NPASS Natural Product

Natural Product: NPC474288

Natural Product ID:	NPC474288
Common Name:	Rhinacanthin F
IUPAC Name:	dimethyl 2-(1,3-benzodioxol-5-ylmethyl)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butanedioate
Synonyms:	Rhinacanthin F
Molecular Formula:	C23H24O9
Standard InCHIKey:	KTVCMDZMYIVGEN-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C23H24O9/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/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3
Canonical SMILES:	COC(=O)C(C(C(=O)OC)Cc1ccc2c(c1)OCO2)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	<	0.94	ug/ml	22360639
NPT616	Cell Line	MDCK	Canis lupus familiaris	IC50	=	17	ug/ml	18715034
NPT742	Organism	Influenza A virus	Influenza A virus	EC50	=	3.1	ug/ml	18715034
NPT2	Others	Unspecified		Ratio IC50/EC50	>	18		26358281
NPT189	Cell Line	Vero	Chlorocebus aethiops	IC50	=	4.4	ug/ml	23558238
NPT2	Others	Unspecified		Ratio IC50/EC50	=	6.8		25988621

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 NPC474288 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	265
0.1-0.2	1151
0.2-0.3	2198
0.3-0.4	5669
0.4-0.5	7755
0.5-0.6	2888
0.6-0.7	5975
0.7-0.8	4471
0.8-0.85	352
0.85-0.9	124
0.9-0.95	36
0.95-1	5

Similarity Score	Similarity Level	Natural Product ID
0.971	High Similarity	NPC474158
0.9635	High Similarity	NPC210354
0.9635	High Similarity	NPC40237
0.9635	High Similarity	NPC176586
0.9635	High Similarity	NPC151423
0.9496	High Similarity	NPC218841
0.9496	High Similarity	NPC92693
0.9496	High Similarity	NPC475000
0.9496	High Similarity	NPC177644
0.9496	High Similarity	NPC191158
0.9362	High Similarity	NPC193779
0.9301	High Similarity	NPC477698
0.927	High Similarity	NPC11453
0.9241	High Similarity	NPC56184
0.9197	High Similarity	NPC72796
0.9197	High Similarity	NPC44245
0.9197	High Similarity	NPC211386
0.9172	High Similarity	NPC303519
0.9172	High Similarity	NPC164082
0.9172	High Similarity	NPC210642
0.9172	High Similarity	NPC13985
0.9167	High Similarity	NPC668
0.9167	High Similarity	NPC174512
0.9167	High Similarity	NPC477695
0.9167	High Similarity	NPC474965
0.9167	High Similarity	NPC293757
0.9167	High Similarity	NPC145569
0.9167	High Similarity	NPC216223
0.9161	High Similarity	NPC304687
0.9161	High Similarity	NPC101755
0.9161	High Similarity	NPC104024
0.9161	High Similarity	NPC65574
0.9161	High Similarity	NPC80230
0.913	High Similarity	NPC143895
0.911	High Similarity	NPC477699
0.9103	High Similarity	NPC149505
0.9051	High Similarity	NPC205915
0.9041	High Similarity	NPC477700
0.9041	High Similarity	NPC474975
0.9034	High Similarity	NPC177476
0.9034	High Similarity	NPC262455
0.8986	High Similarity	NPC136757
0.8986	High Similarity	NPC348849
0.8986	High Similarity	NPC273578
0.8986	High Similarity	NPC178195
0.8958	High Similarity	NPC87295
0.8944	High Similarity	NPC287124
0.8913	High Similarity	NPC136750
0.8913	High Similarity	NPC266848
0.8912	High Similarity	NPC32079
0.8905	High Similarity	NPC192255
0.8867	High Similarity	NPC237946
0.8867	High Similarity	NPC32373
0.8857	High Similarity	NPC209229
0.8851	High Similarity	NPC104353
0.8849	High Similarity	NPC19890
0.8849	High Similarity	NPC110958
0.8841	High Similarity	NPC65183
0.8841	High Similarity	NPC261812
0.8841	High Similarity	NPC72046
0.8836	High Similarity	NPC262804
0.8836	High Similarity	NPC40654
0.8828	High Similarity	NPC3982
0.8819	High Similarity	NPC166884
0.8819	High Similarity	NPC141569
0.8819	High Similarity	NPC477701
0.8816	High Similarity	NPC96593
0.8808	High Similarity	NPC19947
0.8808	High Similarity	NPC207584
0.8792	High Similarity	NPC245948
0.8786	High Similarity	NPC49235
0.8786	High Similarity	NPC148893
0.8786	High Similarity	NPC150534
0.8786	High Similarity	NPC25333
0.8786	High Similarity	NPC189474
0.8776	High Similarity	NPC125570
0.8759	High Similarity	NPC476748
0.8759	High Similarity	NPC477702
0.8758	High Similarity	NPC288149
0.875	High Similarity	NPC470811
0.875	High Similarity	NPC477697
0.875	High Similarity	NPC477696
0.875	High Similarity	NPC273657
0.875	High Similarity	NPC106920
0.8733	High Similarity	NPC30009
0.8733	High Similarity	NPC103197
0.8723	High Similarity	NPC121651
0.8714	High Similarity	NPC31530
0.8707	High Similarity	NPC304821
0.8699	High Similarity	NPC212890
0.8699	High Similarity	NPC321958
0.8699	High Similarity	NPC321696
0.8693	High Similarity	NPC268718
0.8693	High Similarity	NPC150943
0.8693	High Similarity	NPC91634
0.8693	High Similarity	NPC119910
0.8684	High Similarity	NPC163527
0.8684	High Similarity	NPC181168
0.8684	High Similarity	NPC115281
0.8681	High Similarity	NPC52664
0.8675	High Similarity	NPC254163
0.8667	High Similarity	NPC473236
0.8667	High Similarity	NPC474514
0.8667	High Similarity	NPC308555
0.8662	High Similarity	NPC283949
0.8662	High Similarity	NPC185908
0.8662	High Similarity	NPC14022
0.8649	High Similarity	NPC85141
0.8643	High Similarity	NPC196937
0.8636	High Similarity	NPC152424
0.8636	High Similarity	NPC191352
0.8636	High Similarity	NPC115624
0.8636	High Similarity	NPC209411
0.8636	High Similarity	NPC239890
0.8636	High Similarity	NPC100465
0.8636	High Similarity	NPC258322
0.863	High Similarity	NPC327651
0.863	High Similarity	NPC318286
0.8621	High Similarity	NPC76415
0.8621	High Similarity	NPC218510
0.8613	High Similarity	NPC223807
0.8611	High Similarity	NPC166137
0.8611	High Similarity	NPC282291
0.8611	High Similarity	NPC312199
0.8601	High Similarity	NPC113550
0.8592	High Similarity	NPC102260
0.8592	High Similarity	NPC230968
0.8592	High Similarity	NPC32189
0.8591	High Similarity	NPC475170
0.8591	High Similarity	NPC158635
0.8591	High Similarity	NPC229882
0.8581	High Similarity	NPC61141
0.8571	High Similarity	NPC474770
0.8571	High Similarity	NPC7744
0.8571	High Similarity	NPC470637
0.8562	High Similarity	NPC474990
0.8562	High Similarity	NPC474036
0.8562	High Similarity	NPC15743
0.8562	High Similarity	NPC143092
0.8562	High Similarity	NPC326144
0.8562	High Similarity	NPC18211
0.8553	High Similarity	NPC186316
0.8553	High Similarity	NPC234730
0.8551	High Similarity	NPC226862
0.8551	High Similarity	NPC158471
0.8551	High Similarity	NPC165128
0.8551	High Similarity	NPC281864
0.8551	High Similarity	NPC328682
0.8551	High Similarity	NPC57119
0.8551	High Similarity	NPC54321
0.8551	High Similarity	NPC82862
0.8551	High Similarity	NPC222127
0.8542	High Similarity	NPC56091
0.8542	High Similarity	NPC46591
0.8542	High Similarity	NPC226547
0.8533	High Similarity	NPC163002
0.8526	High Similarity	NPC116759
0.8526	High Similarity	NPC14294
0.8523	High Similarity	NPC472567
0.8511	High Similarity	NPC1474
0.8506	High Similarity	NPC325122
0.8506	High Similarity	NPC474043
0.8503	High Similarity	NPC223185
0.85	High Similarity	NPC227160
0.85	High Similarity	NPC82111
0.8497	Intermediate Similarity	NPC477380
0.8497	Intermediate Similarity	NPC478055
0.8483	Intermediate Similarity	NPC218092
0.8483	Intermediate Similarity	NPC246474
0.8483	Intermediate Similarity	NPC162851
0.8478	Intermediate Similarity	NPC473092
0.8478	Intermediate Similarity	NPC8050
0.8478	Intermediate Similarity	NPC473093
0.8477	Intermediate Similarity	NPC476434
0.8477	Intermediate Similarity	NPC220577
0.8472	Intermediate Similarity	NPC9068
0.8471	Intermediate Similarity	NPC222531
0.8467	Intermediate Similarity	NPC316989
0.8467	Intermediate Similarity	NPC473989
0.8462	Intermediate Similarity	NPC76687
0.8456	Intermediate Similarity	NPC252281
0.8456	Intermediate Similarity	NPC327352
0.8456	Intermediate Similarity	NPC198129
0.8456	Intermediate Similarity	NPC477375
0.8451	Intermediate Similarity	NPC256776
0.8451	Intermediate Similarity	NPC145722
0.8451	Intermediate Similarity	NPC185680
0.8446	Intermediate Similarity	NPC472560
0.8444	Intermediate Similarity	NPC301641
0.8444	Intermediate Similarity	NPC80241
0.8442	Intermediate Similarity	NPC477885
0.8435	Intermediate Similarity	NPC27159
0.8431	Intermediate Similarity	NPC202249
0.8431	Intermediate Similarity	NPC238834
0.8431	Intermediate Similarity	NPC42871
0.8431	Intermediate Similarity	NPC188962
0.8429	Intermediate Similarity	NPC233224
0.8429	Intermediate Similarity	NPC63574
0.8429	Intermediate Similarity	NPC271208
0.8425	Intermediate Similarity	NPC472562

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC474288 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	275
0.1-0.2	881
0.2-0.3	1437
0.3-0.4	2723
0.4-0.5	1995
0.5-0.6	1216
0.6-0.7	516
0.7-0.8	107
0.8-0.85	5
0.85-0.9	6
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8867	High Similarity	NPD4967	Phase 2
0.8867	High Similarity	NPD4966	Approved
0.8867	High Similarity	NPD4965	Approved
0.8792	High Similarity	NPD37	Approved
0.875	High Similarity	NPD6234	Discontinued
0.8707	High Similarity	NPD6980	Clinical (unspecified phase)
0.8397	Intermediate Similarity	NPD7199	Phase 2
0.8365	Intermediate Similarity	NPD7228	Approved
0.8291	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.8255	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.816	Intermediate Similarity	NPD7240	Approved
0.7914	Intermediate Similarity	NPD3705	Approved
0.7798	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD5283	Phase 1
0.7778	Intermediate Similarity	NPD6232	Discontinued
0.7744	Intermediate Similarity	NPD7473	Discontinued
0.773	Intermediate Similarity	NPD2981	Phase 2
0.7724	Intermediate Similarity	NPD3027	Phase 3
0.7697	Intermediate Similarity	NPD3818	Discontinued
0.7676	Intermediate Similarity	NPD2983	Phase 2
0.7676	Intermediate Similarity	NPD2982	Phase 2
0.7654	Intermediate Similarity	NPD5494	Approved
0.7625	Intermediate Similarity	NPD3817	Phase 2
0.7586	Intermediate Similarity	NPD3018	Phase 2
0.7551	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7544	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7518	Intermediate Similarity	NPD17	Approved
0.7515	Intermediate Similarity	NPD3926	Phase 2
0.7515	Intermediate Similarity	NPD5242	Approved
0.7484	Intermediate Similarity	NPD7028	Phase 2
0.7472	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7469	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD4110	Phase 3
0.7468	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7434	Intermediate Similarity	NPD2438	Suspended
0.7429	Intermediate Similarity	NPD5536	Phase 2
0.7413	Intermediate Similarity	NPD1281	Approved
0.7403	Intermediate Similarity	NPD7680	Approved
0.7396	Intermediate Similarity	NPD7074	Phase 3
0.7368	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7362	Intermediate Similarity	NPD3882	Suspended
0.7361	Intermediate Similarity	NPD1608	Approved
0.7346	Intermediate Similarity	NPD2801	Approved
0.7337	Intermediate Similarity	NPD7054	Approved
0.7333	Intermediate Similarity	NPD2979	Phase 3
0.731	Intermediate Similarity	NPD7685	Pre-registration
0.7301	Intermediate Similarity	NPD5353	Approved
0.7294	Intermediate Similarity	NPD7472	Approved
0.7285	Intermediate Similarity	NPD1933	Approved
0.7285	Intermediate Similarity	NPD6355	Discontinued
0.7284	Intermediate Similarity	NPD1934	Approved
0.7273	Intermediate Similarity	NPD919	Approved
0.726	Intermediate Similarity	NPD1283	Approved
0.7255	Intermediate Similarity	NPD3748	Approved
0.7253	Intermediate Similarity	NPD5005	Approved
0.7253	Intermediate Similarity	NPD5006	Approved
0.725	Intermediate Similarity	NPD1653	Approved
0.7246	Intermediate Similarity	NPD7229	Phase 3
0.7239	Intermediate Similarity	NPD1465	Phase 2
0.7235	Intermediate Similarity	NPD5844	Phase 1
0.7233	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD6385	Approved
0.7222	Intermediate Similarity	NPD6386	Approved
0.7215	Intermediate Similarity	NPD4357	Discontinued
0.7209	Intermediate Similarity	NPD6559	Discontinued
0.7203	Intermediate Similarity	NPD5585	Approved
0.7203	Intermediate Similarity	NPD1651	Approved
0.7197	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7181	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD230	Phase 1
0.7168	Intermediate Similarity	NPD7808	Phase 3
0.7161	Intermediate Similarity	NPD7266	Discontinued
0.7152	Intermediate Similarity	NPD7124	Phase 2
0.7151	Intermediate Similarity	NPD6797	Phase 2
0.7135	Intermediate Similarity	NPD7296	Approved
0.7134	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD8455	Phase 2
0.7134	Intermediate Similarity	NPD7819	Suspended
0.7127	Intermediate Similarity	NPD4420	Approved
0.7115	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.711	Intermediate Similarity	NPD7251	Discontinued
0.7108	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD6799	Approved
0.7105	Intermediate Similarity	NPD1613	Approved
0.7105	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD2935	Discontinued
0.7097	Intermediate Similarity	NPD3539	Phase 1
0.7089	Intermediate Similarity	NPD5084	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD6190	Approved
0.7083	Intermediate Similarity	NPD1247	Approved
0.7083	Intermediate Similarity	NPD1357	Approved
0.7083	Intermediate Similarity	NPD8127	Discontinued
0.7078	Intermediate Similarity	NPD7097	Phase 1
0.7075	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD2533	Approved
0.7063	Intermediate Similarity	NPD2532	Approved
0.7063	Intermediate Similarity	NPD2534	Approved
0.7059	Intermediate Similarity	NPD6166	Phase 2
0.7059	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD6599	Discontinued
0.7051	Intermediate Similarity	NPD3540	Phase 1
0.7039	Intermediate Similarity	NPD6233	Phase 2
0.7039	Intermediate Similarity	NPD8032	Phase 2
0.703	Intermediate Similarity	NPD5563	Clinical (unspecified phase)
0.7029	Intermediate Similarity	NPD7281	Phase 3
0.7029	Intermediate Similarity	NPD7280	Phase 3
0.7027	Intermediate Similarity	NPD1876	Approved
0.7025	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7025	Intermediate Similarity	NPD3750	Approved
0.7025	Intermediate Similarity	NPD4628	Phase 3
0.702	Intermediate Similarity	NPD7095	Approved
0.7012	Intermediate Similarity	NPD6873	Phase 2
0.7012	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD1511	Approved
0.6994	Remote Similarity	NPD6055	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD5402	Approved
0.6987	Remote Similarity	NPD2531	Phase 2
0.6987	Remote Similarity	NPD2796	Approved
0.6986	Remote Similarity	NPD3847	Discontinued
0.698	Remote Similarity	NPD3266	Approved
0.698	Remote Similarity	NPD3267	Approved
0.698	Remote Similarity	NPD2797	Approved
0.6975	Remote Similarity	NPD920	Approved
0.6974	Remote Similarity	NPD1296	Phase 2
0.6974	Remote Similarity	NPD6798	Discontinued
0.6968	Remote Similarity	NPD6111	Discontinued
0.6959	Remote Similarity	NPD4359	Approved
0.6957	Remote Similarity	NPD3146	Approved
0.6957	Remote Similarity	NPD3688	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD4908	Phase 1
0.6954	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.695	Remote Similarity	NPD5535	Approved
0.6948	Remote Similarity	NPD447	Suspended
0.6943	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD6004	Phase 3
0.6943	Remote Similarity	NPD6005	Phase 3
0.6943	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD6002	Phase 3
0.6941	Remote Similarity	NPD3787	Discontinued
0.6928	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD1512	Approved
0.6911	Remote Similarity	NPD7827	Phase 1
0.6905	Remote Similarity	NPD7075	Discontinued
0.689	Remote Similarity	NPD7458	Discontinued
0.6883	Remote Similarity	NPD4060	Phase 1
0.6883	Remote Similarity	NPD1240	Approved
0.6879	Remote Similarity	NPD6100	Approved
0.6879	Remote Similarity	NPD6099	Approved
0.6867	Remote Similarity	NPD3383	Approved
0.6867	Remote Similarity	NPD6801	Discontinued
0.6867	Remote Similarity	NPD3384	Approved
0.6867	Remote Similarity	NPD3382	Approved
0.6863	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6863	Remote Similarity	NPD3268	Approved
0.6863	Remote Similarity	NPD5111	Phase 2
0.6863	Remote Similarity	NPD5109	Approved
0.6863	Remote Similarity	NPD5110	Phase 2
0.6863	Remote Similarity	NPD3764	Approved
0.6855	Remote Similarity	NPD6674	Discontinued
0.6855	Remote Similarity	NPD1243	Approved
0.6852	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6852	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6848	Remote Similarity	NPD4380	Phase 2
0.6842	Remote Similarity	NPD6832	Phase 2
0.6839	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD1375	Discontinued
0.6833	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD1610	Phase 2
0.6821	Remote Similarity	NPD2798	Approved
0.6818	Remote Similarity	NPD4062	Phase 3
0.6815	Remote Similarity	NPD2799	Discontinued
0.6815	Remote Similarity	NPD1510	Phase 2
0.681	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6807	Remote Similarity	NPD7411	Suspended
0.6805	Remote Similarity	NPD6971	Discontinued
0.6795	Remote Similarity	NPD1607	Approved
0.6795	Remote Similarity	NPD6653	Approved
0.6792	Remote Similarity	NPD5958	Discontinued
0.679	Remote Similarity	NPD5297	Approved
0.6786	Remote Similarity	NPD6374	Clinical (unspecified phase)
0.6782	Remote Similarity	NPD3751	Discontinued
0.6781	Remote Similarity	NPD1894	Discontinued
0.6779	Remote Similarity	NPD3972	Approved
0.6772	Remote Similarity	NPD6032	Approved
0.6768	Remote Similarity	NPD5403	Approved
0.6761	Remote Similarity	NPD228	Approved
0.6758	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6748	Remote Similarity	NPD5401	Approved
0.6746	Remote Similarity	NPD5019	Clinical (unspecified phase)
0.6746	Remote Similarity	NPD7768	Phase 2
0.674	Remote Similarity	NPD7235	Clinical (unspecified phase)
0.6735	Remote Similarity	NPD5691	Approved
0.6735	Remote Similarity	NPD9268	Approved
0.6731	Remote Similarity	NPD4622	Approved
0.6731	Remote Similarity	NPD1899	Clinical (unspecified phase)

Structure

NPC474288 OpenBabel07101719522D 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 3 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 1 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	10411189
ChEMBL	CHEMBL464737
ZINC

Physicochemical Properties

Molecular Weight:	444.14
ALogP:	-0.2818
MLogP:	3
XLogP:	2.572
# Rotatable Bonds:	13
Polar Surface Area:	98.75
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	32

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