NPASS Natural Product

Natural Product: NPC302001

Natural Product ID:	NPC302001
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C22H19NO5
Standard InCHIKey:	FCEXWTOTHXCQCQ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C22H19NO5/c1-3-24-22-19-13(6-7-16-21(19)28-11-25-16)14-5-4-12-8-17-18(27-10-26-17)9-15(12)20(14)23(22)2/h4-9,22H,3,10-11H2,1-2H3
Canonical SMILES:	CCOC1c2c3OCOc3ccc2c2c(N1C)c1cc3OCOc3cc1cc2
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
NPO22309	Gastrodia elata	Species	Orchidaceae	Eukaryota				TCMID*
NPO19264	Macleaya cordata	Species	Papaveraceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
IC50	7

Activity Type	# Activity
Cell Line	3
Others	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	2000	nM	24900782
NPT2	Others	Unspecified		IC50	=	1000	nM	24900782
NPT2	Others	Unspecified		IC50	=	1300	nM	24900782
NPT2	Others	Unspecified		IC50	=	1100	nM	24900782
NPT397	Cell Line	NCI-H460	Homo sapiens	IC50	=	1560	nM	24900782
NPT81	Cell Line	A549	Homo sapiens	IC50	=	2740	nM	24900782
NPT2341	Cell Line	NCI-H1975	Homo sapiens	IC50	=	1290	nM	24900782

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 NPC302001 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	338
0.1-0.2	1452
0.2-0.3	5451
0.3-0.4	7186
0.4-0.5	5400
0.5-0.6	8802
0.6-0.7	1682
0.7-0.8	498
0.8-0.85	65
0.85-0.9	9
0.9-0.95	4
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9545	High Similarity	NPC162653
0.9532	High Similarity	NPC179704
0.9357	High Similarity	NPC287588
0.9143	High Similarity	NPC249405
0.9045	High Similarity	NPC312531
0.9045	High Similarity	NPC474904
0.8907	High Similarity	NPC23080
0.8907	High Similarity	NPC193906
0.88	High Similarity	NPC285941
0.8763	High Similarity	NPC295676
0.8656	High Similarity	NPC212163
0.8652	High Similarity	NPC190461
0.8624	High Similarity	NPC244606
0.8624	High Similarity	NPC156728
0.8555	High Similarity	NPC24954
0.8497	Intermediate Similarity	NPC477559
0.8497	Intermediate Similarity	NPC306902
0.8497	Intermediate Similarity	NPC232924
0.8497	Intermediate Similarity	NPC266753
0.8497	Intermediate Similarity	NPC160298
0.8466	Intermediate Similarity	NPC210918
0.8466	Intermediate Similarity	NPC247389
0.8462	Intermediate Similarity	NPC276674
0.8462	Intermediate Similarity	NPC33902
0.8409	Intermediate Similarity	NPC24264
0.8409	Intermediate Similarity	NPC476432
0.8409	Intermediate Similarity	NPC219341
0.837	Intermediate Similarity	NPC320088
0.8352	Intermediate Similarity	NPC167546
0.8352	Intermediate Similarity	NPC302527
0.8352	Intermediate Similarity	NPC16805
0.8352	Intermediate Similarity	NPC225774
0.8333	Intermediate Similarity	NPC477080
0.8324	Intermediate Similarity	NPC19520
0.8324	Intermediate Similarity	NPC149090
0.8289	Intermediate Similarity	NPC78284
0.8266	Intermediate Similarity	NPC76079
0.8258	Intermediate Similarity	NPC298979
0.8242	Intermediate Similarity	NPC118633
0.8242	Intermediate Similarity	NPC294790
0.8242	Intermediate Similarity	NPC148693
0.8218	Intermediate Similarity	NPC31311
0.8218	Intermediate Similarity	NPC234392
0.8212	Intermediate Similarity	NPC241055
0.8211	Intermediate Similarity	NPC17677
0.8202	Intermediate Similarity	NPC304659
0.8202	Intermediate Similarity	NPC86144
0.8161	Intermediate Similarity	NPC41178
0.8161	Intermediate Similarity	NPC138487
0.8161	Intermediate Similarity	NPC216459
0.8161	Intermediate Similarity	NPC93593
0.8159	Intermediate Similarity	NPC46451
0.8152	Intermediate Similarity	NPC32413
0.8152	Intermediate Similarity	NPC474506
0.8146	Intermediate Similarity	NPC168409
0.8142	Intermediate Similarity	NPC320223
0.8142	Intermediate Similarity	NPC114364
0.8114	Intermediate Similarity	NPC146288
0.8109	Intermediate Similarity	NPC100079
0.8109	Intermediate Similarity	NPC23614
0.8108	Intermediate Similarity	NPC248642
0.8098	Intermediate Similarity	NPC470879
0.8098	Intermediate Similarity	NPC258695
0.8092	Intermediate Similarity	NPC81733
0.8092	Intermediate Similarity	NPC326316
0.809	Intermediate Similarity	NPC189470
0.8068	Intermediate Similarity	NPC476572
0.8066	Intermediate Similarity	NPC6152
0.8065	Intermediate Similarity	NPC156576
0.805	Intermediate Similarity	NPC235076
0.8046	Intermediate Similarity	NPC210148
0.8046	Intermediate Similarity	NPC233029
0.8043	Intermediate Similarity	NPC23219
0.8033	Intermediate Similarity	NPC128560
0.8033	Intermediate Similarity	NPC199465
0.8033	Intermediate Similarity	NPC229166
0.8023	Intermediate Similarity	NPC475959
0.8	Intermediate Similarity	NPC149471
0.8	Intermediate Similarity	NPC126284
0.8	Intermediate Similarity	NPC271215
0.799	Intermediate Similarity	NPC471489
0.7989	Intermediate Similarity	NPC112575
0.7979	Intermediate Similarity	NPC214116
0.7977	Intermediate Similarity	NPC219162
0.796	Intermediate Similarity	NPC55470
0.7955	Intermediate Similarity	NPC325871
0.7955	Intermediate Similarity	NPC244112
0.7955	Intermediate Similarity	NPC99659
0.7953	Intermediate Similarity	NPC145304
0.794	Intermediate Similarity	NPC188420
0.7937	Intermediate Similarity	NPC237579
0.7919	Intermediate Similarity	NPC130941
0.7914	Intermediate Similarity	NPC275132
0.7903	Intermediate Similarity	NPC267408
0.7884	Intermediate Similarity	NPC57036
0.7874	Intermediate Similarity	NPC211296
0.7872	Intermediate Similarity	NPC135772
0.7869	Intermediate Similarity	NPC152212
0.7869	Intermediate Similarity	NPC75958
0.7861	Intermediate Similarity	NPC90844
0.7861	Intermediate Similarity	NPC253883
0.7861	Intermediate Similarity	NPC95075
0.7853	Intermediate Similarity	NPC78733
0.7845	Intermediate Similarity	NPC238530
0.7845	Intermediate Similarity	NPC232514
0.7845	Intermediate Similarity	NPC276944
0.7842	Intermediate Similarity	NPC296742
0.7841	Intermediate Similarity	NPC148898
0.7826	Intermediate Similarity	NPC65403
0.7819	Intermediate Similarity	NPC73492
0.7819	Intermediate Similarity	NPC116284
0.7819	Intermediate Similarity	NPC299990
0.7817	Intermediate Similarity	NPC159101
0.7809	Intermediate Similarity	NPC170503
0.7809	Intermediate Similarity	NPC126519
0.7809	Intermediate Similarity	NPC203784
0.7801	Intermediate Similarity	NPC82763
0.7795	Intermediate Similarity	NPC5374
0.779	Intermediate Similarity	NPC233650
0.7789	Intermediate Similarity	NPC477186
0.7789	Intermediate Similarity	NPC224293
0.7784	Intermediate Similarity	NPC2314
0.7778	Intermediate Similarity	NPC166014
0.7778	Intermediate Similarity	NPC268077
0.7778	Intermediate Similarity	NPC27410
0.7778	Intermediate Similarity	NPC118121
0.7772	Intermediate Similarity	NPC29472
0.7771	Intermediate Similarity	NPC92541
0.7766	Intermediate Similarity	NPC312918
0.7766	Intermediate Similarity	NPC155442
0.7766	Intermediate Similarity	NPC477561
0.7766	Intermediate Similarity	NPC476574
0.776	Intermediate Similarity	NPC81218
0.776	Intermediate Similarity	NPC145832
0.776	Intermediate Similarity	NPC117188
0.776	Intermediate Similarity	NPC306555
0.776	Intermediate Similarity	NPC205421
0.776	Intermediate Similarity	NPC12053
0.776	Intermediate Similarity	NPC474931
0.776	Intermediate Similarity	NPC475754
0.776	Intermediate Similarity	NPC57812
0.776	Intermediate Similarity	NPC158376
0.776	Intermediate Similarity	NPC474324
0.7759	Intermediate Similarity	NPC210437
0.7759	Intermediate Similarity	NPC106295
0.7759	Intermediate Similarity	NPC16107
0.7759	Intermediate Similarity	NPC476144
0.7759	Intermediate Similarity	NPC51957
0.7749	Intermediate Similarity	NPC186546
0.7749	Intermediate Similarity	NPC112676
0.7749	Intermediate Similarity	NPC476576
0.7747	Intermediate Similarity	NPC134858
0.7742	Intermediate Similarity	NPC477558
0.7737	Intermediate Similarity	NPC69213
0.7735	Intermediate Similarity	NPC60186
0.7727	Intermediate Similarity	NPC207971
0.772	Intermediate Similarity	NPC117717
0.7717	Intermediate Similarity	NPC475845
0.7714	Intermediate Similarity	NPC7467
0.7701	Intermediate Similarity	NPC283999
0.7692	Intermediate Similarity	NPC324144
0.7685	Intermediate Similarity	NPC251160
0.7676	Intermediate Similarity	NPC474708
0.767	Intermediate Similarity	NPC204446
0.7663	Intermediate Similarity	NPC204947
0.7663	Intermediate Similarity	NPC471604
0.7663	Intermediate Similarity	NPC150879
0.7663	Intermediate Similarity	NPC210140
0.7657	Intermediate Similarity	NPC144863
0.7654	Intermediate Similarity	NPC123323
0.7653	Intermediate Similarity	NPC71124
0.765	Intermediate Similarity	NPC253043
0.765	Intermediate Similarity	NPC78222
0.765	Intermediate Similarity	NPC477563
0.765	Intermediate Similarity	NPC96603
0.765	Intermediate Similarity	NPC196447
0.765	Intermediate Similarity	NPC306843
0.765	Intermediate Similarity	NPC180306
0.765	Intermediate Similarity	NPC13504
0.765	Intermediate Similarity	NPC136508
0.765	Intermediate Similarity	NPC212794
0.7644	Intermediate Similarity	NPC9867
0.764	Intermediate Similarity	NPC26601
0.7634	Intermediate Similarity	NPC239775
0.7632	Intermediate Similarity	NPC476575
0.7624	Intermediate Similarity	NPC111485
0.7619	Intermediate Similarity	NPC244554
0.7619	Intermediate Similarity	NPC220961
0.7617	Intermediate Similarity	NPC281581
0.7616	Intermediate Similarity	NPC474915
0.7616	Intermediate Similarity	NPC213206
0.7616	Intermediate Similarity	NPC188163
0.7616	Intermediate Similarity	NPC328750
0.7612	Intermediate Similarity	NPC308943
0.7611	Intermediate Similarity	NPC186063
0.7596	Intermediate Similarity	NPC1229
0.7596	Intermediate Similarity	NPC320104
0.7592	Intermediate Similarity	NPC302275
0.7582	Intermediate Similarity	NPC215829
0.7582	Intermediate Similarity	NPC97072

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC302001 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	228
0.1-0.2	749
0.2-0.3	913
0.3-0.4	1552
0.4-0.5	2799
0.5-0.6	2209
0.6-0.7	634
0.7-0.8	75
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8159	Intermediate Similarity	NPD3763	Approved
0.802	Intermediate Similarity	NPD4859	Phase 1
0.7759	Intermediate Similarity	NPD4584	Approved
0.7688	Intermediate Similarity	NPD5084	Clinical (unspecified phase)
0.7641	Intermediate Similarity	NPD5582	Discontinued
0.7616	Intermediate Similarity	NPD4664	Clinical (unspecified phase)
0.7543	Intermediate Similarity	NPD6783	Clinical (unspecified phase)
0.7538	Intermediate Similarity	NPD7262	Phase 1
0.7512	Intermediate Similarity	NPD3816	Phase 1
0.7512	Intermediate Similarity	NPD3815	Phase 1
0.75	Intermediate Similarity	NPD8156	Discontinued
0.75	Intermediate Similarity	NPD6037	Discontinued
0.7447	Intermediate Similarity	NPD8252	Approved
0.7447	Intermediate Similarity	NPD8099	Discontinued
0.7447	Intermediate Similarity	NPD8251	Approved
0.7387	Intermediate Similarity	NPD4420	Approved
0.7374	Intermediate Similarity	NPD6030	Approved
0.7374	Intermediate Similarity	NPD6031	Approved
0.7368	Intermediate Similarity	NPD7479	Phase 2
0.734	Intermediate Similarity	NPD6365	Clinical (unspecified phase)
0.734	Intermediate Similarity	NPD4481	Phase 3
0.7327	Intermediate Similarity	NPD5006	Approved
0.7327	Intermediate Similarity	NPD5005	Approved
0.7326	Intermediate Similarity	NPD3051	Approved
0.7302	Intermediate Similarity	NPD5938	Phase 3
0.7294	Intermediate Similarity	NPD6723	Discontinued
0.7288	Intermediate Similarity	NPD3301	Approved
0.7243	Intermediate Similarity	NPD6788	Approved
0.7225	Intermediate Similarity	NPD5600	Discontinued
0.7219	Intermediate Similarity	NPD7201	Clinical (unspecified phase)
0.7216	Intermediate Similarity	NPD5917	Clinical (unspecified phase)
0.7215	Intermediate Similarity	NPD6625	Approved
0.7196	Intermediate Similarity	NPD2970	Approved
0.7196	Intermediate Similarity	NPD2969	Approved
0.7188	Intermediate Similarity	NPD5900	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD8054	Approved
0.7179	Intermediate Similarity	NPD8053	Approved
0.7158	Intermediate Similarity	NPD2489	Approved
0.7158	Intermediate Similarity	NPD27	Approved
0.7157	Intermediate Similarity	NPD7906	Approved
0.7151	Intermediate Similarity	NPD4581	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD5521	Clinical (unspecified phase)
0.712	Intermediate Similarity	NPD5602	Clinical (unspecified phase)
0.7112	Intermediate Similarity	NPD7833	Phase 2
0.7112	Intermediate Similarity	NPD7831	Phase 2
0.7112	Intermediate Similarity	NPD7832	Clinical (unspecified phase)
0.7111	Intermediate Similarity	NPD2421	Approved
0.7111	Intermediate Similarity	NPD2420	Approved
0.7104	Intermediate Similarity	NPD4017	Approved
0.7098	Intermediate Similarity	NPD3920	Phase 2
0.709	Intermediate Similarity	NPD3984	Clinical (unspecified phase)
0.709	Intermediate Similarity	NPD3983	Phase 3
0.7085	Intermediate Similarity	NPD6656	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD4498	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD7298	Approved
0.7079	Intermediate Similarity	NPD6621	Clinical (unspecified phase)
0.7079	Intermediate Similarity	NPD7238	Clinical (unspecified phase)
0.7065	Intermediate Similarity	NPD6493	Phase 3
0.7062	Intermediate Similarity	NPD6496	Clinical (unspecified phase)
0.705	Intermediate Similarity	NPD3924	Approved
0.705	Intermediate Similarity	NPD3922	Approved
0.705	Intermediate Similarity	NPD3923	Approved
0.705	Intermediate Similarity	NPD3921	Approved
0.7041	Intermediate Similarity	NPD4577	Approved
0.7041	Intermediate Similarity	NPD7312	Approved
0.7041	Intermediate Similarity	NPD7311	Approved
0.7041	Intermediate Similarity	NPD7313	Approved
0.7041	Intermediate Similarity	NPD4578	Approved
0.7041	Intermediate Similarity	NPD7310	Approved
0.7027	Intermediate Similarity	NPD4772	Phase 2
0.7027	Intermediate Similarity	NPD4773	Phase 2
0.7026	Intermediate Similarity	NPD7149	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD4663	Approved
0.7011	Intermediate Similarity	NPD6357	Discontinued
0.7005	Intermediate Similarity	NPD7309	Approved
0.6984	Remote Similarity	NPD7400	Phase 3
0.6979	Remote Similarity	NPD6607	Clinical (unspecified phase)
0.6963	Remote Similarity	NPD6071	Discontinued
0.6961	Remote Similarity	NPD6877	Discontinued
0.6954	Remote Similarity	NPD4475	Approved
0.6954	Remote Similarity	NPD4474	Approved
0.6954	Remote Similarity	NPD2968	Approved
0.6954	Remote Similarity	NPD2971	Approved
0.6952	Remote Similarity	NPD6818	Clinical (unspecified phase)
0.6941	Remote Similarity	NPD7223	Discontinued
0.6941	Remote Similarity	NPD7224	Discontinued
0.6927	Remote Similarity	NPD4083	Discontinued
0.6915	Remote Similarity	NPD6063	Approved
0.6915	Remote Similarity	NPD2563	Approved
0.6915	Remote Similarity	NPD2560	Approved
0.6912	Remote Similarity	NPD6284	Clinical (unspecified phase)
0.6911	Remote Similarity	NPD6107	Approved
0.6911	Remote Similarity	NPD4986	Clinical (unspecified phase)
0.6911	Remote Similarity	NPD7802	Discontinued
0.6906	Remote Similarity	NPD5307	Clinical (unspecified phase)
0.6906	Remote Similarity	NPD5241	Discontinued
0.6905	Remote Similarity	NPD5658	Approved
0.6904	Remote Similarity	NPD8453	Clinical (unspecified phase)
0.6902	Remote Similarity	NPD3641	Approved
0.6902	Remote Similarity	NPD3639	Approved
0.6902	Remote Similarity	NPD3640	Phase 3
0.6902	Remote Similarity	NPD4727	Phase 1
0.69	Remote Similarity	NPD3349	Phase 2
0.6895	Remote Similarity	NPD4796	Discontinued
0.6891	Remote Similarity	NPD2898	Approved
0.6878	Remote Similarity	NPD19	Approved
0.6878	Remote Similarity	NPD1743	Approved
0.6878	Remote Similarity	NPD1742	Approved
0.6872	Remote Similarity	NPD5810	Discontinued
0.6869	Remote Similarity	NPD7281	Phase 3
0.6869	Remote Similarity	NPD7280	Phase 3
0.6866	Remote Similarity	NPD5896	Clinical (unspecified phase)
0.6861	Remote Similarity	NPD4885	Approved
0.6856	Remote Similarity	NPD5966	Clinical (unspecified phase)
0.6834	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6829	Remote Similarity	NPD2973	Approved
0.6829	Remote Similarity	NPD2974	Approved
0.6829	Remote Similarity	NPD2975	Approved
0.6828	Remote Similarity	NPD7261	Clinical (unspecified phase)
0.6827	Remote Similarity	NPD3516	Approved
0.6827	Remote Similarity	NPD3515	Approved
0.6818	Remote Similarity	NPD3110	Approved
0.6818	Remote Similarity	NPD3109	Approved
0.6816	Remote Similarity	NPD3398	Discontinued
0.6814	Remote Similarity	NPD4846	Phase 2
0.6812	Remote Similarity	NPD6612	Phase 2
0.6809	Remote Similarity	NPD7945	Clinical (unspecified phase)
0.6809	Remote Similarity	NPD1769	Discontinued
0.6802	Remote Similarity	NPD6996	Clinical (unspecified phase)
0.68	Remote Similarity	NPD5718	Phase 2
0.68	Remote Similarity	NPD6812	Clinical (unspecified phase)
0.6796	Remote Similarity	NPD5177	Phase 3
0.6796	Remote Similarity	NPD5071	Phase 2
0.6788	Remote Similarity	NPD5847	Phase 1
0.6782	Remote Similarity	NPD5752	Clinical (unspecified phase)
0.6782	Remote Similarity	NPD3408	Clinical (unspecified phase)
0.6781	Remote Similarity	NPD6503	Clinical (unspecified phase)
0.678	Remote Similarity	NPD7667	Clinical (unspecified phase)
0.6774	Remote Similarity	NPD814	Clinical (unspecified phase)
0.6773	Remote Similarity	NPD7279	Phase 2
0.6773	Remote Similarity	NPD7278	Phase 2
0.6766	Remote Similarity	NPD4951	Discontinued
0.6765	Remote Similarity	NPD6046	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD3837	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD8095	Phase 1
0.676	Remote Similarity	NPD4108	Discontinued
0.6758	Remote Similarity	NPD5754	Discontinued
0.6758	Remote Similarity	NPD6748	Discontinued
0.6757	Remote Similarity	NPD6090	Discontinued
0.6756	Remote Similarity	NPD6494	Phase 2
0.675	Remote Similarity	NPD6021	Clinical (unspecified phase)
0.6749	Remote Similarity	NPD2488	Approved
0.6749	Remote Similarity	NPD5641	Discontinued
0.6749	Remote Similarity	NPD2490	Approved
0.6748	Remote Similarity	NPD7034	Discontinued
0.6744	Remote Similarity	NPD7571	Clinical (unspecified phase)
0.6743	Remote Similarity	NPD2669	Clinical (unspecified phase)
0.6737	Remote Similarity	NPD2358	Clinical (unspecified phase)
0.6731	Remote Similarity	NPD4580	Approved
0.673	Remote Similarity	NPD5530	Phase 1
0.672	Remote Similarity	NPD5976	Discontinued
0.6716	Remote Similarity	NPD6339	Approved
0.6716	Remote Similarity	NPD6340	Approved
0.6712	Remote Similarity	NPD7858	Clinical (unspecified phase)
0.6703	Remote Similarity	NPD1424	Approved
0.6701	Remote Similarity	NPD5313	Approved
0.6701	Remote Similarity	NPD5312	Approved
0.6701	Remote Similarity	NPD4010	Discontinued
0.67	Remote Similarity	NPD2845	Phase 2
0.67	Remote Similarity	NPD2843	Phase 2
0.6699	Remote Similarity	NPD2494	Approved
0.6699	Remote Similarity	NPD3452	Approved
0.6699	Remote Similarity	NPD3450	Approved
0.6699	Remote Similarity	NPD2493	Approved
0.6698	Remote Similarity	NPD7222	Phase 2
0.6698	Remote Similarity	NPD7827	Phase 1
0.6685	Remote Similarity	NPD3845	Phase 1
0.6684	Remote Similarity	NPD2978	Approved
0.6684	Remote Similarity	NPD2977	Approved
0.6683	Remote Similarity	NPD7125	Discontinued
0.6682	Remote Similarity	NPD8149	Discontinued
0.6667	Remote Similarity	NPD554	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6687	Approved
0.6667	Remote Similarity	NPD6688	Approved
0.6667	Remote Similarity	NPD6533	Clinical (unspecified phase)
0.665	Remote Similarity	NPD7243	Clinical (unspecified phase)
0.665	Remote Similarity	NPD4418	Discontinued
0.6649	Remote Similarity	NPD6457	Approved
0.6649	Remote Similarity	NPD7598	Phase 2
0.6634	Remote Similarity	NPD5087	Clinical (unspecified phase)
0.6633	Remote Similarity	NPD6211	Clinical (unspecified phase)
0.6632	Remote Similarity	NPD3383	Approved
0.6632	Remote Similarity	NPD3384	Approved
0.6632	Remote Similarity	NPD3382	Approved
0.662	Remote Similarity	NPD7225	Discontinued
0.6615	Remote Similarity	NPD4166	Phase 2
0.6614	Remote Similarity	NPD3296	Phase 1
0.6613	Remote Similarity	NPD7020	Approved

Structure

CID302001 OpenBabel06191716112D 28 33 0 0 1 0 0 0 0 0999 V2000 -0.2857 2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8678 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0826 1.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 -2.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8464 -2.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5397 -1.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3867 -0.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6935 -2.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6935 -0.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0439 -1.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2337 1.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8470 -2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6934 -0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8464 -1.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8470 -1.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3870 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5399 -2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5399 -1.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6937 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 -0.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5408 0.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 0.4887 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 1.4666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2340 0.4881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4695 -2.7455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4695 -1.1641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 1.9539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 16 1 0 0 0 0 8 12 2 0 0 0 0 8 17 1 0 0 0 0 9 15 2 0 0 0 0 9 18 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 25 1 0 0 0 0 11 28 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 16 25 1 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5317235
ChEMBL	CHEMBL3114674
ZINC

Physicochemical Properties

Molecular Weight:	377.13
ALogP:	-0.1591
MLogP:	3.22
XLogP:	3.566
# Rotatable Bonds:	4
Polar Surface Area:	49.39
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	6
# Heavy Atoms:	28

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