NPASS Natural Product

Natural Product: NPC474109

Natural Product ID:	NPC474109
Common Name:	Eucalyptone
IUPAC Name:	5-[1-[(1R,2R)-2-[(1R,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-methyl-3-oxocyclopentyl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
Synonyms:	Eucalyptone
Molecular Formula:	C28H38O7
Standard InCHIKey:	KGPNGYABEKLGJP-YGRDELDPSA-N
Standard InCHI:	InChI=1S/C28H38O7/c1-14(2)11-19(21-25(34)16(12-29)24(33)17(13-30)26(21)35)28(6)10-9-20(32)23(28)22-18(27(22,4)5)8-7-15(3)31/h12-14,18-19,22-23,33-35H,7-11H2,1-6H3/t18-,19?,22-,23-,28-/m1/s1
Canonical SMILES:	O=Cc1c(O)c(c(c(c1O)C=O)O)C([C@@]1(C)CCC(=O)[C@@H]1[C@H]1[C@H](C1(C)C)CCC(=O)C)CC(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
NPO15388	Eucalyptus globulus	Species	Myrtaceae	Eukaryota	Leaves			PMID[8864235]

Biological Activity

Activity Type	# Activity
MIC	10
Others	3

Activity Type	# Activity
Organism	10
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1483	Organism	Streptococcus sobrinus	Streptococcus sobrinus	MIC	=	25	ug/ml	8487254
NPT878	Organism	Streptococcus mutans	Streptococcus mutans	MIC	=	12.5	ug/ml	19931461
NPT5408	Organism	Capnocytophaga ochracea	Capnocytophaga ochracea	MIC	=	3.13	ug/ml	PubChem BioAssay data set
NPT2	Others	Unspecified		Inhibition	=	97.6	%	Open TG-GATES in vivo data: Biochemistry
NPT2	Others	Unspecified		Inhibition	=	4.4	%	PubChem BioAssay data set
NPT1128	Organism	Prevotella intermedia	Prevotella intermedia	MIC	=	0.78	ug/ml	12662094
NPT4829	Organism	Prevotella melaninogenica	Prevotella melaninogenica	MIC	=	3.13	ug/ml	16933872
NPT2	Others	Unspecified		Inhibition	=	44	%	18260638
NPT1129	Organism	Actinomyces viscosus	Actinomyces viscosus	MIC	=	3.13	ug/ml	19222165
NPT1483	Organism	Streptococcus sobrinus	Streptococcus sobrinus	MIC	=	25	ug/ml	18180357
NPT1127	Organism	Porphyromonas gingivalis	Porphyromonas gingivalis	MIC	=	1.56	ug/ml	25110571
NPT878	Organism	Streptococcus mutans	Streptococcus mutans	MIC	=	12.5	ug/ml	26214125
NPT1484	Organism	Fusobacterium nucleatum	Fusobacterium nucleatum	MIC	=	6.25	ug/ml	18077425

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 NPC474109 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	216
0.1-0.2	1112
0.2-0.3	2235
0.3-0.4	5455
0.4-0.5	9150
0.5-0.6	5641
0.6-0.7	5341
0.7-0.8	1665
0.8-0.85	62
0.85-0.9	5
0.9-0.95	3
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9615	High Similarity	NPC147691
0.9612	High Similarity	NPC244640
0.9612	High Similarity	NPC279291
0.9538	High Similarity	NPC299734
0.9167	High Similarity	NPC474076
0.9127	High Similarity	NPC306288
0.9048	High Similarity	NPC218333
0.8947	High Similarity	NPC474224
0.8947	High Similarity	NPC474117
0.8881	High Similarity	NPC475917
0.8712	High Similarity	NPC73203
0.8605	High Similarity	NPC66252
0.8496	Intermediate Similarity	NPC164894
0.8496	Intermediate Similarity	NPC475553
0.8485	Intermediate Similarity	NPC328983
0.8462	Intermediate Similarity	NPC232708
0.845	Intermediate Similarity	NPC229649
0.8444	Intermediate Similarity	NPC275504
0.8421	Intermediate Similarity	NPC329205
0.8421	Intermediate Similarity	NPC316625
0.8409	Intermediate Similarity	NPC475733
0.8409	Intermediate Similarity	NPC290466
0.8397	Intermediate Similarity	NPC65761
0.8397	Intermediate Similarity	NPC472029
0.8394	Intermediate Similarity	NPC475088
0.8357	Intermediate Similarity	NPC162939
0.8321	Intermediate Similarity	NPC91105
0.8296	Intermediate Similarity	NPC476119
0.8261	Intermediate Similarity	NPC474519
0.8244	Intermediate Similarity	NPC215392
0.8244	Intermediate Similarity	NPC226275
0.8188	Intermediate Similarity	NPC103105
0.8188	Intermediate Similarity	NPC285054
0.8168	Intermediate Similarity	NPC146642
0.8168	Intermediate Similarity	NPC149246
0.8156	Intermediate Similarity	NPC473622
0.8148	Intermediate Similarity	NPC116513
0.8129	Intermediate Similarity	NPC470984
0.8106	Intermediate Similarity	NPC303737
0.8102	Intermediate Similarity	NPC62219
0.8092	Intermediate Similarity	NPC294037
0.8088	Intermediate Similarity	NPC470981
0.8088	Intermediate Similarity	NPC473017
0.8074	Intermediate Similarity	NPC473691
0.8074	Intermediate Similarity	NPC267846
0.8071	Intermediate Similarity	NPC278375
0.806	Intermediate Similarity	NPC12818
0.8058	Intermediate Similarity	NPC139074
0.8058	Intermediate Similarity	NPC213485
0.8058	Intermediate Similarity	NPC40524
0.8058	Intermediate Similarity	NPC470988
0.8056	Intermediate Similarity	NPC285659
0.8056	Intermediate Similarity	NPC157497
0.8056	Intermediate Similarity	NPC81337
0.8045	Intermediate Similarity	NPC309765
0.8043	Intermediate Similarity	NPC475042
0.8043	Intermediate Similarity	NPC279566
0.8029	Intermediate Similarity	NPC474998
0.8028	Intermediate Similarity	NPC255801
0.8028	Intermediate Similarity	NPC322301
0.8027	Intermediate Similarity	NPC304351
0.8027	Intermediate Similarity	NPC245757
0.8015	Intermediate Similarity	NPC98254
0.8015	Intermediate Similarity	NPC162612
0.8015	Intermediate Similarity	NPC105157
0.8015	Intermediate Similarity	NPC103356
0.8015	Intermediate Similarity	NPC190043
0.8015	Intermediate Similarity	NPC266689
0.8015	Intermediate Similarity	NPC100067
0.8015	Intermediate Similarity	NPC72158
0.8015	Intermediate Similarity	NPC30501
0.8015	Intermediate Similarity	NPC23126
0.8015	Intermediate Similarity	NPC169250
0.8	Intermediate Similarity	NPC477454
0.7986	Intermediate Similarity	NPC175738
0.7986	Intermediate Similarity	NPC27490
0.7986	Intermediate Similarity	NPC185624
0.7971	Intermediate Similarity	NPC186628
0.7959	Intermediate Similarity	NPC82534
0.7958	Intermediate Similarity	NPC470985
0.7958	Intermediate Similarity	NPC470989
0.7956	Intermediate Similarity	NPC21305
0.7956	Intermediate Similarity	NPC221777
0.7945	Intermediate Similarity	NPC5990
0.7943	Intermediate Similarity	NPC70859
0.7943	Intermediate Similarity	NPC61153
0.7943	Intermediate Similarity	NPC283590
0.7943	Intermediate Similarity	NPC130899
0.7941	Intermediate Similarity	NPC62952
0.7939	Intermediate Similarity	NPC40649
0.7939	Intermediate Similarity	NPC209486
0.7931	Intermediate Similarity	NPC476508
0.7931	Intermediate Similarity	NPC111201
0.7929	Intermediate Similarity	NPC37299
0.7929	Intermediate Similarity	NPC180261
0.7917	Intermediate Similarity	NPC270913
0.7914	Intermediate Similarity	NPC324482
0.7902	Intermediate Similarity	NPC477593
0.7887	Intermediate Similarity	NPC191976
0.7887	Intermediate Similarity	NPC471690
0.7883	Intermediate Similarity	NPC19432
0.7872	Intermediate Similarity	NPC282780
0.7872	Intermediate Similarity	NPC166480
0.7872	Intermediate Similarity	NPC16197
0.7863	Intermediate Similarity	NPC174087
0.7863	Intermediate Similarity	NPC230349
0.7862	Intermediate Similarity	NPC164697
0.7862	Intermediate Similarity	NPC289660
0.7862	Intermediate Similarity	NPC11056
0.7862	Intermediate Similarity	NPC82920
0.7862	Intermediate Similarity	NPC92079
0.7847	Intermediate Similarity	NPC477055
0.7847	Intermediate Similarity	NPC471620
0.7847	Intermediate Similarity	NPC477056
0.7842	Intermediate Similarity	NPC17840
0.7842	Intermediate Similarity	NPC259942
0.7842	Intermediate Similarity	NPC470987
0.7842	Intermediate Similarity	NPC296158
0.7842	Intermediate Similarity	NPC84772
0.7842	Intermediate Similarity	NPC247477
0.7842	Intermediate Similarity	NPC21378
0.7832	Intermediate Similarity	NPC178467
0.7832	Intermediate Similarity	NPC222633
0.7832	Intermediate Similarity	NPC194579
0.7832	Intermediate Similarity	NPC474849
0.7832	Intermediate Similarity	NPC65837
0.7832	Intermediate Similarity	NPC245058
0.7832	Intermediate Similarity	NPC156910
0.7832	Intermediate Similarity	NPC53001
0.7832	Intermediate Similarity	NPC149372
0.7832	Intermediate Similarity	NPC474771
0.7829	Intermediate Similarity	NPC470102
0.7817	Intermediate Similarity	NPC470210
0.7817	Intermediate Similarity	NPC290803
0.7808	Intermediate Similarity	NPC474961
0.7801	Intermediate Similarity	NPC215875
0.7801	Intermediate Similarity	NPC15834
0.7801	Intermediate Similarity	NPC48036
0.7793	Intermediate Similarity	NPC99441
0.7793	Intermediate Similarity	NPC470986
0.7786	Intermediate Similarity	NPC250057
0.7778	Intermediate Similarity	NPC87723
0.7778	Intermediate Similarity	NPC472403
0.7778	Intermediate Similarity	NPC475974
0.777	Intermediate Similarity	NPC230818
0.777	Intermediate Similarity	NPC476055
0.777	Intermediate Similarity	NPC92624
0.7762	Intermediate Similarity	NPC156967
0.7762	Intermediate Similarity	NPC472599
0.7762	Intermediate Similarity	NPC474726
0.7762	Intermediate Similarity	NPC84699
0.7762	Intermediate Similarity	NPC475955
0.7755	Intermediate Similarity	NPC297600
0.7755	Intermediate Similarity	NPC472344
0.7755	Intermediate Similarity	NPC325346
0.7754	Intermediate Similarity	NPC83572
0.7746	Intermediate Similarity	NPC218854
0.7746	Intermediate Similarity	NPC270899
0.7746	Intermediate Similarity	NPC52368
0.7746	Intermediate Similarity	NPC474394
0.7744	Intermediate Similarity	NPC161617
0.774	Intermediate Similarity	NPC37530
0.774	Intermediate Similarity	NPC187843
0.774	Intermediate Similarity	NPC477272
0.774	Intermediate Similarity	NPC472603
0.7727	Intermediate Similarity	NPC121259
0.7718	Intermediate Similarity	NPC476535
0.7708	Intermediate Similarity	NPC71256
0.7708	Intermediate Similarity	NPC477592
0.7708	Intermediate Similarity	NPC213603
0.7704	Intermediate Similarity	NPC242895
0.7704	Intermediate Similarity	NPC196976
0.7703	Intermediate Similarity	NPC262935
0.7703	Intermediate Similarity	NPC307895
0.7703	Intermediate Similarity	NPC470553
0.7703	Intermediate Similarity	NPC172182
0.7703	Intermediate Similarity	NPC251182
0.7698	Intermediate Similarity	NPC41263
0.7692	Intermediate Similarity	NPC164136
0.7692	Intermediate Similarity	NPC477596
0.7692	Intermediate Similarity	NPC249272
0.7692	Intermediate Similarity	NPC103842
0.7692	Intermediate Similarity	NPC144027
0.7692	Intermediate Similarity	NPC236974
0.7687	Intermediate Similarity	NPC73061
0.7687	Intermediate Similarity	NPC193555
0.7687	Intermediate Similarity	NPC74397
0.7687	Intermediate Similarity	NPC135524
0.7682	Intermediate Similarity	NPC471114
0.7681	Intermediate Similarity	NPC473751
0.7676	Intermediate Similarity	NPC267205
0.7676	Intermediate Similarity	NPC114183
0.7671	Intermediate Similarity	NPC241975
0.7671	Intermediate Similarity	NPC19476
0.7671	Intermediate Similarity	NPC283429
0.7671	Intermediate Similarity	NPC181560
0.7671	Intermediate Similarity	NPC472601
0.7671	Intermediate Similarity	NPC477956
0.7671	Intermediate Similarity	NPC169452
0.7671	Intermediate Similarity	NPC472600

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC474109 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	237
0.1-0.2	981
0.2-0.3	1919
0.3-0.4	2897
0.4-0.5	2101
0.5-0.6	823
0.6-0.7	178
0.7-0.8	24
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
0.8261	Intermediate Similarity	NPD6651	Approved
0.7793	Intermediate Similarity	NPD2800	Approved
0.7533	Intermediate Similarity	NPD2534	Approved
0.7533	Intermediate Similarity	NPD2533	Approved
0.7533	Intermediate Similarity	NPD2532	Approved
0.7517	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7481	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD7390	Discontinued
0.7303	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD1510	Phase 2
0.7241	Intermediate Similarity	NPD943	Approved
0.7241	Intermediate Similarity	NPD1240	Approved
0.7143	Intermediate Similarity	NPD1607	Approved
0.7133	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7078	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.707	Intermediate Similarity	NPD4380	Phase 2
0.7067	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7067	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7047	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD7819	Suspended
0.7025	Intermediate Similarity	NPD7411	Suspended
0.702	Intermediate Similarity	NPD1549	Phase 2
0.7019	Intermediate Similarity	NPD7075	Discontinued
0.6968	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.689	Remote Similarity	NPD6959	Discontinued
0.6887	Remote Similarity	NPD5405	Approved
0.6887	Remote Similarity	NPD2796	Approved
0.6887	Remote Similarity	NPD5408	Approved
0.6887	Remote Similarity	NPD5404	Approved
0.6887	Remote Similarity	NPD5406	Approved
0.6879	Remote Similarity	NPD920	Approved
0.6875	Remote Similarity	NPD1164	Approved
0.6867	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6855	Remote Similarity	NPD6599	Discontinued
0.6852	Remote Similarity	NPD7768	Phase 2
0.6848	Remote Similarity	NPD5710	Approved
0.6848	Remote Similarity	NPD5711	Approved
0.6831	Remote Similarity	NPD1201	Approved
0.6826	Remote Similarity	NPD7473	Discontinued
0.6809	Remote Similarity	NPD3019	Approved
0.6809	Remote Similarity	NPD2932	Approved
0.6776	Remote Similarity	NPD2935	Discontinued
0.677	Remote Similarity	NPD1934	Approved
0.677	Remote Similarity	NPD6801	Discontinued
0.6759	Remote Similarity	NPD1470	Approved
0.6748	Remote Similarity	NPD3882	Suspended
0.6731	Remote Similarity	NPD643	Clinical (unspecified phase)
0.671	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6688	Remote Similarity	NPD6799	Approved
0.6687	Remote Similarity	NPD8438	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6099	Approved
0.6667	Remote Similarity	NPD1551	Phase 2
0.6667	Remote Similarity	NPD6100	Approved
0.6647	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD6232	Discontinued
0.6646	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6645	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6645	Remote Similarity	NPD1243	Approved
0.6645	Remote Similarity	NPD2654	Approved
0.6643	Remote Similarity	NPD9493	Approved
0.6627	Remote Similarity	NPD5494	Approved
0.6626	Remote Similarity	NPD2801	Approved
0.6623	Remote Similarity	NPD230	Phase 1
0.6606	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6603	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6601	Remote Similarity	NPD2799	Discontinued
0.6591	Remote Similarity	NPD940	Approved
0.6591	Remote Similarity	NPD846	Approved
0.6584	Remote Similarity	NPD7458	Discontinued
0.6582	Remote Similarity	NPD1511	Approved
0.6552	Remote Similarity	NPD9269	Phase 2
0.655	Remote Similarity	NPD7286	Phase 2
0.6549	Remote Similarity	NPD9545	Approved
0.6544	Remote Similarity	NPD9266	Approved
0.6544	Remote Similarity	NPD74	Approved
0.6533	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6532	Remote Similarity	NPD6559	Discontinued
0.6525	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD6124	Clinical (unspecified phase)
0.6516	Remote Similarity	NPD2344	Approved
0.6506	Remote Similarity	NPD3749	Approved
0.6503	Remote Similarity	NPD9268	Approved
0.65	Remote Similarity	NPD1512	Approved
0.6497	Remote Similarity	NPD3750	Approved
0.6496	Remote Similarity	NPD4750	Phase 3
0.649	Remote Similarity	NPD6663	Approved
0.6488	Remote Similarity	NPD1247	Approved
0.6474	Remote Similarity	NPD5953	Discontinued
0.6471	Remote Similarity	NPD6166	Phase 2
0.6471	Remote Similarity	NPD9267	Approved
0.6471	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD9263	Approved
0.6471	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD9264	Approved
0.6471	Remote Similarity	NPD9265	Clinical (unspecified phase)
0.6467	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6467	Remote Similarity	NPD919	Approved
0.6462	Remote Similarity	NPD1809	Phase 2
0.6453	Remote Similarity	NPD6020	Phase 2
0.6443	Remote Similarity	NPD5736	Approved
0.6429	Remote Similarity	NPD7159	Clinical (unspecified phase)
0.6424	Remote Similarity	NPD5761	Phase 2
0.6424	Remote Similarity	NPD5760	Phase 2
0.6416	Remote Similarity	NPD7074	Phase 3
0.6414	Remote Similarity	NPD3023	Approved
0.6414	Remote Similarity	NPD3026	Approved
0.6395	Remote Similarity	NPD3818	Discontinued
0.6392	Remote Similarity	NPD4628	Phase 3
0.6389	Remote Similarity	NPD3025	Approved
0.6389	Remote Similarity	NPD3024	Approved
0.6386	Remote Similarity	NPD3817	Phase 2
0.6376	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6376	Remote Similarity	NPD2798	Approved
0.6358	Remote Similarity	NPD7054	Approved
0.6352	Remote Similarity	NPD2309	Approved
0.6327	Remote Similarity	NPD3972	Approved
0.6322	Remote Similarity	NPD1729	Discontinued
0.6322	Remote Similarity	NPD7472	Approved
0.6316	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6316	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6312	Remote Similarity	NPD3300	Phase 2
0.6306	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6306	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6306	Remote Similarity	NPD6004	Phase 3
0.6306	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6306	Remote Similarity	NPD6005	Phase 3
0.6306	Remote Similarity	NPD6002	Phase 3
0.6304	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6299	Remote Similarity	NPD5124	Phase 1
0.6299	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6289	Remote Similarity	NPD7003	Approved
0.6284	Remote Similarity	NPD4361	Phase 2
0.6284	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6279	Remote Similarity	NPD2403	Approved
0.6268	Remote Similarity	NPD9281	Approved
0.6267	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6257	Remote Similarity	NPD8434	Phase 2
0.625	Remote Similarity	NPD7251	Discontinued
0.625	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.625	Remote Similarity	NPD6104	Discontinued
0.6242	Remote Similarity	NPD1876	Approved
0.6235	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6233	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.623	Remote Similarity	NPD4363	Phase 3
0.623	Remote Similarity	NPD4360	Phase 2
0.6225	Remote Similarity	NPD4208	Discontinued
0.6216	Remote Similarity	NPD9717	Approved
0.6215	Remote Similarity	NPD7808	Phase 3
0.6211	Remote Similarity	NPD7236	Approved
0.6209	Remote Similarity	NPD3268	Approved
0.6209	Remote Similarity	NPD3764	Approved
0.6209	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6209	Remote Similarity	NPD2313	Discontinued
0.6207	Remote Similarity	NPD3091	Approved
0.6205	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.62	Remote Similarity	NPD3094	Phase 2
0.6193	Remote Similarity	NPD6797	Phase 2
0.6188	Remote Similarity	NPD3400	Discontinued
0.6188	Remote Similarity	NPD8166	Discontinued
0.6184	Remote Similarity	NPD4207	Discontinued
0.6184	Remote Similarity	NPD6832	Phase 2
0.6184	Remote Similarity	NPD4908	Phase 1
0.6183	Remote Similarity	NPD845	Approved
0.6182	Remote Similarity	NPD3226	Approved
0.6178	Remote Similarity	NPD3299	Clinical (unspecified phase)
0.6178	Remote Similarity	NPD3748	Approved
0.6176	Remote Similarity	NPD9261	Approved
0.6171	Remote Similarity	NPD5844	Phase 1
0.6159	Remote Similarity	NPD5403	Approved
0.615	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6149	Remote Similarity	NPD3092	Approved
0.6136	Remote Similarity	NPD1432	Clinical (unspecified phase)
0.6127	Remote Similarity	NPD3926	Phase 2
0.6118	Remote Similarity	NPD9494	Approved
0.6101	Remote Similarity	NPD2346	Discontinued
0.6098	Remote Similarity	NPD6273	Approved
0.6093	Remote Similarity	NPD1203	Approved
0.609	Remote Similarity	NPD6355	Discontinued
0.6077	Remote Similarity	NPD8150	Discontinued
0.6076	Remote Similarity	NPD7033	Discontinued
0.6074	Remote Similarity	NPD3020	Approved
0.6069	Remote Similarity	NPD7229	Phase 3
0.6067	Remote Similarity	NPD3658	Clinical (unspecified phase)
0.6067	Remote Similarity	NPD1755	Approved
0.6065	Remote Similarity	NPD520	Approved
0.6061	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6053	Remote Similarity	NPD5740	Clinical (unspecified phase)
0.6053	Remote Similarity	NPD6085	Phase 2
0.6049	Remote Similarity	NPD7910	Clinical (unspecified phase)
0.6042	Remote Similarity	NPD5951	Approved
0.604	Remote Similarity	NPD1610	Phase 2
0.6037	Remote Similarity	NPD5401	Approved
0.6034	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6033	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6024	Remote Similarity	NPD7239	Suspended
0.6023	Remote Similarity	NPD7893	Clinical (unspecified phase)

Structure

NPC474109 OpenBabel07101719252D 35 37 0 0 1 0 0 0 0 0999 V2000 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5492 0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0795 2.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1284 2.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2620 1.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5929 0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 -0.9135 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 -2.5981 -2.5000 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 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2401 1.2750 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 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6147 0.9476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2024 -1.0827 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 1.6637 0.6386 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9945 -0.1045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 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 1.8716 1.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 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 -5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9093 2.0181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 -1.4894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 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 27 1 0 0 0 0 5 27 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 29 2 0 0 0 0 13 17 1 0 0 0 0 13 30 2 0 0 0 0 15 31 2 0 0 0 0 16 24 2 0 0 0 0 16 25 1 0 0 0 0 17 24 1 0 0 0 0 17 26 2 0 0 0 0 18 8 1 6 0 0 0 18 22 1 0 0 0 0 18 27 1 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 20 23 1 0 0 0 0 20 32 2 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 6 0 0 0 23 28 1 1 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 26 35 1 0 0 0 0 28 6 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	10390702
ChEMBL	CHEMBL462032
ZINC

Physicochemical Properties

Molecular Weight:	486.26
ALogP:	-0.5149
MLogP:	3.77
XLogP:	5.928
# Rotatable Bonds:	19
Polar Surface Area:	128.97
# H-Bond Aceptor:	4
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	35

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