermediate Similarity	NPC318286
0.8389	Intermediate Similarity	NPC327651
0.8387	Intermediate Similarity	NPC239113
0.8387	Intermediate Similarity	NPC301897
0.8387	Intermediate Similarity	NPC261484
0.8387	Intermediate Similarity	NPC115123
0.8387	Intermediate Similarity	NPC473900
0.8378	Intermediate Similarity	NPC76415
0.8378	Intermediate Similarity	NPC218510
0.8367	Intermediate Similarity	NPC282291
0.8367	Intermediate Similarity	NPC312199
0.8367	Intermediate Similarity	NPC166137
0.8366	Intermediate Similarity	NPC475229
0.8366	Intermediate Similarity	NPC279061
0.8366	Intermediate Similarity	NPC95498
0.8366	Intermediate Similarity	NPC477378
0.8366	Intermediate Similarity	NPC246566
0.8365	Intermediate Similarity	NPC477884
0.8357	Intermediate Similarity	NPC223807
0.8356	Intermediate Similarity	NPC470962
0.8356	Intermediate Similarity	NPC113550
0.8355	Intermediate Similarity	NPC158635
0.8355	Intermediate Similarity	NPC229882
0.8355	Intermediate Similarity	NPC177830
0.8345	Intermediate Similarity	NPC32189
0.8344	Intermediate Similarity	NPC470637
0.8344	Intermediate Similarity	NPC218471
0.8344	Intermediate Similarity	NPC239818
0.8333	Intermediate Similarity	NPC145769

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC474158 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	281
0.1-0.2	877
0.2-0.3	1448
0.3-0.4	2742
0.4-0.5	2010
0.5-0.6	1202
0.6-0.7	476
0.7-0.8	115
0.8-0.85	4
0.85-0.9	6
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8973	High Similarity	NPD6980	Clinical (unspecified phase)
0.8627	High Similarity	NPD4967	Phase 2
0.8627	High Similarity	NPD4965	Approved
0.8627	High Similarity	NPD4966	Approved
0.8553	High Similarity	NPD37	Approved
0.8516	High Similarity	NPD6234	Discontinued
0.8389	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.8176	Intermediate Similarity	NPD7199	Phase 2
0.8148	Intermediate Similarity	NPD7228	Approved
0.8075	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7952	Intermediate Similarity	NPD7240	Approved
0.7927	Intermediate Similarity	NPD3818	Discontinued
0.7791	Intermediate Similarity	NPD6232	Discontinued
0.7778	Intermediate Similarity	NPD5494	Approved
0.7758	Intermediate Similarity	NPD7473	Discontinued
0.775	Intermediate Similarity	NPD3817	Phase 2
0.7702	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7698	Intermediate Similarity	NPD5536	Phase 2
0.7676	Intermediate Similarity	NPD3705	Approved
0.7661	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7636	Intermediate Similarity	NPD5242	Approved
0.7636	Intermediate Similarity	NPD3926	Phase 2
0.7622	Intermediate Similarity	NPD2981	Phase 2
0.7619	Intermediate Similarity	NPD3027	Phase 3
0.7602	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7593	Intermediate Similarity	NPD3882	Suspended
0.7569	Intermediate Similarity	NPD2983	Phase 2
0.7569	Intermediate Similarity	NPD2982	Phase 2
0.7536	Intermediate Similarity	NPD5283	Phase 1
0.7533	Intermediate Similarity	NPD1933	Approved
0.7531	Intermediate Similarity	NPD5353	Approved
0.7515	Intermediate Similarity	NPD7074	Phase 3
0.75	Intermediate Similarity	NPD919	Approved
0.75	Intermediate Similarity	NPD7028	Phase 2
0.7485	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD1653	Approved
0.7483	Intermediate Similarity	NPD3018	Phase 2
0.7469	Intermediate Similarity	NPD2801	Approved
0.7456	Intermediate Similarity	NPD7054	Approved
0.7453	Intermediate Similarity	NPD6386	Approved
0.7453	Intermediate Similarity	NPD6385	Approved
0.7452	Intermediate Similarity	NPD4357	Discontinued
0.745	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7427	Intermediate Similarity	NPD7685	Pre-registration
0.7427	Intermediate Similarity	NPD6559	Discontinued
0.7417	Intermediate Similarity	NPD230	Phase 1
0.7412	Intermediate Similarity	NPD7472	Approved
0.7407	Intermediate Similarity	NPD1934	Approved
0.7403	Intermediate Similarity	NPD7266	Discontinued
0.7386	Intermediate Similarity	NPD3748	Approved
0.7372	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7362	Intermediate Similarity	NPD1465	Phase 2
0.7353	Intermediate Similarity	NPD5844	Phase 1
0.7342	Intermediate Similarity	NPD6799	Approved
0.7338	Intermediate Similarity	NPD2935	Discontinued
0.7333	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD6190	Approved
0.7305	Intermediate Similarity	NPD1247	Approved
0.7293	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7292	Intermediate Similarity	NPD17	Approved
0.7283	Intermediate Similarity	NPD7808	Phase 3
0.7268	Intermediate Similarity	NPD5005	Approved
0.7268	Intermediate Similarity	NPD5006	Approved
0.7267	Intermediate Similarity	NPD6797	Phase 2
0.7261	Intermediate Similarity	NPD4110	Phase 3
0.7261	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD7819	Suspended
0.7256	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7228	Intermediate Similarity	NPD7680	Approved
0.7226	Intermediate Similarity	NPD2438	Suspended
0.7226	Intermediate Similarity	NPD2796	Approved
0.7225	Intermediate Similarity	NPD7251	Discontinued
0.7212	Intermediate Similarity	NPD5402	Approved
0.7205	Intermediate Similarity	NPD920	Approved
0.7202	Intermediate Similarity	NPD8127	Discontinued
0.7192	Intermediate Similarity	NPD1281	Approved
0.719	Intermediate Similarity	NPD447	Suspended
0.7178	Intermediate Similarity	NPD6599	Discontinued
0.7176	Intermediate Similarity	NPD6166	Phase 2
0.7176	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7168	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7162	Intermediate Similarity	NPD1876	Approved
0.7152	Intermediate Similarity	NPD3750	Approved
0.7152	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD4628	Phase 3
0.7143	Intermediate Similarity	NPD1608	Approved
0.7143	Intermediate Similarity	NPD4420	Approved
0.7134	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD6873	Phase 2
0.7126	Intermediate Similarity	NPD7075	Discontinued
0.7125	Intermediate Similarity	NPD1511	Approved
0.7124	Intermediate Similarity	NPD1240	Approved
0.7124	Intermediate Similarity	NPD2979	Phase 3
0.7105	Intermediate Similarity	NPD1296	Phase 2
0.7091	Intermediate Similarity	NPD6801	Discontinued
0.7089	Intermediate Similarity	NPD1243	Approved
0.7086	Intermediate Similarity	NPD6832	Phase 2
0.7086	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD2532	Approved
0.7081	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD2534	Approved
0.7081	Intermediate Similarity	NPD2533	Approved
0.7078	Intermediate Similarity	NPD6355	Discontinued
0.7073	Intermediate Similarity	NPD4380	Phase 2
0.7059	Intermediate Similarity	NPD7229	Phase 3
0.7051	Intermediate Similarity	NPD1510	Phase 2
0.7047	Intermediate Similarity	NPD1283	Approved
0.7037	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD1512	Approved
0.7032	Intermediate Similarity	NPD1607	Approved
0.703	Intermediate Similarity	NPD7411	Suspended
0.7024	Intermediate Similarity	NPD6971	Discontinued
0.702	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD5297	Approved
0.7013	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD1613	Approved
0.7012	Intermediate Similarity	NPD7458	Discontinued
0.7006	Intermediate Similarity	NPD3539	Phase 1
0.7	Intermediate Similarity	NPD2797	Approved
0.7	Intermediate Similarity	NPD3267	Approved
0.7	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD3266	Approved
0.6994	Remote Similarity	NPD5403	Approved
0.6993	Remote Similarity	NPD3764	Approved
0.6987	Remote Similarity	NPD7097	Phase 1
0.6986	Remote Similarity	NPD1651	Approved
0.6986	Remote Similarity	NPD9268	Approved
0.6986	Remote Similarity	NPD1357	Approved
0.6986	Remote Similarity	NPD5585	Approved
0.6978	Remote Similarity	NPD1358	Approved
0.6975	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6975	Remote Similarity	NPD5401	Approved
0.6968	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD5019	Clinical (unspecified phase)
0.6962	Remote Similarity	NPD3540	Phase 1
0.6961	Remote Similarity	NPD7296	Approved
0.6957	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD7124	Phase 2
0.6954	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD2798	Approved
0.6948	Remote Similarity	NPD6233	Phase 2
0.6946	Remote Similarity	NPD5563	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD8455	Phase 2
0.6944	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD2799	Discontinued
0.6933	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD2492	Phase 1
0.6923	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6913	Remote Similarity	NPD9269	Phase 2
0.6913	Remote Similarity	NPD3972	Approved
0.6909	Remote Similarity	NPD6055	Clinical (unspecified phase)
0.6908	Remote Similarity	NPD9494	Approved
0.6906	Remote Similarity	NPD3134	Approved
0.6903	Remote Similarity	NPD943	Approved
0.6899	Remote Similarity	NPD1551	Phase 2
0.6897	Remote Similarity	NPD3751	Discontinued
0.6894	Remote Similarity	NPD5084	Clinical (unspecified phase)
0.6892	Remote Similarity	NPD3847	Discontinued
0.6883	Remote Similarity	NPD6798	Discontinued
0.6883	Remote Similarity	NPD3268	Approved
0.6875	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD3688	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD3146	Approved
0.6868	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6864	Remote Similarity	NPD7768	Phase 2
0.6855	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6854	Remote Similarity	NPD7281	Phase 3
0.6854	Remote Similarity	NPD7280	Phase 3
0.6853	Remote Similarity	NPD5535	Approved
0.6846	Remote Similarity	NPD422	Phase 1
0.6839	Remote Similarity	NPD8032	Phase 2
0.6824	Remote Similarity	NPD3749	Approved
0.6818	Remote Similarity	NPD7095	Approved
0.6813	Remote Similarity	NPD1549	Phase 2
0.6807	Remote Similarity	NPD3226	Approved
0.6806	Remote Similarity	NPD1241	Discontinued
0.6805	Remote Similarity	NPD5978	Approved
0.6805	Remote Similarity	NPD5977	Approved
0.6798	Remote Similarity	NPD7549	Discontinued
0.6795	Remote Similarity	NPD4307	Phase 2
0.6792	Remote Similarity	NPD2531	Phase 2
0.6772	Remote Similarity	NPD6111	Discontinued
0.6768	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6768	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD3787	Discontinued
0.676	Remote Similarity	NPD8313	Approved
0.676	Remote Similarity	NPD8312	Approved
0.6758	Remote Similarity	NPD7235	Clinical (unspecified phase)
0.6757	Remote Similarity	NPD5691	Approved
0.6755	Remote Similarity	NPD4359	Approved
0.6753	Remote Similarity	NPD4908	Phase 1
0.6753	Remote Similarity	NPD1008	Clinical (unspecified phase)
0.6753	Remote Similarity	NPD7827	Phase 1
0.675	Remote Similarity	NPD6002	Phase 3
0.675	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.675	Remote Similarity	NPD6005	Phase 3

Structure

NPC474158 OpenBabel07101719142D 32 35 0 0 1 0 0 0 0 0999 V2000 0.9511 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 -4.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -4.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0787 1.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -2.8090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2812 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -4.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -4.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 -4.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -4.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 1.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 0.3601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 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 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 17 1 0 0 0 0 6 13 1 0 0 0 0 6 15 2 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 13 2 0 0 0 0 8 18 1 0 0 0 0 9 14 2 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 20 2 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 21 2 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 22 24 2 0 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 23 28 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10366055
ChEMBL	CHEMBL463086
ZINC

Physicochemical Properties

Molecular Weight:	442.13
ALogP:	-0.1861
MLogP:	3
XLogP:	2.72
# Rotatable Bonds:	12
Polar Surface Area:	98.75
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	32

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