NPASS Natural Product

Natural Product: NPC244606

Natural Product ID:	NPC244606
Common Name:	Bidebiline C
IUPAC Name:
Synonyms:	Bidebiline C
Molecular Formula:	C36H28N2O6
Standard InCHIKey:	OJNKDUUHVWZPHM-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C36H28N2O6/c1-39-21-7-3-5-19-27(21)31(33-25-17(9-11-37-33)13-23-35(29(19)25)43-15-41-23)32-28-20(6-4-8-22(28)40-2)30-26-18(10-12-38-34(26)32)14-24-36(30)44-16-42-24/h3-8,13-14,37-38H,9-12,15-16H2,1-2H3
Canonical SMILES:	COc1cccc2c1c(c1c3NCCc4c3c(c3c1c(OC)ccc3)c1c(c4)OCO1)c1NCCc3c1c2c1OCOc1c3
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
NPO16759	Polyalthia debilis	Species	Annonaceae	Eukaryota	Root			PMID[12762793]
NPO2884	Annona squamosa	Species	Annonaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT485	Organism	Plasmodium falciparum (isolate K1 / Thailand)	Plasmodium falciparum K1	IC50	=	5.4	ug/ml	12762793

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 NPC244606 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	396
0.1-0.2	1741
0.2-0.3	6820
0.3-0.4	6026
0.4-0.5	7786
0.5-0.6	6671
0.6-0.7	1015
0.7-0.8	380
0.8-0.85	43
0.85-0.9	8
0.9-0.95	0
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC156728
0.9834	High Similarity	NPC295676
0.9724	High Similarity	NPC212163
0.8967	High Similarity	NPC312531
0.8798	High Similarity	NPC179704
0.875	High Similarity	NPC249405
0.8736	High Similarity	NPC287588
0.8663	High Similarity	NPC474904
0.8624	High Similarity	NPC302001
0.8587	High Similarity	NPC190461
0.8516	High Similarity	NPC6152
0.8438	Intermediate Similarity	NPC162653
0.8424	Intermediate Similarity	NPC285941
0.8352	Intermediate Similarity	NPC304659
0.8352	Intermediate Similarity	NPC86144
0.8306	Intermediate Similarity	NPC210918
0.8298	Intermediate Similarity	NPC474506
0.8298	Intermediate Similarity	NPC32413
0.8289	Intermediate Similarity	NPC23219
0.8256	Intermediate Similarity	NPC193906
0.8256	Intermediate Similarity	NPC23080
0.8251	Intermediate Similarity	NPC476432
0.8251	Intermediate Similarity	NPC24264
0.8245	Intermediate Similarity	NPC267408
0.8245	Intermediate Similarity	NPC258695
0.8245	Intermediate Similarity	NPC470879
0.8242	Intermediate Similarity	NPC189470
0.8235	Intermediate Similarity	NPC112575
0.822	Intermediate Similarity	NPC320088
0.8211	Intermediate Similarity	NPC135772
0.8207	Intermediate Similarity	NPC247389
0.8201	Intermediate Similarity	NPC477561
0.8201	Intermediate Similarity	NPC312918
0.8201	Intermediate Similarity	NPC476574
0.8201	Intermediate Similarity	NPC155442
0.8197	Intermediate Similarity	NPC225774
0.8197	Intermediate Similarity	NPC302527
0.8197	Intermediate Similarity	NPC167546
0.8197	Intermediate Similarity	NPC16805
0.8182	Intermediate Similarity	NPC477558
0.8152	Intermediate Similarity	NPC219341
0.8144	Intermediate Similarity	NPC78284
0.8135	Intermediate Similarity	NPC281581
0.8115	Intermediate Similarity	NPC276674
0.8115	Intermediate Similarity	NPC33902
0.8063	Intermediate Similarity	NPC275132
0.8033	Intermediate Similarity	NPC266753
0.8033	Intermediate Similarity	NPC232924
0.8033	Intermediate Similarity	NPC477559
0.8033	Intermediate Similarity	NPC306902
0.8033	Intermediate Similarity	NPC160298
0.8031	Intermediate Similarity	NPC57036
0.8021	Intermediate Similarity	NPC152212
0.8	Intermediate Similarity	NPC475754
0.799	Intermediate Similarity	NPC186546
0.799	Intermediate Similarity	NPC476576
0.7989	Intermediate Similarity	NPC24954
0.7979	Intermediate Similarity	NPC19520
0.7979	Intermediate Similarity	NPC149090
0.7969	Intermediate Similarity	NPC476575
0.7967	Intermediate Similarity	NPC203784
0.7967	Intermediate Similarity	NPC126519
0.7967	Intermediate Similarity	NPC170503
0.7927	Intermediate Similarity	NPC302275
0.7914	Intermediate Similarity	NPC204947
0.7906	Intermediate Similarity	NPC114364
0.7906	Intermediate Similarity	NPC320223
0.7895	Intermediate Similarity	NPC128560
0.7895	Intermediate Similarity	NPC229166
0.7895	Intermediate Similarity	NPC199465
0.7876	Intermediate Similarity	NPC73492
0.7876	Intermediate Similarity	NPC299990
0.7868	Intermediate Similarity	NPC117717
0.7842	Intermediate Similarity	NPC477020
0.7842	Intermediate Similarity	NPC192135
0.7842	Intermediate Similarity	NPC66341
0.7831	Intermediate Similarity	NPC26240
0.7831	Intermediate Similarity	NPC69712
0.7831	Intermediate Similarity	NPC477562
0.7826	Intermediate Similarity	NPC476572
0.7819	Intermediate Similarity	NPC298979
0.7814	Intermediate Similarity	NPC325871
0.7814	Intermediate Similarity	NPC99659
0.7812	Intermediate Similarity	NPC148693
0.7812	Intermediate Similarity	NPC118633
0.7812	Intermediate Similarity	NPC294790
0.7806	Intermediate Similarity	NPC296742
0.7784	Intermediate Similarity	NPC477080
0.7784	Intermediate Similarity	NPC248642
0.7778	Intermediate Similarity	NPC241055
0.7772	Intermediate Similarity	NPC475479
0.7772	Intermediate Similarity	NPC234392
0.7772	Intermediate Similarity	NPC126284
0.7772	Intermediate Similarity	NPC31311
0.7772	Intermediate Similarity	NPC243454
0.7755	Intermediate Similarity	NPC47077
0.7755	Intermediate Similarity	NPC224293
0.7755	Intermediate Similarity	NPC14507
0.7754	Intermediate Similarity	NPC475393
0.7744	Intermediate Similarity	NPC156576
0.7732	Intermediate Similarity	NPC239584
0.7717	Intermediate Similarity	NPC76079
0.7717	Intermediate Similarity	NPC41178
0.7717	Intermediate Similarity	NPC216459
0.7717	Intermediate Similarity	NPC244112
0.7717	Intermediate Similarity	NPC138487
0.7716	Intermediate Similarity	NPC112676
0.7713	Intermediate Similarity	NPC168409
0.7707	Intermediate Similarity	NPC261388
0.7705	Intermediate Similarity	NPC210148
0.7705	Intermediate Similarity	NPC233029
0.7704	Intermediate Similarity	NPC69213
0.7692	Intermediate Similarity	NPC116284
0.7689	Intermediate Similarity	NPC46451
0.7688	Intermediate Similarity	NPC478093
0.768	Intermediate Similarity	NPC474507
0.7676	Intermediate Similarity	NPC146288
0.7672	Intermediate Similarity	NPC81247
0.7672	Intermediate Similarity	NPC35627
0.7672	Intermediate Similarity	NPC476573
0.7667	Intermediate Similarity	NPC55470
0.7667	Intermediate Similarity	NPC235076
0.765	Intermediate Similarity	NPC256124
0.765	Intermediate Similarity	NPC478092
0.765	Intermediate Similarity	NPC81733
0.765	Intermediate Similarity	NPC478091
0.765	Intermediate Similarity	NPC30182
0.765	Intermediate Similarity	NPC473589
0.765	Intermediate Similarity	NPC326316
0.7644	Intermediate Similarity	NPC188420
0.7642	Intermediate Similarity	NPC100079
0.7642	Intermediate Similarity	NPC23614
0.7638	Intermediate Similarity	NPC473716
0.7638	Intermediate Similarity	NPC475597
0.7637	Intermediate Similarity	NPC211296
0.7626	Intermediate Similarity	NPC237579
0.7624	Intermediate Similarity	NPC17677
0.7619	Intermediate Similarity	NPC149471
0.7619	Intermediate Similarity	NPC271215
0.76	Intermediate Similarity	NPC24260
0.7577	Intermediate Similarity	NPC148709
0.7577	Intermediate Similarity	NPC173416
0.7577	Intermediate Similarity	NPC476577
0.7576	Intermediate Similarity	NPC214116
0.7562	Intermediate Similarity	NPC29472
0.7551	Intermediate Similarity	NPC257269
0.755	Intermediate Similarity	NPC79213
0.7541	Intermediate Similarity	NPC92541
0.7539	Intermediate Similarity	NPC81218
0.7539	Intermediate Similarity	NPC205421
0.7539	Intermediate Similarity	NPC158376
0.7539	Intermediate Similarity	NPC145832
0.7539	Intermediate Similarity	NPC117188
0.7539	Intermediate Similarity	NPC306555
0.7539	Intermediate Similarity	NPC12053
0.7539	Intermediate Similarity	NPC474931
0.7527	Intermediate Similarity	NPC93593
0.7526	Intermediate Similarity	NPC78222
0.7526	Intermediate Similarity	NPC253043
0.7526	Intermediate Similarity	NPC306843
0.7526	Intermediate Similarity	NPC196447
0.7526	Intermediate Similarity	NPC96603
0.7526	Intermediate Similarity	NPC477563
0.7526	Intermediate Similarity	NPC136508
0.7526	Intermediate Similarity	NPC13504
0.7526	Intermediate Similarity	NPC212794
0.7524	Intermediate Similarity	NPC159101
0.7513	Intermediate Similarity	NPC227060
0.7513	Intermediate Similarity	NPC10908
0.7513	Intermediate Similarity	NPC198498
0.7513	Intermediate Similarity	NPC276890
0.7513	Intermediate Similarity	NPC63646
0.7513	Intermediate Similarity	NPC115284
0.7513	Intermediate Similarity	NPC317439
0.7513	Intermediate Similarity	NPC475215
0.7513	Intermediate Similarity	NPC76682
0.7513	Intermediate Similarity	NPC317145
0.7513	Intermediate Similarity	NPC108434
0.7512	Intermediate Similarity	NPC471489
0.75	Intermediate Similarity	NPC48490
0.75	Intermediate Similarity	NPC274661
0.75	Intermediate Similarity	NPC40496
0.75	Intermediate Similarity	NPC11296
0.75	Intermediate Similarity	NPC175890
0.75	Intermediate Similarity	NPC7393
0.75	Intermediate Similarity	NPC119068
0.75	Intermediate Similarity	NPC82763
0.75	Intermediate Similarity	NPC82457
0.75	Intermediate Similarity	NPC222561
0.7487	Intermediate Similarity	NPC247639
0.7487	Intermediate Similarity	NPC25084
0.7487	Intermediate Similarity	NPC477186
0.7486	Intermediate Similarity	NPC475959
0.7474	Intermediate Similarity	NPC324144
0.7474	Intermediate Similarity	NPC251580
0.7474	Intermediate Similarity	NPC2314
0.7474	Intermediate Similarity	NPC12424
0.7474	Intermediate Similarity	NPC41376
0.7474	Intermediate Similarity	NPC129518
0.7463	Intermediate Similarity	NPC60295

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC244606 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	233
0.1-0.2	780
0.2-0.3	1026
0.3-0.4	1522
0.4-0.5	3117
0.5-0.6	1992
0.6-0.7	456
0.7-0.8	35
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.798	Intermediate Similarity	NPD4859	Phase 1
0.7689	Intermediate Similarity	NPD3763	Approved
0.7513	Intermediate Similarity	NPD8099	Discontinued
0.7513	Intermediate Similarity	NPD8252	Approved
0.7513	Intermediate Similarity	NPD8251	Approved
0.75	Intermediate Similarity	NPD8453	Clinical (unspecified phase)
0.7474	Intermediate Similarity	NPD8156	Discontinued
0.7436	Intermediate Similarity	NPD7479	Phase 2
0.7433	Intermediate Similarity	NPD7298	Approved
0.7432	Intermediate Similarity	NPD6723	Discontinued
0.7337	Intermediate Similarity	NPD4584	Approved
0.7327	Intermediate Similarity	NPD7858	Clinical (unspecified phase)
0.7296	Intermediate Similarity	NPD5810	Discontinued
0.7277	Intermediate Similarity	NPD7922	Phase 1
0.7258	Intermediate Similarity	NPD6030	Approved
0.7258	Intermediate Similarity	NPD6031	Approved
0.7255	Intermediate Similarity	NPD7262	Phase 1
0.725	Intermediate Similarity	NPD8054	Approved
0.725	Intermediate Similarity	NPD8053	Approved
0.7202	Intermediate Similarity	NPD6037	Discontinued
0.7184	Intermediate Similarity	NPD5582	Discontinued
0.7174	Intermediate Similarity	NPD5084	Clinical (unspecified phase)
0.7163	Intermediate Similarity	NPD3816	Phase 1
0.7163	Intermediate Similarity	NPD3815	Phase 1
0.7143	Intermediate Similarity	NPD8149	Discontinued
0.7143	Intermediate Similarity	NPD3515	Approved
0.7143	Intermediate Similarity	NPD3516	Approved
0.7104	Intermediate Similarity	NPD4664	Clinical (unspecified phase)
0.7092	Intermediate Similarity	NPD4083	Discontinued
0.7059	Intermediate Similarity	NPD3349	Phase 2
0.7056	Intermediate Similarity	NPD4481	Phase 3
0.7048	Intermediate Similarity	NPD6612	Phase 2
0.7041	Intermediate Similarity	NPD3051	Approved
0.703	Intermediate Similarity	NPD5917	Clinical (unspecified phase)
0.7004	Intermediate Similarity	NPD4885	Approved
0.6984	Remote Similarity	NPD4727	Phase 1
0.6971	Remote Similarity	NPD6493	Phase 3
0.6959	Remote Similarity	NPD4581	Clinical (unspecified phase)
0.6952	Remote Similarity	NPD5071	Phase 2
0.6942	Remote Similarity	NPD5896	Clinical (unspecified phase)
0.6942	Remote Similarity	NPD3408	Clinical (unspecified phase)
0.6935	Remote Similarity	NPD5602	Clinical (unspecified phase)
0.692	Remote Similarity	NPD6503	Clinical (unspecified phase)
0.6919	Remote Similarity	NPD2970	Approved
0.6919	Remote Similarity	NPD2969	Approved
0.6915	Remote Similarity	NPD7598	Phase 2
0.6907	Remote Similarity	NPD2358	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD7034	Discontinued
0.6895	Remote Similarity	NPD5976	Discontinued
0.6872	Remote Similarity	NPD6788	Approved
0.6862	Remote Similarity	NPD6783	Clinical (unspecified phase)
0.6853	Remote Similarity	NPD7201	Clinical (unspecified phase)
0.6849	Remote Similarity	NPD7827	Phase 1
0.684	Remote Similarity	NPD8095	Phase 1
0.6827	Remote Similarity	NPD5641	Discontinued
0.6826	Remote Similarity	NPD6625	Approved
0.682	Remote Similarity	NPD5658	Approved
0.6818	Remote Similarity	NPD6107	Approved
0.6812	Remote Similarity	NPD7906	Approved
0.6804	Remote Similarity	NPD1769	Discontinued
0.68	Remote Similarity	NPD2489	Approved
0.68	Remote Similarity	NPD27	Approved
0.6792	Remote Similarity	NPD4420	Approved
0.6789	Remote Similarity	NPD1424	Approved
0.6786	Remote Similarity	NPD5930	Phase 3
0.6784	Remote Similarity	NPD4166	Phase 2
0.6782	Remote Similarity	NPD5600	Discontinued
0.6779	Remote Similarity	NPD2843	Phase 2
0.6779	Remote Similarity	NPD2845	Phase 2
0.6777	Remote Similarity	NPD7667	Clinical (unspecified phase)
0.6772	Remote Similarity	NPD3845	Phase 1
0.6769	Remote Similarity	NPD2978	Approved
0.6769	Remote Similarity	NPD2977	Approved
0.6758	Remote Similarity	NPD554	Clinical (unspecified phase)
0.6753	Remote Similarity	NPD6494	Phase 2
0.6749	Remote Similarity	NPD3920	Phase 2
0.6741	Remote Similarity	NPD8318	Clinical (unspecified phase)
0.6737	Remote Similarity	NPD2421	Approved
0.6737	Remote Similarity	NPD2420	Approved
0.6734	Remote Similarity	NPD3984	Clinical (unspecified phase)
0.6734	Remote Similarity	NPD3983	Phase 3
0.672	Remote Similarity	NPD3301	Approved
0.6716	Remote Similarity	NPD6496	Clinical (unspecified phase)
0.6716	Remote Similarity	NPD6365	Clinical (unspecified phase)
0.6715	Remote Similarity	NPD6339	Approved
0.6715	Remote Similarity	NPD6340	Approved
0.6715	Remote Similarity	NPD5087	Clinical (unspecified phase)
0.6714	Remote Similarity	NPD3921	Approved
0.6714	Remote Similarity	NPD6877	Discontinued
0.6714	Remote Similarity	NPD3924	Approved
0.6714	Remote Similarity	NPD3923	Approved
0.6714	Remote Similarity	NPD3922	Approved
0.6699	Remote Similarity	NPD7312	Approved
0.6699	Remote Similarity	NPD7310	Approved
0.6699	Remote Similarity	NPD7313	Approved
0.6699	Remote Similarity	NPD7311	Approved
0.6699	Remote Similarity	NPD2968	Approved
0.6699	Remote Similarity	NPD2971	Approved
0.6684	Remote Similarity	NPD2422	Clinical (unspecified phase)
0.6684	Remote Similarity	NPD6818	Clinical (unspecified phase)
0.6683	Remote Similarity	NPD5966	Clinical (unspecified phase)
0.6683	Remote Similarity	NPD5938	Phase 3
0.6682	Remote Similarity	NPD6526	Approved
0.6667	Remote Similarity	NPD6284	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7831	Phase 2
0.6667	Remote Similarity	NPD3647	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD8244	Phase 2
0.6667	Remote Similarity	NPD5005	Approved
0.6667	Remote Similarity	NPD7238	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5006	Approved
0.6667	Remote Similarity	NPD7832	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6656	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7833	Phase 2
0.6667	Remote Similarity	NPD7309	Approved
0.6653	Remote Similarity	NPD6773	Clinical (unspecified phase)
0.665	Remote Similarity	NPD7802	Discontinued
0.6649	Remote Similarity	NPD4017	Approved
0.6649	Remote Similarity	NPD7045	Clinical (unspecified phase)
0.6634	Remote Similarity	NPD6297	Approved
0.6634	Remote Similarity	NPD6607	Clinical (unspecified phase)
0.6632	Remote Similarity	NPD3641	Approved
0.6632	Remote Similarity	NPD3640	Phase 3
0.6632	Remote Similarity	NPD3639	Approved
0.6622	Remote Similarity	NPD8109	Clinical (unspecified phase)
0.6619	Remote Similarity	NPD7235	Clinical (unspecified phase)
0.6618	Remote Similarity	NPD4577	Approved
0.6618	Remote Similarity	NPD4578	Approved
0.6617	Remote Similarity	NPD6071	Discontinued
0.6612	Remote Similarity	NPD7955	Approved
0.6612	Remote Similarity	NPD7956	Approved
0.6604	Remote Similarity	NPD6046	Clinical (unspecified phase)
0.6603	Remote Similarity	NPD4663	Approved
0.6599	Remote Similarity	NPD2842	Clinical (unspecified phase)
0.6598	Remote Similarity	NPD2883	Discontinued
0.6598	Remote Similarity	NPD814	Clinical (unspecified phase)
0.6589	Remote Similarity	NPD6527	Approved
0.6587	Remote Similarity	NPD6021	Clinical (unspecified phase)
0.6585	Remote Similarity	NPD5900	Clinical (unspecified phase)
0.6585	Remote Similarity	NPD7708	Approved
0.6584	Remote Similarity	NPD5680	Clinical (unspecified phase)
0.6583	Remote Similarity	NPD8358	Approved
0.6578	Remote Similarity	NPD6029	Clinical (unspecified phase)
0.6578	Remote Similarity	NPD6028	Clinical (unspecified phase)
0.6577	Remote Similarity	NPD4502	Phase 2
0.6575	Remote Similarity	NPD5530	Phase 1
0.6569	Remote Similarity	NPD4498	Clinical (unspecified phase)
0.6569	Remote Similarity	NPD6230	Discontinued
0.6564	Remote Similarity	NPD6357	Discontinued
0.6564	Remote Similarity	NPD5070	Clinical (unspecified phase)
0.6564	Remote Similarity	NPD7261	Clinical (unspecified phase)
0.6562	Remote Similarity	NPD5902	Approved
0.6562	Remote Similarity	NPD5903	Approved
0.6561	Remote Similarity	NPD4598	Approved
0.6561	Remote Similarity	NPD4597	Approved
0.6553	Remote Similarity	NPD6996	Clinical (unspecified phase)
0.655	Remote Similarity	NPD4796	Discontinued
0.6547	Remote Similarity	NPD7225	Discontinued
0.6537	Remote Similarity	NPD5521	Clinical (unspecified phase)
0.6533	Remote Similarity	NPD19	Approved
0.6533	Remote Similarity	NPD1742	Approved
0.6533	Remote Similarity	NPD1743	Approved
0.6529	Remote Similarity	NPD8152	Approved
0.6529	Remote Similarity	NPD8153	Approved
0.6528	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD7149	Clinical (unspecified phase)
0.6512	Remote Similarity	NPD6621	Clinical (unspecified phase)
0.6507	Remote Similarity	NPD6851	Approved
0.6507	Remote Similarity	NPD6853	Approved
0.6507	Remote Similarity	NPD6618	Phase 2
0.6497	Remote Similarity	NPD4773	Phase 2
0.6497	Remote Similarity	NPD4772	Phase 2
0.6493	Remote Similarity	NPD3398	Discontinued
0.6491	Remote Similarity	NPD5433	Clinical (unspecified phase)
0.6485	Remote Similarity	NPD4986	Clinical (unspecified phase)
0.6482	Remote Similarity	NPD2560	Approved
0.6482	Remote Similarity	NPD2563	Approved
0.648	Remote Similarity	NPD7803	Approved
0.6478	Remote Similarity	NPD7279	Phase 2
0.6478	Remote Similarity	NPD7278	Phase 2
0.6471	Remote Similarity	NPD2898	Approved
0.6468	Remote Similarity	NPD6238	Discontinued
0.6465	Remote Similarity	NPD3382	Approved
0.6465	Remote Similarity	NPD8249	Clinical (unspecified phase)
0.6465	Remote Similarity	NPD3383	Approved
0.6465	Remote Similarity	NPD3384	Approved
0.6462	Remote Similarity	NPD5928	Phase 1
0.6459	Remote Similarity	NPD7280	Phase 3
0.6459	Remote Similarity	NPD7281	Phase 3
0.6459	Remote Similarity	NPD5895	Clinical (unspecified phase)
0.6458	Remote Similarity	NPD5241	Discontinued
0.6456	Remote Similarity	NPD5560	Clinical (unspecified phase)
0.6453	Remote Similarity	NPD5183	Approved
0.6453	Remote Similarity	NPD5186	Approved
0.6452	Remote Similarity	NPD3110	Approved
0.6452	Remote Similarity	NPD4118	Clinical (unspecified phase)
0.6452	Remote Similarity	NPD3109	Approved
0.6449	Remote Similarity	NPD4926	Clinical (unspecified phase)
0.6445	Remote Similarity	NPD4084	Clinical (unspecified phase)
0.6444	Remote Similarity	NPD7571	Clinical (unspecified phase)
0.644	Remote Similarity	NPD3060	Approved

Structure

CID244606 OpenBabel06191716042D 44 53 0 0 0 0 0 0 0 0999 V2000 1.9689 0.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1477 -2.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 2.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6262 0.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7590 2.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8130 0.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5226 1.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4271 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1098 -0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1978 -3.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3666 -1.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9952 -4.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6450 0.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6072 -2.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4371 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9162 0.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9019 0.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1930 -2.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9752 1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8007 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3064 1.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4148 -0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4371 1.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6063 -1.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9508 0.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9908 -2.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4425 0.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6016 -1.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7429 1.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9981 -1.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 0.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6057 -2.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2077 -0.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8030 -2.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 2.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1915 -0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4156 -1.1747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7931 -3.6751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9975 0.4226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2157 -1.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0249 2.6199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2910 -0.7453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 3.1199 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 39 1 0 0 0 0 2 40 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 2 0 0 0 0 8 22 2 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 41 1 0 0 0 0 15 43 1 0 0 0 0 16 42 1 0 0 0 0 16 44 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 2 0 0 0 0 19 29 1 0 0 0 0 20 28 2 0 0 0 0 20 30 1 0 0 0 0 21 27 1 0 0 0 0 21 39 1 0 0 0 0 22 28 1 0 0 0 0 22 40 1 0 0 0 0 23 35 2 0 0 0 0 23 41 1 0 0 0 0 24 36 2 0 0 0 0 24 42 1 0 0 0 0 25 29 2 0 0 0 0 25 33 1 0 0 0 0 26 30 2 0 0 0 0 26 34 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 35 43 1 0 0 0 0 36 44 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10031219
ChEMBL	CHEMBL503550
ZINC

Physicochemical Properties

Molecular Weight:	584.19
ALogP:	-1.0154
MLogP:	4.54
XLogP:	4.894
# Rotatable Bonds:	5
Polar Surface Area:	79.44
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	10
# Heavy Atoms:	44

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