NPASS Natural Product

Natural Product: NPC283810

Natural Product ID:	NPC283810
Common Name:	2-[4-(1,3-Benzodioxol-5-Yl)Butyl]-1H-Quinolin-4-One
IUPAC Name:	2-[4-(1,3-benzodioxol-5-yl)butyl]-1H-quinolin-4-one
Synonyms:
Molecular Formula:	C20H19NO3
Standard InCHIKey:	WVIITJBBQPBPEB-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C20H19NO3/c22-18-12-15(21-17-8-4-3-7-16(17)18)6-2-1-5-14-9-10-19-20(11-14)24-13-23-19/h3-4,7-12H,1-2,5-6,13H2,(H,21,22)
Canonical SMILES:	O=c1cc(CCCCc2ccc3c(c2)OCO3)[nH]c2c1cccc2
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO3854	Ruta graveolens	Species	Rutaceae	Eukaryota	Leaves	PMID[12568545]
NPO3854	Ruta graveolens	Species	Rutaceae	Eukaryota		TCM_Taiwan*
NPO8650.1	Perilla frutescens var. arguta	Varieties	Lamiaceae	Eukaryota		TCMID*
NPO3854	Ruta graveolens	Species	Rutaceae	Eukaryota		TCMID*

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT852	Organism	Phomopsis obscurans	Phomopsis obscurans	GI	=	100	%	12568545

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 NPC283810 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	280
0.1-0.2	1411
0.2-0.3	4608
0.3-0.4	7727
0.4-0.5	3399
0.5-0.6	11067
0.6-0.7	2290
0.7-0.8	101
0.8-0.85	4
0.85-0.9	0
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9512	High Similarity	NPC85613
0.9162	High Similarity	NPC5167
0.8274	Intermediate Similarity	NPC93653
0.8108	Intermediate Similarity	NPC71124
0.8087	Intermediate Similarity	NPC254957
0.8065	Intermediate Similarity	NPC5374
0.7947	Intermediate Similarity	NPC268077
0.7919	Intermediate Similarity	NPC299582
0.7895	Intermediate Similarity	NPC207971
0.7833	Intermediate Similarity	NPC472163
0.7714	Intermediate Similarity	NPC24954
0.765	Intermediate Similarity	NPC195120
0.765	Intermediate Similarity	NPC87560
0.7637	Intermediate Similarity	NPC121400
0.76	Intermediate Similarity	NPC257763
0.7577	Intermediate Similarity	NPC475147
0.7569	Intermediate Similarity	NPC4669
0.7542	Intermediate Similarity	NPC471604
0.7539	Intermediate Similarity	NPC23080
0.7539	Intermediate Similarity	NPC193906
0.7515	Intermediate Similarity	NPC469978
0.75	Intermediate Similarity	NPC55470
0.75	Intermediate Similarity	NPC1820
0.75	Intermediate Similarity	NPC222561
0.7488	Intermediate Similarity	NPC118154
0.7488	Intermediate Similarity	NPC157983
0.7485	Intermediate Similarity	NPC144691
0.7473	Intermediate Similarity	NPC116007
0.7424	Intermediate Similarity	NPC475133
0.7418	Intermediate Similarity	NPC67978
0.7418	Intermediate Similarity	NPC303581
0.7409	Intermediate Similarity	NPC241263
0.7403	Intermediate Similarity	NPC86469
0.738	Intermediate Similarity	NPC83511
0.7351	Intermediate Similarity	NPC206201
0.7341	Intermediate Similarity	NPC470088
0.7337	Intermediate Similarity	NPC308267
0.7333	Intermediate Similarity	NPC306669
0.7316	Intermediate Similarity	NPC22476
0.7313	Intermediate Similarity	NPC119722
0.73	Intermediate Similarity	NPC25961
0.7297	Intermediate Similarity	NPC287588
0.7287	Intermediate Similarity	NPC204385
0.7264	Intermediate Similarity	NPC220241
0.7264	Intermediate Similarity	NPC295479
0.7241	Intermediate Similarity	NPC298449
0.7236	Intermediate Similarity	NPC478075
0.7236	Intermediate Similarity	NPC16249
0.7234	Intermediate Similarity	NPC249405
0.7219	Intermediate Similarity	NPC27887
0.7219	Intermediate Similarity	NPC314659
0.7213	Intermediate Similarity	NPC73280
0.7202	Intermediate Similarity	NPC469816
0.7202	Intermediate Similarity	NPC469815
0.7202	Intermediate Similarity	NPC198401
0.72	Intermediate Similarity	NPC100573
0.72	Intermediate Similarity	NPC207873
0.72	Intermediate Similarity	NPC90185
0.7192	Intermediate Similarity	NPC268223
0.7181	Intermediate Similarity	NPC179704
0.7175	Intermediate Similarity	NPC470708
0.7171	Intermediate Similarity	NPC126556
0.7166	Intermediate Similarity	NPC197335
0.7165	Intermediate Similarity	NPC125924
0.7151	Intermediate Similarity	NPC125134
0.7151	Intermediate Similarity	NPC137920
0.7151	Intermediate Similarity	NPC207721
0.7151	Intermediate Similarity	NPC287152
0.7151	Intermediate Similarity	NPC86455
0.715	Intermediate Similarity	NPC308943
0.7143	Intermediate Similarity	NPC49184
0.7136	Intermediate Similarity	NPC38961
0.7135	Intermediate Similarity	NPC28398
0.7135	Intermediate Similarity	NPC93593
0.7126	Intermediate Similarity	NPC173295
0.7121	Intermediate Similarity	NPC288759
0.7119	Intermediate Similarity	NPC58661
0.7094	Intermediate Similarity	NPC82541
0.7092	Intermediate Similarity	NPC100863
0.7092	Intermediate Similarity	NPC234933
0.7083	Intermediate Similarity	NPC312531
0.7073	Intermediate Similarity	NPC286683
0.7056	Intermediate Similarity	NPC212163
0.7053	Intermediate Similarity	NPC134702
0.7053	Intermediate Similarity	NPC182853
0.705	Intermediate Similarity	NPC313112
0.705	Intermediate Similarity	NPC301292
0.7044	Intermediate Similarity	NPC269449
0.7039	Intermediate Similarity	NPC169742
0.7033	Intermediate Similarity	NPC153631
0.7031	Intermediate Similarity	NPC477259
0.7031	Intermediate Similarity	NPC169387
0.703	Intermediate Similarity	NPC46679
0.7022	Intermediate Similarity	NPC303374
0.7016	Intermediate Similarity	NPC87391
0.7014	Intermediate Similarity	NPC115588
0.7011	Intermediate Similarity	NPC46880
0.701	Intermediate Similarity	NPC61731
0.701	Intermediate Similarity	NPC114039
0.701	Intermediate Similarity	NPC206109
0.701	Intermediate Similarity	NPC186569
0.7006	Intermediate Similarity	NPC118419
0.7006	Intermediate Similarity	NPC223125
0.7	Intermediate Similarity	NPC301163
0.7	Intermediate Similarity	NPC225745
0.7	Intermediate Similarity	NPC252107
0.7	Intermediate Similarity	NPC57512
0.6995	Remote Similarity	NPC471652
0.6995	Remote Similarity	NPC476569
0.6995	Remote Similarity	NPC85661
0.6995	Remote Similarity	NPC171882
0.6995	Remote Similarity	NPC474904
0.6995	Remote Similarity	NPC121510
0.699	Remote Similarity	NPC148391
0.6989	Remote Similarity	NPC312872
0.6989	Remote Similarity	NPC475959
0.6985	Remote Similarity	NPC295676
0.698	Remote Similarity	NPC198160
0.6976	Remote Similarity	NPC116178
0.6971	Remote Similarity	NPC327052
0.6961	Remote Similarity	NPC474366
0.6952	Remote Similarity	NPC118189
0.6952	Remote Similarity	NPC99724
0.6949	Remote Similarity	NPC469539
0.6949	Remote Similarity	NPC469540
0.6946	Remote Similarity	NPC477694
0.6946	Remote Similarity	NPC477705
0.6942	Remote Similarity	NPC321166
0.6942	Remote Similarity	NPC124658
0.6942	Remote Similarity	NPC114468
0.6942	Remote Similarity	NPC217903
0.6942	Remote Similarity	NPC227361
0.6941	Remote Similarity	NPC99078
0.6931	Remote Similarity	NPC98416
0.6927	Remote Similarity	NPC223124
0.6923	Remote Similarity	NPC106786
0.6923	Remote Similarity	NPC226708
0.6919	Remote Similarity	NPC304659
0.6919	Remote Similarity	NPC86144
0.6919	Remote Similarity	NPC148124
0.6919	Remote Similarity	NPC17677
0.6915	Remote Similarity	NPC285941
0.6915	Remote Similarity	NPC41216
0.6908	Remote Similarity	NPC2905
0.6907	Remote Similarity	NPC45389
0.6907	Remote Similarity	NPC5630
0.6905	Remote Similarity	NPC477706
0.6902	Remote Similarity	NPC59567
0.6902	Remote Similarity	NPC189470
0.6901	Remote Similarity	NPC194359
0.6901	Remote Similarity	NPC476436
0.6901	Remote Similarity	NPC248505
0.6901	Remote Similarity	NPC220923
0.6901	Remote Similarity	NPC28641
0.6901	Remote Similarity	NPC102260
0.6901	Remote Similarity	NPC95366
0.6901	Remote Similarity	NPC230968
0.6895	Remote Similarity	NPC28368
0.6894	Remote Similarity	NPC279385
0.6894	Remote Similarity	NPC179605
0.6893	Remote Similarity	NPC24257
0.6893	Remote Similarity	NPC153620
0.6888	Remote Similarity	NPC302001
0.6884	Remote Similarity	NPC278525
0.6882	Remote Similarity	NPC255817
0.6882	Remote Similarity	NPC230698
0.6882	Remote Similarity	NPC251454
0.6882	Remote Similarity	NPC196609
0.6882	Remote Similarity	NPC180647
0.6882	Remote Similarity	NPC11147
0.6882	Remote Similarity	NPC277042
0.6882	Remote Similarity	NPC205178
0.6882	Remote Similarity	NPC73883
0.6882	Remote Similarity	NPC136330
0.6881	Remote Similarity	NPC156728
0.6881	Remote Similarity	NPC154922
0.6881	Remote Similarity	NPC244606
0.6881	Remote Similarity	NPC87714
0.6875	Remote Similarity	NPC229787
0.6872	Remote Similarity	NPC7560
0.6872	Remote Similarity	NPC203628
0.6872	Remote Similarity	NPC76478
0.6867	Remote Similarity	NPC122235
0.6867	Remote Similarity	NPC64948
0.6866	Remote Similarity	NPC15987
0.6864	Remote Similarity	NPC266425
0.6862	Remote Similarity	NPC8467
0.6852	Remote Similarity	NPC103292
0.6851	Remote Similarity	NPC68882
0.6847	Remote Similarity	NPC300156
0.6847	Remote Similarity	NPC477161
0.6845	Remote Similarity	NPC218303
0.6842	Remote Similarity	NPC137172
0.6842	Remote Similarity	NPC313327
0.6842	Remote Similarity	NPC70092
0.6842	Remote Similarity	NPC145446
0.6842	Remote Similarity	NPC195636
0.6837	Remote Similarity	NPC79213
0.6836	Remote Similarity	NPC300596
0.6836	Remote Similarity	NPC237649

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC283810 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	220
0.1-0.2	756
0.2-0.3	861
0.3-0.4	1280
0.4-0.5	2753
0.5-0.6	2595
0.6-0.7	662
0.7-0.8	33
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.801	Intermediate Similarity	NPD4859	Phase 1
0.7931	Intermediate Similarity	NPD2821	Approved
0.7824	Intermediate Similarity	NPD5950	Discontinued
0.7784	Intermediate Similarity	NPD5183	Approved
0.7784	Intermediate Similarity	NPD5186	Approved
0.7749	Intermediate Similarity	NPD956	Clinical (unspecified phase)
0.7632	Intermediate Similarity	NPD5071	Phase 2
0.7527	Intermediate Similarity	NPD4084	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD2737	Clinical (unspecified phase)
0.7447	Intermediate Similarity	NPD5896	Clinical (unspecified phase)
0.7437	Intermediate Similarity	NPD683	Approved
0.7402	Intermediate Similarity	NPD7858	Clinical (unspecified phase)
0.7354	Intermediate Similarity	NPD7235	Clinical (unspecified phase)
0.7345	Intermediate Similarity	NPD5977	Approved
0.7345	Intermediate Similarity	NPD5978	Approved
0.7333	Intermediate Similarity	NPD6457	Approved
0.7313	Intermediate Similarity	NPD7225	Discontinued
0.7247	Intermediate Similarity	NPD2358	Clinical (unspecified phase)
0.7216	Intermediate Similarity	NPD7238	Clinical (unspecified phase)
0.7209	Intermediate Similarity	NPD1305	Clinical (unspecified phase)
0.7206	Intermediate Similarity	NPD8149	Discontinued
0.7194	Intermediate Similarity	NPD5457	Discontinued
0.7191	Intermediate Similarity	NPD2842	Clinical (unspecified phase)
0.7175	Intermediate Similarity	NPD2672	Discontinued
0.7175	Intermediate Similarity	NPD2836	Approved
0.715	Intermediate Similarity	NPD5143	Clinical (unspecified phase)
0.7129	Intermediate Similarity	NPD4997	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD7255	Clinical (unspecified phase)
0.709	Intermediate Similarity	NPD7546	Discontinued
0.7065	Intermediate Similarity	NPD4083	Discontinued
0.7053	Intermediate Similarity	NPD6021	Clinical (unspecified phase)
0.7031	Intermediate Similarity	NPD3349	Phase 2
0.7	Intermediate Similarity	NPD7597	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD1626	Approved
0.699	Remote Similarity	NPD7880	Clinical (unspecified phase)
0.6979	Remote Similarity	NPD4515	Suspended
0.6978	Remote Similarity	NPD6533	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD6414	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD4597	Approved
0.6977	Remote Similarity	NPD4598	Approved
0.6952	Remote Similarity	NPD5603	Clinical (unspecified phase)
0.6949	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD5188	Clinical (unspecified phase)
0.694	Remote Similarity	NPD3252	Approved
0.6935	Remote Similarity	NPD3289	Phase 3
0.6935	Remote Similarity	NPD3290	Approved
0.6932	Remote Similarity	NPD4888	Discontinued
0.6923	Remote Similarity	NPD5937	Approved
0.691	Remote Similarity	NPD2883	Discontinued
0.6905	Remote Similarity	NPD3783	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD5433	Clinical (unspecified phase)
0.6904	Remote Similarity	NPD5582	Discontinued
0.6891	Remote Similarity	NPD6793	Clinical (unspecified phase)
0.6889	Remote Similarity	NPD6873	Phase 2
0.6889	Remote Similarity	NPD6385	Approved
0.6889	Remote Similarity	NPD6386	Approved
0.6882	Remote Similarity	NPD5242	Approved
0.6882	Remote Similarity	NPD2492	Phase 1
0.6878	Remote Similarity	NPD5860	Discontinued
0.6875	Remote Similarity	NPD5025	Approved
0.6875	Remote Similarity	NPD6618	Phase 2
0.6869	Remote Similarity	NPD5515	Phase 2
0.6863	Remote Similarity	NPD4082	Approved
0.6857	Remote Similarity	NPD2899	Discontinued
0.6854	Remote Similarity	NPD3641	Approved
0.6854	Remote Similarity	NPD6031	Approved
0.6854	Remote Similarity	NPD6030	Approved
0.6854	Remote Similarity	NPD3640	Phase 3
0.6854	Remote Similarity	NPD3639	Approved
0.6851	Remote Similarity	NPD3812	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD4493	Discontinued
0.6842	Remote Similarity	NPD6293	Clinical (unspecified phase)
0.6839	Remote Similarity	NPD1625	Approved
0.6829	Remote Similarity	NPD4917	Discontinued
0.6825	Remote Similarity	NPD6242	Discontinued
0.6825	Remote Similarity	NPD5521	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD5928	Phase 1
0.682	Remote Similarity	NPD4885	Approved
0.681	Remote Similarity	NPD4429	Discontinued
0.6808	Remote Similarity	NPD7279	Phase 2
0.6808	Remote Similarity	NPD7278	Phase 2
0.6805	Remote Similarity	NPD554	Clinical (unspecified phase)
0.68	Remote Similarity	NPD6874	Approved
0.6796	Remote Similarity	NPD5914	Approved
0.6793	Remote Similarity	NPD1309	Phase 2
0.6793	Remote Similarity	NPD1307	Phase 2
0.6789	Remote Similarity	NPD5900	Clinical (unspecified phase)
0.6789	Remote Similarity	NPD6625	Approved
0.6782	Remote Similarity	NPD1189	Approved
0.6779	Remote Similarity	NPD7571	Clinical (unspecified phase)
0.6777	Remote Similarity	NPD5519	Discontinued
0.6774	Remote Similarity	NPD2680	Approved
0.6774	Remote Similarity	NPD2681	Approved
0.6773	Remote Similarity	NPD4846	Phase 2
0.6771	Remote Similarity	NPD3253	Clinical (unspecified phase)
0.6769	Remote Similarity	NPD6608	Clinical (unspecified phase)
0.6768	Remote Similarity	NPD6493	Phase 3
0.6763	Remote Similarity	NPD5416	Discontinued
0.6762	Remote Similarity	NPD3949	Clinical (unspecified phase)
0.675	Remote Similarity	NPD4420	Approved
0.674	Remote Similarity	NPD1337	Clinical (unspecified phase)
0.6736	Remote Similarity	NPD7280	Phase 3
0.6736	Remote Similarity	NPD7281	Phase 3
0.6735	Remote Similarity	NPD3408	Clinical (unspecified phase)
0.6734	Remote Similarity	NPD3964	Approved
0.6731	Remote Similarity	NPD4492	Approved
0.6731	Remote Similarity	NPD4494	Approved
0.6722	Remote Similarity	NPD814	Clinical (unspecified phase)
0.672	Remote Similarity	NPD1559	Discontinued
0.672	Remote Similarity	NPD5966	Clinical (unspecified phase)
0.6719	Remote Similarity	NPD7039	Approved
0.6719	Remote Similarity	NPD7038	Approved
0.6716	Remote Similarity	NPD5102	Clinical (unspecified phase)
0.6716	Remote Similarity	NPD3297	Approved
0.6716	Remote Similarity	NPD1880	Phase 3
0.6713	Remote Similarity	NPD7994	Phase 2
0.6712	Remote Similarity	NPD6723	Discontinued
0.6702	Remote Similarity	NPD7479	Phase 2
0.6701	Remote Similarity	NPD5641	Discontinued
0.67	Remote Similarity	NPD4979	Clinical (unspecified phase)
0.67	Remote Similarity	NPD6621	Clinical (unspecified phase)
0.6699	Remote Similarity	NPD4022	Approved
0.6699	Remote Similarity	NPD3472	Approved
0.6685	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6684	Remote Similarity	NPD3984	Clinical (unspecified phase)
0.6684	Remote Similarity	NPD3983	Phase 3
0.6684	Remote Similarity	NPD2249	Approved
0.6684	Remote Similarity	NPD2822	Clinical (unspecified phase)
0.6684	Remote Similarity	NPD2247	Approved
0.6684	Remote Similarity	NPD1891	Discontinued
0.6684	Remote Similarity	NPD7291	Discontinued
0.6667	Remote Similarity	NPD5417	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6365	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5084	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3301	Approved
0.6667	Remote Similarity	NPD1769	Discontinued
0.6667	Remote Similarity	NPD6654	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7559	Phase 2
0.6667	Remote Similarity	NPD6211	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6478	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6877	Discontinued
0.6667	Remote Similarity	NPD3802	Phase 3
0.6651	Remote Similarity	NPD5022	Discontinued
0.6651	Remote Similarity	NPD6199	Discontinued
0.665	Remote Similarity	NPD4596	Phase 1
0.665	Remote Similarity	NPD6238	Discontinued
0.6649	Remote Similarity	NPD3965	Phase 1
0.6649	Remote Similarity	NPD5334	Clinical (unspecified phase)
0.6648	Remote Similarity	NPD7528	Approved
0.6635	Remote Similarity	NPD3893	Discontinued
0.6635	Remote Similarity	NPD3372	Discontinued
0.6634	Remote Similarity	NPD4456	Clinical (unspecified phase)
0.6634	Remote Similarity	NPD7891	Discontinued
0.6634	Remote Similarity	NPD3298	Approved
0.6633	Remote Similarity	NPD6046	Clinical (unspecified phase)
0.6632	Remote Similarity	NPD5602	Clinical (unspecified phase)
0.6629	Remote Similarity	NPD6783	Clinical (unspecified phase)
0.662	Remote Similarity	NPD5496	Approved
0.662	Remote Similarity	NPD4505	Phase 1
0.6619	Remote Similarity	NPD4356	Discontinued
0.6618	Remote Similarity	NPD5005	Approved
0.6618	Remote Similarity	NPD5006	Approved
0.6616	Remote Similarity	NPD5525	Clinical (unspecified phase)
0.6615	Remote Similarity	NPD3920	Phase 2
0.6614	Remote Similarity	NPD5680	Clinical (unspecified phase)
0.6609	Remote Similarity	NPD4926	Clinical (unspecified phase)
0.6604	Remote Similarity	NPD6719	Approved
0.6602	Remote Similarity	NPD7607	Clinical (unspecified phase)
0.66	Remote Similarity	NPD7256	Discontinued
0.6593	Remote Similarity	NPD3866	Clinical (unspecified phase)
0.6593	Remote Similarity	NPD824	Approved
0.6591	Remote Similarity	NPD4664	Clinical (unspecified phase)
0.6584	Remote Similarity	NPD5197	Approved
0.6584	Remote Similarity	NPD5194	Approved
0.6584	Remote Similarity	NPD5196	Approved
0.658	Remote Similarity	NPD5445	Approved
0.658	Remote Similarity	NPD6297	Approved
0.6571	Remote Similarity	NPD3888	Discontinued
0.6571	Remote Similarity	NPD5866	Approved
0.6567	Remote Similarity	NPD5512	Phase 3
0.6564	Remote Similarity	NPD5917	Clinical (unspecified phase)
0.6557	Remote Similarity	NPD3684	Discontinued
0.655	Remote Similarity	NPD4539	Phase 1
0.6547	Remote Similarity	NPD5805	Approved
0.6546	Remote Similarity	NPD5637	Discontinued
0.6545	Remote Similarity	NPD6720	Clinical (unspecified phase)
0.6545	Remote Similarity	NPD6962	Phase 2
0.6541	Remote Similarity	NPD2978	Approved
0.6541	Remote Similarity	NPD2977	Approved
0.654	Remote Similarity	NPD4455	Discontinued
0.6538	Remote Similarity	NPD5658	Approved
0.6537	Remote Similarity	NPD7626	Approved
0.6537	Remote Similarity	NPD7627	Approved
0.6537	Remote Similarity	NPD7316	Discontinued
0.6533	Remote Similarity	NPD5871	Discontinued
0.6528	Remote Similarity	NPD6160	Clinical (unspecified phase)
0.6528	Remote Similarity	NPD4049	Phase 2
0.6528	Remote Similarity	NPD8311	Discontinued
0.6526	Remote Similarity	NPD1913	Phase 1
0.6526	Remote Similarity	NPD3940	Clinical (unspecified phase)

Structure

CID283810 OpenBabel06191716092D 24 27 0 0 0 0 0 0 0 0999 V2000 4.4152 0.3090 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 10.4773 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4773 -0.1910 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 9.6113 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6113 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 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 -1.1910 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 7.0132 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7453 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7453 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8793 -1.6910 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 7.8793 0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8793 -2.6910 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 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 2 0 0 0 0 8 17 2 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 19 1 0 0 0 0 11 14 2 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	6325654
ChEMBL	CHEMBL2272377
ZINC

Physicochemical Properties

Molecular Weight:	321.14
ALogP:	-1.3306
MLogP:	3.22
XLogP:	4.925
# Rotatable Bonds:	5
Polar Surface Area:	47.56
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	24

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