NPASS Natural Product

Natural Product: NPC470561

Natural Product ID:	NPC470561
Common Name:	(-)-(1's)-1'-O-Methyl-7-Chloroaverantin
IUPAC Name:	2-chloro-1,3,6,8-tetrahydroxy-7-[(1S)-1-methoxyhexyl]anthracene-9,10-dione
Synonyms:
Molecular Formula:	C21H21ClO7
Standard InCHIKey:	KGTDNRSYXXWABH-ZDUSSCGKSA-N
Standard InCHI:	InChI=1S/C21H21ClO7/c1-3-4-5-6-13(29-2)16-11(23)7-9-14(20(16)27)19(26)15-10(18(9)25)8-12(24)17(22)21(15)28/h7-8,13,23-24,27-28H,3-6H2,1-2H3/t13-/m0/s1
Canonical SMILES:	CCCCC[C@@H](c1c(O)cc2c(c1O)C(=O)c1c(C2=O)cc(c(c1O)Cl)O)OC
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
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota				PMID[22703109]

Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Cell Line	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT395	Cell Line	SF-268	Homo sapiens	IC50	=	34060	nM	DrugMatrix in vitro pharmacology data
NPT397	Cell Line	NCI-H460	Homo sapiens	IC50	=	37190	nM	24472146
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	26090	nM	12762821

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 NPC470561 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	341
0.1-0.2	1436
0.2-0.3	2786
0.3-0.4	7191
0.4-0.5	6616
0.5-0.6	4075
0.6-0.7	5067
0.7-0.8	3251
0.8-0.85	103
0.85-0.9	16
0.9-0.95	3
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9935	High Similarity	NPC470563
0.9675	High Similarity	NPC470559
0.9623	High Similarity	NPC470562
0.9563	High Similarity	NPC470560
0.9419	High Similarity	NPC470564
0.9379	High Similarity	NPC470565
0.9024	High Similarity	NPC277865
0.8976	High Similarity	NPC264922
0.897	High Similarity	NPC474857
0.8896	High Similarity	NPC34482
0.8875	High Similarity	NPC197326
0.8839	High Similarity	NPC470570
0.8831	High Similarity	NPC48762
0.871	High Similarity	NPC21599
0.871	High Similarity	NPC193703
0.8621	High Similarity	NPC316091
0.8616	High Similarity	NPC470568
0.8581	High Similarity	NPC135524
0.8562	High Similarity	NPC470569
0.8516	High Similarity	NPC305845
0.8516	High Similarity	NPC204045
0.8514	High Similarity	NPC313386
0.85	High Similarity	NPC280295
0.8488	Intermediate Similarity	NPC306240
0.8471	Intermediate Similarity	NPC470422
0.8439	Intermediate Similarity	NPC151292
0.8428	Intermediate Similarity	NPC312929
0.8428	Intermediate Similarity	NPC245584
0.8428	Intermediate Similarity	NPC190648
0.8428	Intermediate Similarity	NPC126767
0.8428	Intermediate Similarity	NPC56433
0.8428	Intermediate Similarity	NPC289042
0.8428	Intermediate Similarity	NPC118027
0.84	Intermediate Similarity	NPC191606
0.8395	Intermediate Similarity	NPC40356
0.8395	Intermediate Similarity	NPC154683
0.8387	Intermediate Similarity	NPC138099
0.8387	Intermediate Similarity	NPC242994
0.8385	Intermediate Similarity	NPC147735
0.8385	Intermediate Similarity	NPC290954
0.8385	Intermediate Similarity	NPC255641
0.8383	Intermediate Similarity	NPC470081
0.8377	Intermediate Similarity	NPC471905
0.8373	Intermediate Similarity	NPC298401
0.8372	Intermediate Similarity	NPC45072
0.8354	Intermediate Similarity	NPC280497
0.8354	Intermediate Similarity	NPC244691
0.8354	Intermediate Similarity	NPC471906
0.8344	Intermediate Similarity	NPC474961
0.8333	Intermediate Similarity	NPC313541
0.8333	Intermediate Similarity	NPC169452
0.8333	Intermediate Similarity	NPC181560
0.8323	Intermediate Similarity	NPC473696
0.8323	Intermediate Similarity	NPC245122
0.8323	Intermediate Similarity	NPC474096
0.8312	Intermediate Similarity	NPC254847
0.8272	Intermediate Similarity	NPC294646
0.8269	Intermediate Similarity	NPC190457
0.8258	Intermediate Similarity	NPC53414
0.8258	Intermediate Similarity	NPC53206
0.8239	Intermediate Similarity	NPC19896
0.8235	Intermediate Similarity	NPC472032
0.8232	Intermediate Similarity	NPC208806
0.8228	Intermediate Similarity	NPC193555
0.8225	Intermediate Similarity	NPC173352
0.8225	Intermediate Similarity	NPC68850
0.8225	Intermediate Similarity	NPC58653
0.8225	Intermediate Similarity	NPC73544
0.8199	Intermediate Similarity	NPC477569
0.8199	Intermediate Similarity	NPC34802
0.8194	Intermediate Similarity	NPC191976
0.8193	Intermediate Similarity	NPC472404
0.8187	Intermediate Similarity	NPC184518
0.8187	Intermediate Similarity	NPC49282
0.8182	Intermediate Similarity	NPC66508
0.8182	Intermediate Similarity	NPC226656
0.8176	Intermediate Similarity	NPC474061
0.8176	Intermediate Similarity	NPC28669
0.8176	Intermediate Similarity	NPC311679
0.8176	Intermediate Similarity	NPC167663
0.8165	Intermediate Similarity	NPC246638
0.816	Intermediate Similarity	NPC205766
0.8153	Intermediate Similarity	NPC143438
0.8146	Intermediate Similarity	NPC474499
0.8144	Intermediate Similarity	NPC324736
0.8121	Intermediate Similarity	NPC107109
0.8118	Intermediate Similarity	NPC471685
0.8117	Intermediate Similarity	NPC267205
0.8113	Intermediate Similarity	NPC73061
0.811	Intermediate Similarity	NPC232645
0.811	Intermediate Similarity	NPC478148
0.811	Intermediate Similarity	NPC72958
0.811	Intermediate Similarity	NPC149526
0.811	Intermediate Similarity	NPC474417
0.8103	Intermediate Similarity	NPC471684
0.8098	Intermediate Similarity	NPC477566
0.8098	Intermediate Similarity	NPC329933
0.8098	Intermediate Similarity	NPC477567
0.8084	Intermediate Similarity	NPC199463
0.8084	Intermediate Similarity	NPC37543
0.8081	Intermediate Similarity	NPC108948
0.8075	Intermediate Similarity	NPC478019
0.807	Intermediate Similarity	NPC301846
0.8065	Intermediate Similarity	NPC166480
0.8065	Intermediate Similarity	NPC282780
0.8065	Intermediate Similarity	NPC44437
0.8063	Intermediate Similarity	NPC159721
0.8063	Intermediate Similarity	NPC84266
0.8063	Intermediate Similarity	NPC66593
0.8061	Intermediate Similarity	NPC87708
0.805	Intermediate Similarity	NPC472603
0.8047	Intermediate Similarity	NPC472405
0.8037	Intermediate Similarity	NPC172329
0.8037	Intermediate Similarity	NPC2569
0.8024	Intermediate Similarity	NPC5379
0.8024	Intermediate Similarity	NPC14561
0.8024	Intermediate Similarity	NPC77807
0.8012	Intermediate Similarity	NPC214632
0.8012	Intermediate Similarity	NPC42540
0.8012	Intermediate Similarity	NPC93552
0.8012	Intermediate Similarity	NPC151607
0.8	Intermediate Similarity	NPC94076
0.8	Intermediate Similarity	NPC182255
0.8	Intermediate Similarity	NPC46882
0.8	Intermediate Similarity	NPC132990
0.8	Intermediate Similarity	NPC49108
0.7988	Intermediate Similarity	NPC470342
0.7988	Intermediate Similarity	NPC65589
0.7988	Intermediate Similarity	NPC288036
0.7988	Intermediate Similarity	NPC470810
0.7988	Intermediate Similarity	NPC158338
0.7988	Intermediate Similarity	NPC97029
0.7988	Intermediate Similarity	NPC100985
0.7988	Intermediate Similarity	NPC472052
0.7988	Intermediate Similarity	NPC472060
0.7988	Intermediate Similarity	NPC97028
0.7987	Intermediate Similarity	NPC472601
0.7987	Intermediate Similarity	NPC156872
0.7987	Intermediate Similarity	NPC472600
0.7976	Intermediate Similarity	NPC474637
0.7976	Intermediate Similarity	NPC263483
0.7976	Intermediate Similarity	NPC178976
0.7975	Intermediate Similarity	NPC37709
0.7966	Intermediate Similarity	NPC471686
0.7965	Intermediate Similarity	NPC131078
0.7965	Intermediate Similarity	NPC477835
0.7964	Intermediate Similarity	NPC66029
0.7963	Intermediate Similarity	NPC28632
0.7952	Intermediate Similarity	NPC180944
0.7952	Intermediate Similarity	NPC113608
0.7952	Intermediate Similarity	NPC470340
0.7952	Intermediate Similarity	NPC51824
0.7952	Intermediate Similarity	NPC470337
0.7952	Intermediate Similarity	NPC268992
0.7952	Intermediate Similarity	NPC470338
0.795	Intermediate Similarity	NPC471731
0.7946	Intermediate Similarity	NPC154720
0.7939	Intermediate Similarity	NPC477914
0.7939	Intermediate Similarity	NPC202595
0.7937	Intermediate Similarity	NPC253822
0.7937	Intermediate Similarity	NPC290550
0.7937	Intermediate Similarity	NPC472605
0.7937	Intermediate Similarity	NPC472604
0.7937	Intermediate Similarity	NPC187843
0.7931	Intermediate Similarity	NPC474004
0.7927	Intermediate Similarity	NPC472056
0.7927	Intermediate Similarity	NPC256672
0.7927	Intermediate Similarity	NPC7025
0.7927	Intermediate Similarity	NPC27221
0.7919	Intermediate Similarity	NPC234497
0.7919	Intermediate Similarity	NPC107009
0.7919	Intermediate Similarity	NPC472058
0.7919	Intermediate Similarity	NPC105414
0.7919	Intermediate Similarity	NPC470566
0.7919	Intermediate Similarity	NPC324522
0.7919	Intermediate Similarity	NPC470341
0.7914	Intermediate Similarity	NPC225173
0.7914	Intermediate Similarity	NPC300540
0.7914	Intermediate Similarity	NPC147250
0.7914	Intermediate Similarity	NPC163846
0.7907	Intermediate Similarity	NPC472051
0.7907	Intermediate Similarity	NPC472057
0.7904	Intermediate Similarity	NPC329844
0.7904	Intermediate Similarity	NPC169990
0.7904	Intermediate Similarity	NPC155686
0.7904	Intermediate Similarity	NPC210942
0.7901	Intermediate Similarity	NPC475201
0.7898	Intermediate Similarity	NPC477568
0.7892	Intermediate Similarity	NPC230848
0.7888	Intermediate Similarity	NPC268204
0.7888	Intermediate Similarity	NPC52789
0.7888	Intermediate Similarity	NPC26051
0.7888	Intermediate Similarity	NPC55832
0.7888	Intermediate Similarity	NPC137649
0.7888	Intermediate Similarity	NPC471733
0.7882	Intermediate Similarity	NPC84571
0.7882	Intermediate Similarity	NPC284495
0.7879	Intermediate Similarity	NPC65775
0.7879	Intermediate Similarity	NPC10027
0.7879	Intermediate Similarity	NPC477221

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470561 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	334
0.1-0.2	1045
0.2-0.3	1578
0.3-0.4	2834
0.4-0.5	2099
0.5-0.6	932
0.6-0.7	281
0.7-0.8	57
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
0.8312	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7836	Intermediate Similarity	NPD6959	Discontinued
0.7791	Intermediate Similarity	NPD7390	Discontinued
0.7688	Intermediate Similarity	NPD6232	Discontinued
0.7657	Intermediate Similarity	NPD7473	Discontinued
0.7588	Intermediate Similarity	NPD7819	Suspended
0.753	Intermediate Similarity	NPD2532	Approved
0.753	Intermediate Similarity	NPD2533	Approved
0.753	Intermediate Similarity	NPD2534	Approved
0.7516	Intermediate Similarity	NPD1510	Phase 2
0.75	Intermediate Similarity	NPD1607	Approved
0.7485	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD1470	Approved
0.7442	Intermediate Similarity	NPD8438	Clinical (unspecified phase)
0.7442	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7425	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7412	Intermediate Similarity	NPD4380	Phase 2
0.7378	Intermediate Similarity	NPD1549	Phase 2
0.7375	Intermediate Similarity	NPD1240	Approved
0.7362	Intermediate Similarity	NPD5408	Approved
0.7362	Intermediate Similarity	NPD5404	Approved
0.7362	Intermediate Similarity	NPD5405	Approved
0.7362	Intermediate Similarity	NPD5406	Approved
0.7321	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7317	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7317	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD2403	Approved
0.7273	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD7411	Suspended
0.7267	Intermediate Similarity	NPD943	Approved
0.7257	Intermediate Similarity	NPD7075	Discontinued
0.7256	Intermediate Similarity	NPD2796	Approved
0.7251	Intermediate Similarity	NPD3226	Approved
0.7226	Intermediate Similarity	NPD1201	Approved
0.7225	Intermediate Similarity	NPD1934	Approved
0.7184	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7182	Intermediate Similarity	NPD5844	Phase 1
0.7152	Intermediate Similarity	NPD2935	Discontinued
0.7126	Intermediate Similarity	NPD6801	Discontinued
0.7118	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7111	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD4363	Phase 3
0.7105	Intermediate Similarity	NPD4360	Phase 2
0.7102	Intermediate Similarity	NPD7768	Phase 2
0.7102	Intermediate Similarity	NPD3882	Suspended
0.709	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD2801	Approved
0.7079	Intermediate Similarity	NPD5494	Approved
0.7062	Intermediate Similarity	NPD3749	Approved
0.7024	Intermediate Similarity	NPD2800	Approved
0.7017	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7017	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7017	Intermediate Similarity	NPD6166	Phase 2
0.7011	Intermediate Similarity	NPD6599	Discontinued
0.7006	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD2346	Discontinued
0.7	Intermediate Similarity	NPD5711	Approved
0.7	Intermediate Similarity	NPD5710	Approved
0.6988	Remote Similarity	NPD651	Clinical (unspecified phase)
0.6982	Remote Similarity	NPD3750	Approved
0.6979	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6979	Remote Similarity	NPD4361	Phase 2
0.6973	Remote Similarity	NPD6559	Discontinued
0.697	Remote Similarity	NPD6651	Approved
0.6968	Remote Similarity	NPD8150	Discontinued
0.6966	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD1511	Approved
0.694	Remote Similarity	NPD3818	Discontinued
0.6927	Remote Similarity	NPD6535	Approved
0.6927	Remote Similarity	NPD6534	Approved
0.6923	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD2370	Clinical (unspecified phase)
0.6882	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD1512	Approved
0.686	Remote Similarity	NPD7040	Clinical (unspecified phase)
0.686	Remote Similarity	NPD6799	Approved
0.686	Remote Similarity	NPD7041	Phase 2
0.6857	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6855	Remote Similarity	NPD4878	Approved
0.6845	Remote Similarity	NPD6099	Approved
0.6845	Remote Similarity	NPD6100	Approved
0.6845	Remote Similarity	NPD1551	Phase 2
0.6837	Remote Similarity	NPD6781	Approved
0.6837	Remote Similarity	NPD6778	Approved
0.6837	Remote Similarity	NPD6782	Approved
0.6837	Remote Similarity	NPD6777	Approved
0.6837	Remote Similarity	NPD6776	Approved
0.6837	Remote Similarity	NPD6780	Approved
0.6837	Remote Similarity	NPD6779	Approved
0.6829	Remote Similarity	NPD3764	Approved
0.6828	Remote Similarity	NPD5953	Discontinued
0.6821	Remote Similarity	NPD7699	Phase 2
0.6821	Remote Similarity	NPD7700	Phase 2
0.6816	Remote Similarity	NPD8151	Discontinued
0.6811	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6807	Remote Similarity	NPD230	Phase 1
0.6806	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6805	Remote Similarity	NPD2344	Approved
0.6786	Remote Similarity	NPD2799	Discontinued
0.6784	Remote Similarity	NPD7003	Approved
0.6774	Remote Similarity	NPD7074	Phase 3
0.6761	Remote Similarity	NPD7458	Discontinued
0.676	Remote Similarity	NPD3817	Phase 2
0.6744	Remote Similarity	NPD3887	Approved
0.6743	Remote Similarity	NPD920	Approved
0.6742	Remote Similarity	NPD37	Approved
0.6734	Remote Similarity	NPD7698	Approved
0.6734	Remote Similarity	NPD7696	Phase 3
0.6734	Remote Similarity	NPD7697	Approved
0.6734	Remote Similarity	NPD7435	Discontinued
0.6731	Remote Similarity	NPD405	Clinical (unspecified phase)
0.672	Remote Similarity	NPD8313	Approved
0.672	Remote Similarity	NPD8312	Approved
0.672	Remote Similarity	NPD7054	Approved
0.672	Remote Similarity	NPD7286	Phase 2
0.6704	Remote Similarity	NPD1465	Phase 2
0.6701	Remote Similarity	NPD6212	Phase 3
0.6701	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6701	Remote Similarity	NPD6213	Phase 3
0.67	Remote Similarity	NPD8319	Approved
0.67	Remote Similarity	NPD8320	Phase 1
0.67	Remote Similarity	NPD7870	Phase 2
0.67	Remote Similarity	NPD7871	Phase 2
0.6686	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD4628	Phase 3
0.6686	Remote Similarity	NPD3748	Approved
0.6684	Remote Similarity	NPD7472	Approved
0.6667	Remote Similarity	NPD2379	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5402	Approved
0.6667	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6649	Remote Similarity	NPD6797	Phase 2
0.6649	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6648	Remote Similarity	NPD6234	Discontinued
0.6647	Remote Similarity	NPD2309	Approved
0.6647	Remote Similarity	NPD2354	Approved
0.6634	Remote Similarity	NPD6973	Clinical (unspecified phase)
0.663	Remote Similarity	NPD4965	Approved
0.663	Remote Similarity	NPD4966	Approved
0.663	Remote Similarity	NPD4967	Phase 2
0.6628	Remote Similarity	NPD1243	Approved
0.6626	Remote Similarity	NPD1164	Approved
0.6614	Remote Similarity	NPD7251	Discontinued
0.6601	Remote Similarity	NPD7701	Phase 2
0.6595	Remote Similarity	NPD3926	Phase 2
0.6585	Remote Similarity	NPD2798	Approved
0.6584	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6579	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6579	Remote Similarity	NPD7808	Phase 3
0.6578	Remote Similarity	NPD3751	Discontinued
0.6566	Remote Similarity	NPD4625	Phase 3
0.6554	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6554	Remote Similarity	NPD5403	Approved
0.6548	Remote Similarity	NPD4931	Phase 2
0.6543	Remote Similarity	NPD6020	Phase 2
0.6543	Remote Similarity	NPD3972	Approved
0.6541	Remote Similarity	NPD7229	Phase 3
0.6537	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6537	Remote Similarity	NPD7874	Approved
0.6534	Remote Similarity	NPD1578	Phase 2
0.6534	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6534	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6529	Remote Similarity	NPD4978	Clinical (unspecified phase)
0.6527	Remote Similarity	NPD2313	Discontinued
0.6527	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6527	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD4879	Approved
0.6519	Remote Similarity	NPD9493	Approved
0.6517	Remote Similarity	NPD6823	Phase 2
0.6514	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6512	Remote Similarity	NPD2353	Approved
0.6512	Remote Similarity	NPD1471	Phase 3
0.6512	Remote Similarity	NPD2355	Clinical (unspecified phase)
0.6505	Remote Similarity	NPD7801	Approved
0.65	Remote Similarity	NPD1651	Approved
0.65	Remote Similarity	NPD4196	Clinical (unspecified phase)
0.6497	Remote Similarity	NPD6273	Approved
0.6489	Remote Similarity	NPD7177	Discontinued
0.6486	Remote Similarity	NPD1247	Approved
0.6467	Remote Similarity	NPD919	Approved
0.6463	Remote Similarity	NPD1283	Approved
0.646	Remote Similarity	NPD3019	Approved
0.6457	Remote Similarity	NPD6190	Approved
0.6441	Remote Similarity	NPD5401	Approved
0.6438	Remote Similarity	NPD9545	Approved
0.6433	Remote Similarity	NPD4538	Approved
0.6433	Remote Similarity	NPD4537	Clinical (unspecified phase)
0.6433	Remote Similarity	NPD4536	Approved
0.6432	Remote Similarity	NPD3365	Discontinued
0.642	Remote Similarity	NPD3300	Phase 2
0.6418	Remote Similarity	NPD4914	Approved
0.6407	Remote Similarity	NPD4908	Phase 1
0.6404	Remote Similarity	NPD1940	Clinical (unspecified phase)
0.6402	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6402	Remote Similarity	NPD7228	Approved
0.64	Remote Similarity	NPD8166	Discontinued
0.6396	Remote Similarity	NPD3819	Phase 2
0.6395	Remote Similarity	NPD3299	Clinical (unspecified phase)
0.6392	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.638	Remote Similarity	NPD1547	Clinical (unspecified phase)

Structure

NPC470561 OpenBabel07101718222D 29 31 0 0 1 0 0 0 0 0999 V2000 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 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 -5.1962 -1.0000 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 0.0000 2.0000 0.0000 C 0 0 0 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 -0.8660 1.5000 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 1 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 -0.8660 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 0.5000 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 -1.7321 0.0000 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 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 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 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 16 2 0 0 0 0 11 23 1 0 0 0 0 12 17 2 0 0 0 0 12 24 1 0 0 0 0 13 6 1 6 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 15 19 1 0 0 0 0 15 21 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 25 2 0 0 0 0 19 26 2 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	60199738
ChEMBL	CHEMBL2071280
ZINC

Physicochemical Properties

Molecular Weight:	420.10
ALogP:	-2.8274
MLogP:	2.89
XLogP:	1.498
# Rotatable Bonds:	13
Polar Surface Area:	124.29
# H-Bond Aceptor:	3
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	29

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs