NPASS Natural Product

Natural Product: NPC145446

Natural Product ID:	NPC145446
Common Name:	N-[7-(3',4'-Methylenedioxyphenyl)-2(Z),4(Z)-Heptadienoyl] Pyrrolidine
IUPAC Name:	(2Z,4Z)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhepta-2,4-dien-1-one
Synonyms:
Molecular Formula:	C18H21NO3
Standard InCHIKey:	IODPUHWFWZSHCM-LPPWNFKZSA-N
Standard InCHI:	InChI=1S/C18H21NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-2,4,8-10,13H,3,5-7,11-12,14H2/b2-1-,8-4-
Canonical SMILES:	O=C(N1CCCC1)/C=CC=C/CCc1ccc2c(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
NPO3795	Piper hispidum	Species	Piperaceae	Eukaryota	Leaves			PMID[9599264]

Biological Activity

Activity Type	# Activity
MIC	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT488	Organism	Cladosporium sphaerospermum	Cladosporium sphaerospermum	MIC	=	8	ug	23062825

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 NPC145446 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	152
0.1-0.2	1098
0.2-0.3	4085
0.3-0.4	9141
0.4-0.5	3553
0.5-0.6	9180
0.6-0.7	3254
0.7-0.8	381
0.8-0.85	12
0.85-0.9	6
0.9-0.95	16
0.95-1	11

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC137172
0.9922	High Similarity	NPC96406
0.9922	High Similarity	NPC248505
0.9922	High Similarity	NPC95366
0.9844	High Similarity	NPC159150
0.9844	High Similarity	NPC193673
0.9844	High Similarity	NPC328419
0.9844	High Similarity	NPC94280
0.9844	High Similarity	NPC45783
0.9844	High Similarity	NPC103947
0.9688	High Similarity	NPC217574
0.947	High Similarity	NPC252107
0.9394	High Similarity	NPC99078
0.9385	High Similarity	NPC318862
0.9323	High Similarity	NPC220923
0.9318	High Similarity	NPC136330
0.9318	High Similarity	NPC73883
0.9318	High Similarity	NPC277042
0.9318	High Similarity	NPC230698
0.9318	High Similarity	NPC255817
0.9318	High Similarity	NPC205178
0.9318	High Similarity	NPC196609
0.9318	High Similarity	NPC251454
0.9242	High Similarity	NPC167096
0.9179	High Similarity	NPC28641
0.9179	High Similarity	NPC194359
0.9179	High Similarity	NPC470707
0.8759	High Similarity	NPC225745
0.875	High Similarity	NPC180647
0.8686	High Similarity	NPC469808
0.8562	High Similarity	NPC471073
0.8562	High Similarity	NPC270811
0.8521	High Similarity	NPC244338
0.8446	Intermediate Similarity	NPC169742
0.8429	Intermediate Similarity	NPC231572
0.8207	Intermediate Similarity	NPC469978
0.8176	Intermediate Similarity	NPC223125
0.8133	Intermediate Similarity	NPC470708
0.8106	Intermediate Similarity	NPC69670
0.8099	Intermediate Similarity	NPC214036
0.8099	Intermediate Similarity	NPC113236
0.8067	Intermediate Similarity	NPC223124
0.8065	Intermediate Similarity	NPC231198
0.8015	Intermediate Similarity	NPC111225
0.8	Intermediate Similarity	NPC118419
0.7987	Intermediate Similarity	NPC470088
0.7971	Intermediate Similarity	NPC99798
0.7971	Intermediate Similarity	NPC191302
0.7971	Intermediate Similarity	NPC157740
0.7969	Intermediate Similarity	NPC31279
0.7955	Intermediate Similarity	NPC212643
0.7955	Intermediate Similarity	NPC199209
0.7926	Intermediate Similarity	NPC114845
0.7914	Intermediate Similarity	NPC246974
0.7914	Intermediate Similarity	NPC147247
0.7902	Intermediate Similarity	NPC7018
0.7899	Intermediate Similarity	NPC251466
0.7899	Intermediate Similarity	NPC156944
0.7881	Intermediate Similarity	NPC474852
0.7868	Intermediate Similarity	NPC256167
0.7842	Intermediate Similarity	NPC41331
0.7842	Intermediate Similarity	NPC64948
0.7842	Intermediate Similarity	NPC291449
0.7836	Intermediate Similarity	NPC57501
0.7832	Intermediate Similarity	NPC11147
0.7826	Intermediate Similarity	NPC246133
0.7826	Intermediate Similarity	NPC71105
0.7826	Intermediate Similarity	NPC152186
0.7826	Intermediate Similarity	NPC170583
0.7826	Intermediate Similarity	NPC182147
0.7826	Intermediate Similarity	NPC207541
0.7794	Intermediate Similarity	NPC301641
0.7794	Intermediate Similarity	NPC80241
0.7786	Intermediate Similarity	NPC469977
0.7778	Intermediate Similarity	NPC416184
0.777	Intermediate Similarity	NPC218323
0.7762	Intermediate Similarity	NPC473463
0.7754	Intermediate Similarity	NPC300955
0.7752	Intermediate Similarity	NPC127326
0.773	Intermediate Similarity	NPC470706
0.7727	Intermediate Similarity	NPC78733
0.7727	Intermediate Similarity	NPC76079
0.7724	Intermediate Similarity	NPC193528
0.7714	Intermediate Similarity	NPC172403
0.7698	Intermediate Similarity	NPC85830
0.7692	Intermediate Similarity	NPC106786
0.7682	Intermediate Similarity	NPC475959
0.7658	Intermediate Similarity	NPC59567
0.7647	Intermediate Similarity	NPC344161
0.7639	Intermediate Similarity	NPC284855
0.7639	Intermediate Similarity	NPC282477
0.7609	Intermediate Similarity	NPC298486
0.7606	Intermediate Similarity	NPC476748
0.7603	Intermediate Similarity	NPC230968
0.7603	Intermediate Similarity	NPC102260
0.76	Intermediate Similarity	NPC145304
0.7597	Intermediate Similarity	NPC148898
0.7597	Intermediate Similarity	NPC210148
0.7597	Intermediate Similarity	NPC233029
0.7589	Intermediate Similarity	NPC286683
0.7586	Intermediate Similarity	NPC475828
0.7578	Intermediate Similarity	NPC241055
0.7578	Intermediate Similarity	NPC86469
0.7564	Intermediate Similarity	NPC234392
0.7564	Intermediate Similarity	NPC31311
0.7552	Intermediate Similarity	NPC477705
0.7552	Intermediate Similarity	NPC477694
0.7551	Intermediate Similarity	NPC166184
0.7536	Intermediate Similarity	NPC193484
0.7532	Intermediate Similarity	NPC215829
0.7532	Intermediate Similarity	NPC97072
0.7518	Intermediate Similarity	NPC213711
0.7518	Intermediate Similarity	NPC40352
0.7516	Intermediate Similarity	NPC469540
0.7516	Intermediate Similarity	NPC469539
0.75	Intermediate Similarity	NPC477706
0.75	Intermediate Similarity	NPC308267
0.75	Intermediate Similarity	NPC178290
0.7485	Intermediate Similarity	NPC102760
0.7483	Intermediate Similarity	NPC160193
0.7483	Intermediate Similarity	NPC254610
0.7465	Intermediate Similarity	NPC158737
0.7465	Intermediate Similarity	NPC177167
0.745	Intermediate Similarity	NPC275150
0.745	Intermediate Similarity	NPC278076
0.7448	Intermediate Similarity	NPC266425
0.7445	Intermediate Similarity	NPC119949
0.744	Intermediate Similarity	NPC83511
0.7429	Intermediate Similarity	NPC249788
0.7426	Intermediate Similarity	NPC120075
0.7424	Intermediate Similarity	NPC179309
0.7421	Intermediate Similarity	NPC165797
0.7419	Intermediate Similarity	NPC119669
0.7413	Intermediate Similarity	NPC158471
0.7413	Intermediate Similarity	NPC165128
0.7413	Intermediate Similarity	NPC57119
0.7413	Intermediate Similarity	NPC226862
0.7407	Intermediate Similarity	NPC474324
0.7407	Intermediate Similarity	NPC57812
0.7403	Intermediate Similarity	NPC211296
0.74	Intermediate Similarity	NPC908
0.74	Intermediate Similarity	NPC138438
0.7397	Intermediate Similarity	NPC205915
0.7394	Intermediate Similarity	NPC181905
0.7391	Intermediate Similarity	NPC168409
0.7391	Intermediate Similarity	NPC306669
0.7389	Intermediate Similarity	NPC216459
0.7389	Intermediate Similarity	NPC93593
0.7389	Intermediate Similarity	NPC41178
0.7389	Intermediate Similarity	NPC138487
0.7383	Intermediate Similarity	NPC318575
0.7378	Intermediate Similarity	NPC67978
0.7378	Intermediate Similarity	NPC303581
0.7372	Intermediate Similarity	NPC277460
0.7364	Intermediate Similarity	NPC292792
0.7362	Intermediate Similarity	NPC475845
0.7358	Intermediate Similarity	NPC477080
0.7353	Intermediate Similarity	NPC471650
0.7353	Intermediate Similarity	NPC268317
0.7347	Intermediate Similarity	NPC19890
0.7347	Intermediate Similarity	NPC110958
0.7342	Intermediate Similarity	NPC146288
0.7338	Intermediate Similarity	NPC59907
0.7338	Intermediate Similarity	NPC37144
0.7337	Intermediate Similarity	NPC116007
0.7333	Intermediate Similarity	NPC294941
0.7329	Intermediate Similarity	NPC218614
0.7329	Intermediate Similarity	NPC320104
0.7325	Intermediate Similarity	NPC292003
0.7324	Intermediate Similarity	NPC120066
0.7324	Intermediate Similarity	NPC17348
0.7317	Intermediate Similarity	NPC474708
0.731	Intermediate Similarity	NPC171550
0.731	Intermediate Similarity	NPC233224
0.731	Intermediate Similarity	NPC134764
0.731	Intermediate Similarity	NPC271208
0.7308	Intermediate Similarity	NPC476579
0.7299	Intermediate Similarity	NPC280001
0.7299	Intermediate Similarity	NPC33271
0.7299	Intermediate Similarity	NPC185738
0.7297	Intermediate Similarity	NPC167944
0.7297	Intermediate Similarity	NPC307682
0.7297	Intermediate Similarity	NPC231884
0.7297	Intermediate Similarity	NPC42793
0.7284	Intermediate Similarity	NPC247972
0.7273	Intermediate Similarity	NPC90844
0.7273	Intermediate Similarity	NPC301713
0.7273	Intermediate Similarity	NPC95075
0.7273	Intermediate Similarity	NPC274356
0.7273	Intermediate Similarity	NPC253883
0.7267	Intermediate Similarity	NPC314682
0.7262	Intermediate Similarity	NPC149285
0.726	Intermediate Similarity	NPC227160
0.726	Intermediate Similarity	NPC82111
0.726	Intermediate Similarity	NPC192255
0.7259	Intermediate Similarity	NPC303522
0.7256	Intermediate Similarity	NPC266176
0.7256	Intermediate Similarity	NPC58766
0.7256	Intermediate Similarity	NPC82533
0.7256	Intermediate Similarity	NPC475686

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC145446 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	144
0.1-0.2	660
0.2-0.3	1042
0.3-0.4	2258
0.4-0.5	2658
0.5-0.6	1710
0.6-0.7	631
0.7-0.8	55
0.8-0.85	2
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9318	High Similarity	NPD2492	Phase 1
0.8151	Intermediate Similarity	NPD5297	Approved
0.8138	Intermediate Similarity	NPD5084	Clinical (unspecified phase)
0.7872	Intermediate Similarity	NPD554	Clinical (unspecified phase)
0.7718	Intermediate Similarity	NPD6783	Clinical (unspecified phase)
0.7697	Intermediate Similarity	NPD4210	Discontinued
0.766	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.7606	Intermediate Similarity	NPD2669	Clinical (unspecified phase)
0.7552	Intermediate Similarity	NPD5718	Phase 2
0.753	Intermediate Similarity	NPD7280	Phase 3
0.753	Intermediate Similarity	NPD7281	Phase 3
0.7419	Intermediate Similarity	NPD824	Approved
0.741	Intermediate Similarity	NPD3705	Approved
0.7403	Intermediate Similarity	NPD6662	Clinical (unspecified phase)
0.74	Intermediate Similarity	NPD4237	Approved
0.74	Intermediate Similarity	NPD4236	Phase 3
0.7386	Intermediate Similarity	NPD3146	Approved
0.7386	Intermediate Similarity	NPD3688	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD1337	Clinical (unspecified phase)
0.7347	Intermediate Similarity	NPD2653	Approved
0.7333	Intermediate Similarity	NPD1372	Clinical (unspecified phase)
0.7319	Intermediate Similarity	NPD1357	Approved
0.7305	Intermediate Similarity	NPD1420	Approved
0.7305	Intermediate Similarity	NPD1421	Approved
0.7299	Intermediate Similarity	NPD5536	Phase 2
0.7297	Intermediate Similarity	NPD743	Approved
0.7297	Intermediate Similarity	NPD6896	Approved
0.7297	Intermediate Similarity	NPD6895	Approved
0.7266	Intermediate Similarity	NPD2423	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD4664	Clinical (unspecified phase)
0.7215	Intermediate Similarity	NPD6386	Approved
0.7215	Intermediate Similarity	NPD7110	Phase 1
0.7215	Intermediate Similarity	NPD7109	Clinical (unspecified phase)
0.7215	Intermediate Similarity	NPD6385	Approved
0.7215	Intermediate Similarity	NPD6873	Phase 2
0.719	Intermediate Similarity	NPD2219	Phase 1
0.7188	Intermediate Similarity	NPD5978	Approved
0.7188	Intermediate Similarity	NPD5977	Approved
0.7186	Intermediate Similarity	NPD3885	Approved
0.7181	Intermediate Similarity	NPD6111	Discontinued
0.7152	Intermediate Similarity	NPD6876	Approved
0.7152	Intermediate Similarity	NPD6875	Approved
0.7143	Intermediate Similarity	NPD2674	Phase 3
0.7143	Intermediate Similarity	NPD2245	Discovery
0.7134	Intermediate Similarity	NPD4166	Phase 2
0.7132	Intermediate Similarity	NPD5283	Phase 1
0.7125	Intermediate Similarity	NPD2978	Approved
0.7125	Intermediate Similarity	NPD2977	Approved
0.7103	Intermediate Similarity	NPD2040	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD5604	Discontinued
0.707	Intermediate Similarity	NPD1670	Discontinued
0.7063	Intermediate Similarity	NPD7945	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD1375	Discontinued
0.7021	Intermediate Similarity	NPD2668	Approved
0.7021	Intermediate Similarity	NPD2667	Approved
0.7	Intermediate Similarity	NPD4579	Clinical (unspecified phase)
0.6987	Remote Similarity	NPD4357	Discontinued
0.6987	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6985	Remote Similarity	NPD228	Approved
0.698	Remote Similarity	NPD3142	Approved
0.698	Remote Similarity	NPD3140	Approved
0.6974	Remote Similarity	NPD2161	Phase 2
0.6971	Remote Similarity	NPD5525	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD5241	Discontinued
0.6962	Remote Similarity	NPD3639	Approved
0.6962	Remote Similarity	NPD3640	Phase 3
0.6962	Remote Similarity	NPD3641	Approved
0.6959	Remote Similarity	NPD3144	Approved
0.6959	Remote Similarity	NPD3145	Approved
0.6954	Remote Similarity	NPD3349	Phase 2
0.6948	Remote Similarity	NPD3060	Approved
0.6948	Remote Similarity	NPD4162	Approved
0.6944	Remote Similarity	NPD5457	Discontinued
0.6944	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD4739	Approved
0.6943	Remote Similarity	NPD4584	Approved
0.694	Remote Similarity	NPD1358	Approved
0.6923	Remote Similarity	NPD2120	Phase 2
0.6923	Remote Similarity	NPD7124	Phase 2
0.6918	Remote Similarity	NPD7018	Phase 2
0.6914	Remote Similarity	NPD5563	Clinical (unspecified phase)
0.691	Remote Similarity	NPD5582	Discontinued
0.6903	Remote Similarity	NPD5481	Discontinued
0.6897	Remote Similarity	NPD2922	Phase 1
0.6892	Remote Similarity	NPD5746	Approved
0.6883	Remote Similarity	NPD1044	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD2233	Approved
0.6875	Remote Similarity	NPD2232	Approved
0.6875	Remote Similarity	NPD2230	Approved
0.6866	Remote Similarity	NPD3134	Approved
0.6859	Remote Similarity	NPD5307	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD3596	Phase 2
0.6855	Remote Similarity	NPD5976	Discontinued
0.6855	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6852	Remote Similarity	NPD7248	Discontinued
0.6846	Remote Similarity	NPD3374	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD2898	Approved
0.6839	Remote Similarity	NPD5177	Phase 3
0.6824	Remote Similarity	NPD4207	Discontinued
0.6813	Remote Similarity	NPD3686	Approved
0.6813	Remote Similarity	NPD3687	Approved
0.681	Remote Similarity	NPD5773	Approved
0.681	Remote Similarity	NPD4585	Approved
0.681	Remote Similarity	NPD5772	Approved
0.6803	Remote Similarity	NPD7905	Discontinued
0.68	Remote Similarity	NPD3531	Approved
0.68	Remote Similarity	NPD3530	Approved
0.68	Remote Similarity	NPD3532	Approved
0.68	Remote Similarity	NPD5745	Approved
0.6795	Remote Similarity	NPD5754	Discontinued
0.6792	Remote Similarity	NPD3647	Clinical (unspecified phase)
0.6792	Remote Similarity	NPD1975	Clinical (unspecified phase)
0.6782	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6782	Remote Similarity	NPD6618	Phase 2
0.6781	Remote Similarity	NPD7258	Clinical (unspecified phase)
0.6779	Remote Similarity	NPD5163	Phase 2
0.6774	Remote Similarity	NPD7153	Discontinued
0.6774	Remote Similarity	NPD7037	Approved
0.677	Remote Similarity	NPD4017	Approved
0.6768	Remote Similarity	NPD5353	Approved
0.6768	Remote Similarity	NPD2563	Approved
0.6768	Remote Similarity	NPD2560	Approved
0.6757	Remote Similarity	NPD7607	Clinical (unspecified phase)
0.675	Remote Similarity	NPD6030	Approved
0.675	Remote Similarity	NPD6031	Approved
0.6744	Remote Similarity	NPD6297	Approved
0.6742	Remote Similarity	NPD7296	Approved
0.674	Remote Similarity	NPD4420	Approved
0.6732	Remote Similarity	NPD7119	Phase 2
0.6731	Remote Similarity	NPD2654	Approved
0.673	Remote Similarity	NPD1424	Approved
0.6728	Remote Similarity	NPD7028	Phase 2
0.6725	Remote Similarity	NPD5312	Approved
0.6725	Remote Similarity	NPD5313	Approved
0.6713	Remote Similarity	NPD6382	Discontinued
0.6713	Remote Similarity	NPD5691	Approved
0.671	Remote Similarity	NPD3656	Approved
0.6709	Remote Similarity	NPD3281	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD2041	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD2042	Clinical (unspecified phase)
0.6689	Remote Similarity	NPD6584	Phase 3
0.6689	Remote Similarity	NPD1726	Clinical (unspecified phase)
0.6688	Remote Similarity	NPD6331	Phase 2
0.6688	Remote Similarity	NPD2164	Clinical (unspecified phase)
0.6688	Remote Similarity	NPD4108	Discontinued
0.6687	Remote Similarity	NPD5089	Approved
0.6687	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD5090	Approved
0.6686	Remote Similarity	NPD5242	Approved
0.6685	Remote Similarity	NPD5564	Approved
0.6667	Remote Similarity	NPD7291	Discontinued
0.6667	Remote Similarity	NPD4626	Approved
0.6667	Remote Similarity	NPD7261	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7243	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD4481	Phase 3
0.6646	Remote Similarity	NPD3382	Approved
0.6646	Remote Similarity	NPD4727	Phase 1
0.6646	Remote Similarity	NPD3383	Approved
0.6646	Remote Similarity	NPD3384	Approved
0.6646	Remote Similarity	NPD2122	Discontinued
0.6645	Remote Similarity	NPD3109	Approved
0.6645	Remote Similarity	NPD1725	Approved
0.6645	Remote Similarity	NPD3110	Approved
0.6645	Remote Similarity	NPD6032	Approved
0.6644	Remote Similarity	NPD2237	Approved
0.6643	Remote Similarity	NPD2486	Discontinued
0.6643	Remote Similarity	NPD6581	Approved
0.6643	Remote Similarity	NPD6580	Approved
0.6629	Remote Similarity	NPD7235	Clinical (unspecified phase)
0.6627	Remote Similarity	NPD5019	Clinical (unspecified phase)
0.6625	Remote Similarity	NPD4123	Phase 3
0.6625	Remote Similarity	NPD2335	Discontinued
0.6625	Remote Similarity	NPD1771	Clinical (unspecified phase)
0.6623	Remote Similarity	NPD5109	Approved
0.6623	Remote Similarity	NPD1039	Discontinued
0.6623	Remote Similarity	NPD5111	Phase 2
0.6623	Remote Similarity	NPD5110	Phase 2
0.6623	Remote Similarity	NPD1336	Approved
0.6623	Remote Similarity	NPD6812	Clinical (unspecified phase)
0.6622	Remote Similarity	NPD1819	Approved
0.6622	Remote Similarity	NPD1817	Approved
0.6622	Remote Similarity	NPD1820	Approved
0.6622	Remote Similarity	NPD1818	Approved
0.6621	Remote Similarity	NPD3294	Phase 2
0.661	Remote Similarity	NPD4084	Clinical (unspecified phase)
0.6606	Remote Similarity	NPD6818	Clinical (unspecified phase)
0.6603	Remote Similarity	NPD5865	Clinical (unspecified phase)
0.6599	Remote Similarity	NPD1669	Approved
0.6599	Remote Similarity	NPD3685	Discontinued
0.6597	Remote Similarity	NPD6830	Clinical (unspecified phase)
0.6597	Remote Similarity	NPD3444	Approved
0.6597	Remote Similarity	NPD3445	Approved
0.6597	Remote Similarity	NPD2595	Approved
0.6597	Remote Similarity	NPD3443	Approved
0.6597	Remote Similarity	NPD2594	Approved
0.6596	Remote Similarity	NPD595	Approved
0.6596	Remote Similarity	NPD4859	Phase 1
0.6596	Remote Similarity	NPD593	Approved

Structure

NPC145446 OpenBabel07101718292D 22 24 0 0 0 0 0 0 0 0999 V2000 4.4152 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 1.1910 0.0000 C 0 0 0 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 7.5132 2.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5132 2.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 0.1910 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 2.6831 -1.3090 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 7.8223 1.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2042 1.7788 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 -0.5878 -0.8090 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 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 7.0132 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 1.1910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8793 -0.3090 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 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 15 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 19 1 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11779500
ChEMBL	CHEMBL477968
ZINC

Physicochemical Properties

Molecular Weight:	299.15
ALogP:	-0.3434
MLogP:	3
XLogP:	3.581
# Rotatable Bonds:	6
Polar Surface Area:	38.77
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	22

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