NPASS Natural Product

Natural Product: NPC471685

Natural Product ID:	NPC471685
Common Name:	Napyradiomycin Cnq525.538
IUPAC Name:	(3R,4aR,10aS)-3-bromo-4a-chloro-10a-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-2,2,7-trimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
Synonyms:
Molecular Formula:	C26H32BrClO5
Standard InCHIKey:	VQGNJNAIEBZJEK-XHCSNWKWSA-N
Standard InCHI:	InChI=1S/C26H32BrClO5/c1-14(2)8-7-9-15(3)10-11-26-22(31)17-12-18(29)16(4)21(30)20(17)23(32)25(26,28)13-19(27)24(5,6)33-26/h8,10,12,19,29-30H,7,9,11,13H2,1-6H3/b15-10+/t19-,25+,26+/m1/s1
Canonical SMILES:	C/C(=CC[C@]12OC(C)(C)[C@@H](C[C@]2(Cl)C(=O)c2c(C1=O)cc(O)c(c2O)C)Br)/CCC=C(C)C
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
NPO32475	actinomycete sp.	Species	NA	NA				PMID[24328269]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	6000	nM	21856049

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 NPC471685 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	361
0.1-0.2	1417
0.2-0.3	2867
0.3-0.4	7575
0.4-0.5	6629
0.5-0.6	4914
0.6-0.7	4894
0.7-0.8	2204
0.8-0.85	18
0.85-0.9	7
0.9-0.95	3
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9277	High Similarity	NPC471686
0.9212	High Similarity	NPC158699
0.908	High Similarity	NPC311679
0.897	High Similarity	NPC108948
0.8848	High Similarity	NPC301846
0.8848	High Similarity	NPC131078
0.8757	High Similarity	NPC471684
0.8675	High Similarity	NPC73544
0.8631	High Similarity	NPC184518
0.8614	High Similarity	NPC471687
0.8364	Intermediate Similarity	NPC470564
0.8176	Intermediate Similarity	NPC470563
0.8165	Intermediate Similarity	NPC242994
0.8165	Intermediate Similarity	NPC138099
0.8155	Intermediate Similarity	NPC470559
0.8153	Intermediate Similarity	NPC471905
0.8118	Intermediate Similarity	NPC470561
0.8113	Intermediate Similarity	NPC181560
0.8113	Intermediate Similarity	NPC169452
0.8089	Intermediate Similarity	NPC191976
0.8089	Intermediate Similarity	NPC254847
0.8046	Intermediate Similarity	NPC470565
0.8038	Intermediate Similarity	NPC53206
0.8038	Intermediate Similarity	NPC53414
0.8037	Intermediate Similarity	NPC470570
0.8025	Intermediate Similarity	NPC471906
0.8012	Intermediate Similarity	NPC135524
0.8012	Intermediate Similarity	NPC193555
0.7988	Intermediate Similarity	NPC201127
0.7975	Intermediate Similarity	NPC34482
0.7962	Intermediate Similarity	NPC166480
0.7962	Intermediate Similarity	NPC282780
0.795	Intermediate Similarity	NPC246638
0.795	Intermediate Similarity	NPC110810
0.795	Intermediate Similarity	NPC305845
0.795	Intermediate Similarity	NPC204045
0.7943	Intermediate Similarity	NPC277865
0.7943	Intermediate Similarity	NPC470562
0.7937	Intermediate Similarity	NPC143438
0.7914	Intermediate Similarity	NPC193703
0.7914	Intermediate Similarity	NPC48762
0.7914	Intermediate Similarity	NPC21599
0.7901	Intermediate Similarity	NPC474961
0.7898	Intermediate Similarity	NPC470560
0.7898	Intermediate Similarity	NPC267205
0.7882	Intermediate Similarity	NPC197326
0.7879	Intermediate Similarity	NPC118027
0.7879	Intermediate Similarity	NPC289042
0.7879	Intermediate Similarity	NPC245584
0.7879	Intermediate Similarity	NPC312929
0.7879	Intermediate Similarity	NPC56433
0.7879	Intermediate Similarity	NPC190648
0.7879	Intermediate Similarity	NPC126767
0.7866	Intermediate Similarity	NPC474630
0.7866	Intermediate Similarity	NPC28632
0.7857	Intermediate Similarity	NPC40356
0.7857	Intermediate Similarity	NPC154683
0.7848	Intermediate Similarity	NPC44437
0.7844	Intermediate Similarity	NPC470568
0.7826	Intermediate Similarity	NPC190457
0.7818	Intermediate Similarity	NPC136878
0.7816	Intermediate Similarity	NPC316262
0.7816	Intermediate Similarity	NPC314653
0.7812	Intermediate Similarity	NPC53001
0.7811	Intermediate Similarity	NPC472211
0.7809	Intermediate Similarity	NPC264922
0.7805	Intermediate Similarity	NPC244691
0.7803	Intermediate Similarity	NPC245122
0.7798	Intermediate Similarity	NPC470569
0.7798	Intermediate Similarity	NPC478148
0.7798	Intermediate Similarity	NPC230848
0.7791	Intermediate Similarity	NPC308572
0.7785	Intermediate Similarity	NPC37299
0.7785	Intermediate Similarity	NPC180261
0.7784	Intermediate Similarity	NPC65775
0.7784	Intermediate Similarity	NPC80370
0.7784	Intermediate Similarity	NPC477566
0.7784	Intermediate Similarity	NPC10027
0.7784	Intermediate Similarity	NPC477567
0.7784	Intermediate Similarity	NPC120171
0.7778	Intermediate Similarity	NPC474637
0.7778	Intermediate Similarity	NPC156872
0.7771	Intermediate Similarity	NPC37709
0.7771	Intermediate Similarity	NPC34802
0.7764	Intermediate Similarity	NPC87723
0.7751	Intermediate Similarity	NPC142527
0.775	Intermediate Similarity	NPC118919
0.7744	Intermediate Similarity	NPC159721
0.7738	Intermediate Similarity	NPC290954
0.7738	Intermediate Similarity	NPC147735
0.7738	Intermediate Similarity	NPC255641
0.7738	Intermediate Similarity	NPC294646
0.773	Intermediate Similarity	NPC290550
0.7725	Intermediate Similarity	NPC94781
0.7722	Intermediate Similarity	NPC309430
0.7716	Intermediate Similarity	NPC103337
0.7716	Intermediate Similarity	NPC114620
0.7707	Intermediate Similarity	NPC259942
0.7706	Intermediate Similarity	NPC214632
0.7706	Intermediate Similarity	NPC169990
0.7706	Intermediate Similarity	NPC210942
0.7701	Intermediate Similarity	NPC475106
0.7697	Intermediate Similarity	NPC42540
0.7697	Intermediate Similarity	NPC151607
0.7697	Intermediate Similarity	NPC474857
0.7697	Intermediate Similarity	NPC29932
0.7697	Intermediate Similarity	NPC19896
0.7692	Intermediate Similarity	NPC474417
0.7692	Intermediate Similarity	NPC149526
0.7692	Intermediate Similarity	NPC72958
0.7692	Intermediate Similarity	NPC179898
0.7692	Intermediate Similarity	NPC232645
0.7688	Intermediate Similarity	NPC313368
0.7688	Intermediate Similarity	NPC249272
0.7688	Intermediate Similarity	NPC290803
0.7683	Intermediate Similarity	NPC73061
0.7683	Intermediate Similarity	NPC291078
0.7679	Intermediate Similarity	NPC158338
0.7679	Intermediate Similarity	NPC329933
0.7679	Intermediate Similarity	NPC44378
0.7679	Intermediate Similarity	NPC65589
0.7679	Intermediate Similarity	NPC280753
0.7679	Intermediate Similarity	NPC100985
0.7679	Intermediate Similarity	NPC97028
0.7679	Intermediate Similarity	NPC269420
0.7679	Intermediate Similarity	NPC84142
0.7679	Intermediate Similarity	NPC97029
0.7679	Intermediate Similarity	NPC288036
0.7677	Intermediate Similarity	NPC473691
0.7674	Intermediate Similarity	NPC263483
0.7665	Intermediate Similarity	NPC477569
0.7661	Intermediate Similarity	NPC226656
0.7661	Intermediate Similarity	NPC275575
0.7661	Intermediate Similarity	NPC66508
0.7654	Intermediate Similarity	NPC13715
0.7647	Intermediate Similarity	NPC470353
0.7647	Intermediate Similarity	NPC217447
0.7647	Intermediate Similarity	NPC45934
0.7647	Intermediate Similarity	NPC87708
0.7643	Intermediate Similarity	NPC474998
0.7643	Intermediate Similarity	NPC92624
0.764	Intermediate Similarity	NPC313717
0.764	Intermediate Similarity	NPC474004
0.764	Intermediate Similarity	NPC315306
0.7636	Intermediate Similarity	NPC84266
0.7636	Intermediate Similarity	NPC451542
0.7636	Intermediate Similarity	NPC313047
0.7636	Intermediate Similarity	NPC174905
0.7636	Intermediate Similarity	NPC295712
0.7636	Intermediate Similarity	NPC471731
0.7636	Intermediate Similarity	NPC293545
0.7636	Intermediate Similarity	NPC474203
0.7636	Intermediate Similarity	NPC167663
0.7633	Intermediate Similarity	NPC202595
0.7633	Intermediate Similarity	NPC164762
0.7633	Intermediate Similarity	NPC227122
0.7633	Intermediate Similarity	NPC150928
0.7633	Intermediate Similarity	NPC205766
0.7627	Intermediate Similarity	NPC470566
0.7625	Intermediate Similarity	NPC270899
0.7625	Intermediate Similarity	NPC12070
0.7622	Intermediate Similarity	NPC187843
0.7622	Intermediate Similarity	NPC472904
0.7622	Intermediate Similarity	NPC472603
0.7619	Intermediate Similarity	NPC172329
0.7619	Intermediate Similarity	NPC2569
0.7619	Intermediate Similarity	NPC7025
0.7619	Intermediate Similarity	NPC256672
0.7619	Intermediate Similarity	NPC112816
0.7619	Intermediate Similarity	NPC27221
0.7616	Intermediate Similarity	NPC4547
0.7616	Intermediate Similarity	NPC280497
0.7614	Intermediate Similarity	NPC472049
0.7613	Intermediate Similarity	NPC477454
0.761	Intermediate Similarity	NPC175738
0.7607	Intermediate Similarity	NPC162939
0.7607	Intermediate Similarity	NPC472903
0.7605	Intermediate Similarity	NPC271944
0.7605	Intermediate Similarity	NPC473135
0.7605	Intermediate Similarity	NPC473023
0.7605	Intermediate Similarity	NPC85393
0.7605	Intermediate Similarity	NPC196114
0.7605	Intermediate Similarity	NPC110882
0.7605	Intermediate Similarity	NPC473132
0.7605	Intermediate Similarity	NPC470676
0.7602	Intermediate Similarity	NPC472799
0.7602	Intermediate Similarity	NPC95842
0.7602	Intermediate Similarity	NPC178964
0.7602	Intermediate Similarity	NPC280530
0.7602	Intermediate Similarity	NPC329844
0.7602	Intermediate Similarity	NPC107109
0.7602	Intermediate Similarity	NPC208806
0.76	Intermediate Similarity	NPC94796
0.7593	Intermediate Similarity	NPC471452
0.7593	Intermediate Similarity	NPC194579
0.759	Intermediate Similarity	NPC227841
0.7588	Intermediate Similarity	NPC258249
0.7588	Intermediate Similarity	NPC205918
0.7588	Intermediate Similarity	NPC46882
0.7588	Intermediate Similarity	NPC91809

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC471685 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	368
0.1-0.2	1013
0.2-0.3	1668
0.3-0.4	3106
0.4-0.5	2021
0.5-0.6	739
0.6-0.7	215
0.7-0.8	30
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
0.8089	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.759	Intermediate Similarity	NPD7390	Discontinued
0.7399	Intermediate Similarity	NPD7819	Suspended
0.7337	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD1470	Approved
0.7278	Intermediate Similarity	NPD7473	Discontinued
0.7273	Intermediate Similarity	NPD7075	Discontinued
0.7247	Intermediate Similarity	NPD6959	Discontinued
0.7235	Intermediate Similarity	NPD2532	Approved
0.7235	Intermediate Similarity	NPD2534	Approved
0.7235	Intermediate Similarity	NPD2533	Approved
0.7212	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7207	Intermediate Similarity	NPD6232	Discontinued
0.72	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD943	Approved
0.7169	Intermediate Similarity	NPD5404	Approved
0.7169	Intermediate Similarity	NPD5405	Approved
0.7169	Intermediate Similarity	NPD5406	Approved
0.7169	Intermediate Similarity	NPD5408	Approved
0.7135	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7102	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7091	Intermediate Similarity	NPD1607	Approved
0.7083	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7066	Intermediate Similarity	NPD6100	Approved
0.7066	Intermediate Similarity	NPD6099	Approved
0.7062	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7029	Intermediate Similarity	NPD4380	Phase 2
0.7025	Intermediate Similarity	NPD1201	Approved
0.7022	Intermediate Similarity	NPD3882	Suspended
0.7006	Intermediate Similarity	NPD1510	Phase 2
0.6983	Remote Similarity	NPD3749	Approved
0.6982	Remote Similarity	NPD1549	Phase 2
0.6971	Remote Similarity	NPD3226	Approved
0.697	Remote Similarity	NPD1240	Approved
0.6932	Remote Similarity	NPD6599	Discontinued
0.6923	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD1512	Approved
0.6895	Remote Similarity	NPD8150	Discontinued
0.6893	Remote Similarity	NPD7411	Suspended
0.6854	Remote Similarity	NPD6801	Discontinued
0.6854	Remote Similarity	NPD1934	Approved
0.6848	Remote Similarity	NPD2403	Approved
0.6842	Remote Similarity	NPD2800	Approved
0.6831	Remote Similarity	NPD5710	Approved
0.6831	Remote Similarity	NPD5711	Approved
0.6828	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD2346	Discontinued
0.6816	Remote Similarity	NPD2801	Approved
0.6802	Remote Similarity	NPD3750	Approved
0.6782	Remote Similarity	NPD6799	Approved
0.6782	Remote Similarity	NPD1511	Approved
0.6778	Remote Similarity	NPD8438	Clinical (unspecified phase)
0.6769	Remote Similarity	NPD6534	Approved
0.6769	Remote Similarity	NPD6535	Approved
0.6765	Remote Similarity	NPD2796	Approved
0.6757	Remote Similarity	NPD6166	Phase 2
0.6757	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6757	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6757	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6752	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6751	Remote Similarity	NPD7700	Phase 2
0.6751	Remote Similarity	NPD7699	Phase 2
0.675	Remote Similarity	NPD7435	Discontinued
0.6743	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.674	Remote Similarity	NPD7768	Phase 2
0.6738	Remote Similarity	NPD5844	Phase 1
0.6724	Remote Similarity	NPD3300	Phase 2
0.6721	Remote Similarity	NPD5494	Approved
0.6716	Remote Similarity	NPD8319	Approved
0.6716	Remote Similarity	NPD8320	Phase 1
0.6686	Remote Similarity	NPD6651	Approved
0.6685	Remote Similarity	NPD3817	Phase 2
0.6683	Remote Similarity	NPD6781	Approved
0.6683	Remote Similarity	NPD6780	Approved
0.6683	Remote Similarity	NPD6777	Approved
0.6683	Remote Similarity	NPD6778	Approved
0.6683	Remote Similarity	NPD6779	Approved
0.6683	Remote Similarity	NPD6782	Approved
0.6683	Remote Similarity	NPD6776	Approved
0.6667	Remote Similarity	NPD7696	Phase 3
0.6667	Remote Similarity	NPD2935	Discontinued
0.6667	Remote Similarity	NPD7698	Approved
0.6667	Remote Similarity	NPD7697	Approved
0.6649	Remote Similarity	NPD4287	Approved
0.6647	Remote Similarity	NPD3764	Approved
0.6634	Remote Similarity	NPD7870	Phase 2
0.6634	Remote Similarity	NPD7871	Phase 2
0.6632	Remote Similarity	NPD6559	Discontinued
0.6632	Remote Similarity	NPD7251	Discontinued
0.6612	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6608	Remote Similarity	NPD3299	Clinical (unspecified phase)
0.6599	Remote Similarity	NPD4360	Phase 2
0.6599	Remote Similarity	NPD4363	Phase 3
0.6597	Remote Similarity	NPD7808	Phase 3
0.6587	Remote Similarity	NPD4625	Phase 3
0.6579	Remote Similarity	NPD6797	Phase 2
0.6561	Remote Similarity	NPD6020	Phase 2
0.6557	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6553	Remote Similarity	NPD7874	Approved
0.6553	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6545	Remote Similarity	NPD1164	Approved
0.6538	Remote Similarity	NPD1465	Phase 2
0.6537	Remote Similarity	NPD7701	Phase 2
0.6532	Remote Similarity	NPD1471	Phase 3
0.6532	Remote Similarity	NPD2344	Approved
0.6529	Remote Similarity	NPD230	Phase 1
0.6526	Remote Similarity	NPD7074	Phase 3
0.6524	Remote Similarity	NPD3926	Phase 2
0.6522	Remote Similarity	NPD4196	Clinical (unspecified phase)
0.6514	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6512	Remote Similarity	NPD2799	Discontinued
0.6512	Remote Similarity	NPD3748	Approved
0.651	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6508	Remote Similarity	NPD3751	Discontinued
0.6508	Remote Similarity	NPD3818	Discontinued
0.6505	Remote Similarity	NPD8151	Discontinued
0.6503	Remote Similarity	NPD5402	Approved
0.6503	Remote Similarity	NPD4288	Approved
0.6492	Remote Similarity	NPD5953	Discontinued
0.6482	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6482	Remote Similarity	NPD4361	Phase 2
0.6474	Remote Similarity	NPD1551	Phase 2
0.6474	Remote Similarity	NPD7054	Approved
0.6457	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6457	Remote Similarity	NPD1243	Approved
0.6442	Remote Similarity	NPD7801	Approved
0.644	Remote Similarity	NPD7472	Approved
0.6439	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6436	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6417	Remote Similarity	NPD1247	Approved
0.6413	Remote Similarity	NPD2296	Approved
0.641	Remote Similarity	NPD6785	Approved
0.641	Remote Similarity	NPD6784	Approved
0.6406	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6398	Remote Similarity	NPD919	Approved
0.6396	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6392	Remote Similarity	NPD8312	Approved
0.6392	Remote Similarity	NPD8313	Approved
0.6389	Remote Similarity	NPD5403	Approved
0.6387	Remote Similarity	NPD7286	Phase 2
0.6384	Remote Similarity	NPD2354	Approved
0.6384	Remote Similarity	NPD6190	Approved
0.6384	Remote Similarity	NPD2309	Approved
0.638	Remote Similarity	NPD3019	Approved
0.638	Remote Similarity	NPD2932	Approved
0.6364	Remote Similarity	NPD9269	Phase 2
0.634	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6327	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6325	Remote Similarity	NPD4749	Approved
0.6319	Remote Similarity	NPD9268	Approved
0.6319	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6306	Remote Similarity	NPD4750	Phase 3
0.63	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.63	Remote Similarity	NPD6212	Phase 3
0.63	Remote Similarity	NPD6213	Phase 3
0.6298	Remote Similarity	NPD920	Approved
0.6296	Remote Similarity	NPD3787	Discontinued
0.6294	Remote Similarity	NPD8434	Phase 2
0.6293	Remote Similarity	NPD6823	Phase 2
0.6278	Remote Similarity	NPD5401	Approved
0.6265	Remote Similarity	NPD4878	Approved
0.6257	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6257	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6257	Remote Similarity	NPD2313	Discontinued
0.625	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.625	Remote Similarity	NPD2355	Clinical (unspecified phase)
0.625	Remote Similarity	NPD2353	Approved
0.6236	Remote Similarity	NPD4628	Phase 3
0.6236	Remote Similarity	NPD7003	Approved
0.623	Remote Similarity	NPD7458	Discontinued
0.6213	Remote Similarity	NPD2798	Approved
0.6211	Remote Similarity	NPD7229	Phase 3
0.6207	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6201	Remote Similarity	NPD3887	Approved
0.6195	Remote Similarity	NPD4914	Approved
0.6188	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6176	Remote Similarity	NPD4975	Approved
0.6176	Remote Similarity	NPD4974	Approved
0.6167	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6163	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6159	Remote Similarity	NPD9545	Approved
0.6146	Remote Similarity	NPD5544	Approved
0.6145	Remote Similarity	NPD4879	Approved
0.6145	Remote Similarity	NPD8166	Discontinued
0.6138	Remote Similarity	NPD6234	Discontinued
0.6136	Remote Similarity	NPD4308	Phase 3
0.6135	Remote Similarity	NPD9493	Approved
0.6132	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6132	Remote Similarity	NPD7783	Phase 2
0.6129	Remote Similarity	NPD37	Approved
0.6127	Remote Similarity	NPD6663	Approved
0.6122	Remote Similarity	NPD5027	Approved
0.6122	Remote Similarity	NPD5029	Approved
0.6122	Remote Similarity	NPD5031	Approved
0.612	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6117	Remote Similarity	NPD4965	Approved
0.6117	Remote Similarity	NPD4967	Phase 2

Structure

NPC471685 OpenBabel07101718202D 33 35 0 0 1 0 0 0 0 0999 V2000 2.9283 2.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3766 3.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6425 2.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9965 2.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7036 3.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0306 2.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4177 1.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1248 0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6695 3.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6766 2.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 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 14 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 24 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 25 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 18 29 1 0 0 0 0 19 24 1 0 0 0 0 19 27 1 6 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 30 1 0 0 0 0 22 26 1 0 0 0 0 22 31 2 0 0 0 0 23 25 1 0 0 0 0 23 32 2 0 0 0 0 24 33 1 0 0 0 0 25 26 1 1 0 0 0 25 28 1 0 0 0 0 26 11 1 1 0 0 0 26 33 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	73891093
ChEMBL	CHEMBL3104840
ZINC

Physicochemical Properties

Molecular Weight:	538.11
ALogP:	3.7531
MLogP:	3.55
XLogP:	4.327
# Rotatable Bonds:	15
Polar Surface Area:	83.83
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	33

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