NPASS Natural Product

Natural Product: NPC248995

Natural Product ID:	NPC248995
Common Name:	Mallotochromene
IUPAC Name:	1-[3-[(8-acetyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl]ethanone
Synonyms:	Mallotochromene
Molecular Formula:	C24H26O8
Standard InCHIKey:	DIXWVWLWNGDQEC-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C24H26O8/c1-10-18(27)16(11(2)25)21(30)15(22(10)31-6)9-14-19(28)13-7-8-24(4,5)32-23(13)17(12(3)26)20(14)29/h7-8,27-30H,9H2,1-6H3
Canonical SMILES:	COc1c(Cc2c(O)c3C=CC(Oc3c(c2O)C(=O)C)(C)C)c(O)c(c(c1C)O)C(=O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO12234	Khaya ivorensis	Species	Meliaceae	Eukaryota	UNPD*
NPO26880	Mallotus japonicus	Species	Euphorbiaceae	Eukaryota	TCMID*
NPO10389	Larix cajanderi	Species	Pinaceae	Eukaryota	UNPD*
NPO1661	Bartramia pomiformis	Species	Bartramiaceae	Eukaryota	UNPD*
NPO14200	Aristolochia zollingeriana	Species	Aristolochiaceae	Eukaryota	UNPD*
NPO12061	Justicia paniculata	Species	Acanthaceae	Eukaryota	UNPD*
NPO3458	Lupinus verbasciformis	Species	Fabaceae	Eukaryota	UNPD*
NPO13907	Senecio renardii	Species	Asteraceae	Eukaryota	UNPD*
NPO12414	Penicillium paxilli	Species	Aspergillaceae	Eukaryota	UNPD*
NPO2130	Ehretia dicksonii	Species	Ehretiaceae	Eukaryota	UNPD*
NPO7169	Nama hispidum	Species	Namaceae	Eukaryota	UNPD*
NPO3199	Balanophora involucrata	Species	Balanophoraceae	Eukaryota	UNPD*
NPO21498	Coccus ilicis	Species	Coccidae	Eukaryota	UNPD*
NPO11882	Cedrus libani	Species	Pinaceae	Eukaryota	UNPD*
NPO14615	Streptomyces paulus	Species	Streptomycetaceae	Bacteria	UNPD*
NPO12910	Ixeris stolonifera	Species	Asteraceae	Eukaryota	UNPD*
NPO6179	Aframomum amaniense	Species	Zingiberaceae	Eukaryota	UNPD*
NPO14504	Alectoria divergens	Species	Parmeliaceae	Eukaryota	UNPD*
NPO9669	Dictyopteris acrostichoides	Species	Dictyotaceae	Eukaryota	UNPD*
NPO6774	Khaya senegalensis	Species	Meliaceae	Eukaryota	UNPD*
NPO13076	Cephalaria grossheimii	Species	Caprifoliaceae	Eukaryota	UNPD*
NPO25774	Virola multinervia	Species	Myristicaceae	Eukaryota	UNPD*
NPO12585	Craspidospermum verticillatum	Species	Apocynaceae	Eukaryota	UNPD*
NPO14089	Hypericum ascyron	Species	Hypericaceae	Eukaryota	UNPD*
NPO14289	Pieris napi	Species	Pieridae	Eukaryota	UNPD*
NPO12069	Isaria felina	Species	Cordycipitaceae	Eukaryota	UNPD*
NPO12754	Cerinthe minor	Species	Boraginaceae	Eukaryota	UNPD*
NPO7752	Beilschmiedia anacardioides	Species	Lauraceae	Eukaryota	UNPD*
NPO25715	Senna siamea	Species	Fabaceae	Eukaryota	UNPD*
NPO1103	Dioscorea japonica	Species	Dioscoreaceae	Eukaryota	UNPD*
NPO13701	Melaleuca rhaphiophylla	Species	Myrtaceae	Eukaryota	UNPD*
NPO10012	Triaenophora rupestris	Species	Orobanchaceae	Eukaryota	UNPD*
NPO10865	Sextonia rubra	Species	Lauraceae	Eukaryota	UNPD*
NPO13504	Lotus japonicus	Species	Fabaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
ED50	4
Others	2

Activity Type	# Activity
Cell Line	4
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Inhibition	=	100	%	1800639
NPT2	Others	Unspecified		Inhibition	=	66.7	%	1800639
NPT91	Cell Line	KB	Homo sapiens	ED50	=	2.1	ug/ml	4040956
NPT1864	Cell Line	L5178Y	Mus musculus	ED50	=	1.25	ug/ml	4040956
NPT91	Cell Line	KB	Homo sapiens	ED50	=	2.1	ug/ml	3734813
NPT1864	Cell Line	L5178Y	Mus musculus	ED50	=	1.25	ug/ml	3734813

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 NPC248995 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	245
0.1-0.2	1202
0.2-0.3	2315
0.3-0.4	6168
0.4-0.5	7447
0.5-0.6	2876
0.6-0.7	4715
0.7-0.8	3320
0.8-0.85	1439
0.85-0.9	756
0.9-0.95	392
0.95-1	14

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC272844
1.0	High Similarity	NPC254168
0.9925	High Similarity	NPC240305
0.963	High Similarity	NPC217186
0.963	High Similarity	NPC53181
0.9624	High Similarity	NPC101752
0.9562	High Similarity	NPC226636
0.9562	High Similarity	NPC11561
0.9559	High Similarity	NPC159275
0.9559	High Similarity	NPC150522
0.9559	High Similarity	NPC241100
0.9556	High Similarity	NPC54820
0.9556	High Similarity	NPC268178
0.9556	High Similarity	NPC180501
0.9489	High Similarity	NPC64908
0.9489	High Similarity	NPC147688
0.9489	High Similarity	NPC282300
0.9489	High Similarity	NPC118840
0.9489	High Similarity	NPC110969
0.9489	High Similarity	NPC205006
0.9489	High Similarity	NPC103362
0.9489	High Similarity	NPC156590
0.9485	High Similarity	NPC96565
0.9485	High Similarity	NPC216978
0.9485	High Similarity	NPC301217
0.9485	High Similarity	NPC303633
0.9485	High Similarity	NPC55018
0.9485	High Similarity	NPC18260
0.9485	High Similarity	NPC220062
0.9485	High Similarity	NPC78913
0.9424	High Similarity	NPC234629
0.9424	High Similarity	NPC311741
0.9424	High Similarity	NPC257236
0.9424	High Similarity	NPC278175
0.9424	High Similarity	NPC469953
0.942	High Similarity	NPC217083
0.942	High Similarity	NPC78803
0.942	High Similarity	NPC62840
0.942	High Similarity	NPC299080
0.942	High Similarity	NPC293852
0.942	High Similarity	NPC59739
0.942	High Similarity	NPC214236
0.9416	High Similarity	NPC172986
0.9416	High Similarity	NPC305355
0.9416	High Similarity	NPC235239
0.9416	High Similarity	NPC475680
0.9416	High Similarity	NPC270883
0.9416	High Similarity	NPC261227
0.9412	High Similarity	NPC201395
0.9398	High Similarity	NPC15834
0.9398	High Similarity	NPC215875
0.9357	High Similarity	NPC88964
0.9357	High Similarity	NPC470647
0.9357	High Similarity	NPC312973
0.9357	High Similarity	NPC176229
0.9357	High Similarity	NPC142405
0.9357	High Similarity	NPC301276
0.9357	High Similarity	NPC54577
0.9357	High Similarity	NPC67805
0.9357	High Similarity	NPC475052
0.9357	High Similarity	NPC83357
0.9357	High Similarity	NPC246948
0.9357	High Similarity	NPC111786
0.9357	High Similarity	NPC20488
0.9357	High Similarity	NPC195621
0.9357	High Similarity	NPC267375
0.9357	High Similarity	NPC124729
0.9357	High Similarity	NPC214774
0.9353	High Similarity	NPC478086
0.9353	High Similarity	NPC106985
0.9353	High Similarity	NPC316816
0.9353	High Similarity	NPC166138
0.9353	High Similarity	NPC214166
0.9353	High Similarity	NPC18585
0.9353	High Similarity	NPC38219
0.9353	High Similarity	NPC219915
0.9348	High Similarity	NPC316911
0.9348	High Similarity	NPC110038
0.9348	High Similarity	NPC248372
0.9348	High Similarity	NPC316560
0.9343	High Similarity	NPC472343
0.9343	High Similarity	NPC23257
0.9328	High Similarity	NPC16197
0.9318	High Similarity	NPC186628
0.9291	High Similarity	NPC104406
0.9291	High Similarity	NPC296998
0.9291	High Similarity	NPC97716
0.9291	High Similarity	NPC473077
0.9291	High Similarity	NPC79469
0.9291	High Similarity	NPC23728
0.9291	High Similarity	NPC283234
0.9291	High Similarity	NPC201731
0.9291	High Similarity	NPC24673
0.9291	High Similarity	NPC237635
0.9291	High Similarity	NPC110303
0.9286	High Similarity	NPC273538
0.9286	High Similarity	NPC319752
0.9286	High Similarity	NPC209040
0.9286	High Similarity	NPC131579
0.9286	High Similarity	NPC131568
0.9286	High Similarity	NPC216538
0.9281	High Similarity	NPC32739
0.9281	High Similarity	NPC161506
0.9281	High Similarity	NPC200694
0.9281	High Similarity	NPC306829
0.9281	High Similarity	NPC36181
0.9281	High Similarity	NPC78
0.9281	High Similarity	NPC66515
0.9281	High Similarity	NPC166482
0.9281	High Similarity	NPC194432
0.9281	High Similarity	NPC323884
0.9281	High Similarity	NPC220998
0.9281	High Similarity	NPC125855
0.9281	High Similarity	NPC182852
0.9281	High Similarity	NPC107572
0.9281	High Similarity	NPC167624
0.9281	High Similarity	NPC76372
0.9281	High Similarity	NPC326193
0.9281	High Similarity	NPC228504
0.9281	High Similarity	NPC148757
0.9281	High Similarity	NPC144499
0.9281	High Similarity	NPC166934
0.9281	High Similarity	NPC266725
0.9281	High Similarity	NPC64915
0.9281	High Similarity	NPC324134
0.9281	High Similarity	NPC321629
0.9281	High Similarity	NPC10937
0.9281	High Similarity	NPC227579
0.9281	High Similarity	NPC37496
0.9281	High Similarity	NPC324436
0.9281	High Similarity	NPC223500
0.9281	High Similarity	NPC328164
0.9281	High Similarity	NPC321148
0.9281	High Similarity	NPC40833
0.9281	High Similarity	NPC1089
0.9281	High Similarity	NPC265040
0.9281	High Similarity	NPC76338
0.9281	High Similarity	NPC177354
0.9281	High Similarity	NPC296917
0.9275	High Similarity	NPC471587
0.9275	High Similarity	NPC69769
0.9275	High Similarity	NPC221173
0.927	High Similarity	NPC470669
0.927	High Similarity	NPC470668
0.927	High Similarity	NPC131130
0.9265	High Similarity	NPC234133
0.9265	High Similarity	NPC124784
0.9265	High Similarity	NPC161196
0.9265	High Similarity	NPC194281
0.9265	High Similarity	NPC174999
0.9265	High Similarity	NPC231772
0.9265	High Similarity	NPC13408
0.9265	High Similarity	NPC473887
0.9265	High Similarity	NPC127447
0.9265	High Similarity	NPC47815
0.9265	High Similarity	NPC29353
0.9259	High Similarity	NPC103842
0.9248	High Similarity	NPC279566
0.9225	High Similarity	NPC160821
0.9225	High Similarity	NPC244407
0.9225	High Similarity	NPC266572
0.9225	High Similarity	NPC6511
0.9225	High Similarity	NPC132592
0.9225	High Similarity	NPC321623
0.9225	High Similarity	NPC296869
0.9225	High Similarity	NPC161191
0.9225	High Similarity	NPC189087
0.922	High Similarity	NPC285630
0.922	High Similarity	NPC474161
0.922	High Similarity	NPC220418
0.922	High Similarity	NPC476088
0.922	High Similarity	NPC228779
0.922	High Similarity	NPC178343
0.922	High Similarity	NPC57470
0.922	High Similarity	NPC306488
0.922	High Similarity	NPC5820
0.922	High Similarity	NPC470322
0.922	High Similarity	NPC477955
0.922	High Similarity	NPC127059
0.9214	High Similarity	NPC310130
0.9214	High Similarity	NPC278249
0.9214	High Similarity	NPC150408
0.9214	High Similarity	NPC125894
0.9214	High Similarity	NPC9117
0.9214	High Similarity	NPC293053
0.9214	High Similarity	NPC188632
0.9214	High Similarity	NPC87609
0.9214	High Similarity	NPC158874
0.9214	High Similarity	NPC190637
0.9214	High Similarity	NPC143896
0.9214	High Similarity	NPC68104
0.9214	High Similarity	NPC91560
0.9214	High Similarity	NPC11700
0.9214	High Similarity	NPC75049
0.9214	High Similarity	NPC221432
0.9214	High Similarity	NPC24821
0.9214	High Similarity	NPC107177
0.9214	High Similarity	NPC94794
0.9214	High Similarity	NPC169591
0.9214	High Similarity	NPC185276

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC248995 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	264
0.1-0.2	929
0.2-0.3	1545
0.3-0.4	2573
0.4-0.5	2075
0.5-0.6	1210
0.6-0.7	397
0.7-0.8	122
0.8-0.85	28
0.85-0.9	16
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9424	High Similarity	NPD7410	Clinical (unspecified phase)
0.9286	High Similarity	NPD4378	Clinical (unspecified phase)
0.8921	High Similarity	NPD1552	Clinical (unspecified phase)
0.8921	High Similarity	NPD1550	Clinical (unspecified phase)
0.8857	High Similarity	NPD1549	Phase 2
0.8777	High Similarity	NPD1510	Phase 2
0.8776	High Similarity	NPD7411	Suspended
0.8768	High Similarity	NPD6651	Approved
0.8759	High Similarity	NPD1240	Approved
0.8725	High Similarity	NPD8443	Clinical (unspecified phase)
0.8716	High Similarity	NPD6801	Discontinued
0.8714	High Similarity	NPD2796	Approved
0.8707	High Similarity	NPD4380	Phase 2
0.8662	High Similarity	NPD2800	Approved
0.8658	High Similarity	NPD2393	Clinical (unspecified phase)
0.8633	High Similarity	NPD1607	Approved
0.8609	High Similarity	NPD7075	Discontinued
0.8533	High Similarity	NPD7819	Suspended
0.8425	Intermediate Similarity	NPD1511	Approved
0.8411	Intermediate Similarity	NPD2801	Approved
0.8411	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8366	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8344	Intermediate Similarity	NPD1934	Approved
0.8323	Intermediate Similarity	NPD6959	Discontinued
0.8311	Intermediate Similarity	NPD1512	Approved
0.8299	Intermediate Similarity	NPD6799	Approved
0.828	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8276	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8239	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8219	Intermediate Similarity	NPD3750	Approved
0.8182	Intermediate Similarity	NPD7768	Phase 2
0.8121	Intermediate Similarity	NPD2533	Approved
0.8121	Intermediate Similarity	NPD2532	Approved
0.8121	Intermediate Similarity	NPD2534	Approved
0.8117	Intermediate Similarity	NPD3817	Phase 2
0.8092	Intermediate Similarity	NPD6599	Discontinued
0.8085	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8082	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8065	Intermediate Similarity	NPD3882	Suspended
0.805	Intermediate Similarity	NPD6166	Phase 2
0.805	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.805	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8027	Intermediate Similarity	NPD1243	Approved
0.8013	Intermediate Similarity	NPD5403	Approved
0.8013	Intermediate Similarity	NPD920	Approved
0.8013	Intermediate Similarity	NPD3749	Approved
0.7958	Intermediate Similarity	NPD2313	Discontinued
0.795	Intermediate Similarity	NPD3818	Discontinued
0.7945	Intermediate Similarity	NPD2935	Discontinued
0.7945	Intermediate Similarity	NPD1551	Phase 2
0.7927	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7925	Intermediate Similarity	NPD6232	Discontinued
0.7917	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7917	Intermediate Similarity	NPD5124	Phase 1
0.7914	Intermediate Similarity	NPD5953	Discontinued
0.7901	Intermediate Similarity	NPD7054	Approved
0.7901	Intermediate Similarity	NPD7286	Phase 2
0.7888	Intermediate Similarity	NPD7473	Discontinued
0.7881	Intermediate Similarity	NPD5401	Approved
0.7877	Intermediate Similarity	NPD2799	Discontinued
0.7877	Intermediate Similarity	NPD3748	Approved
0.7867	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7853	Intermediate Similarity	NPD7472	Approved
0.7853	Intermediate Similarity	NPD7074	Phase 3
0.7805	Intermediate Similarity	NPD6797	Phase 2
0.7799	Intermediate Similarity	NPD5494	Approved
0.777	Intermediate Similarity	NPD2344	Approved
0.7763	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7758	Intermediate Similarity	NPD6559	Discontinued
0.7758	Intermediate Similarity	NPD7251	Discontinued
0.7755	Intermediate Similarity	NPD7033	Discontinued
0.7733	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.773	Intermediate Similarity	NPD1203	Approved
0.7722	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7711	Intermediate Similarity	NPD7808	Phase 3
0.7708	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7708	Intermediate Similarity	NPD3268	Approved
0.7703	Intermediate Similarity	NPD6100	Approved
0.7703	Intermediate Similarity	NPD6099	Approved
0.7692	Intermediate Similarity	NPD6832	Phase 2
0.7677	Intermediate Similarity	NPD3226	Approved
0.7664	Intermediate Similarity	NPD1548	Phase 1
0.7658	Intermediate Similarity	NPD5402	Approved
0.7635	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7606	Intermediate Similarity	NPD2797	Approved
0.7605	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7582	Intermediate Similarity	NPD7390	Discontinued
0.7571	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7571	Intermediate Similarity	NPD422	Phase 1
0.7569	Intermediate Similarity	NPD4908	Phase 1
0.7566	Intermediate Similarity	NPD2309	Approved
0.7552	Intermediate Similarity	NPD2798	Approved
0.7533	Intermediate Similarity	NPD2346	Discontinued
0.7518	Intermediate Similarity	NPD9717	Approved
0.7517	Intermediate Similarity	NPD4308	Phase 3
0.7516	Intermediate Similarity	NPD919	Approved
0.75	Intermediate Similarity	NPD4628	Phase 3
0.75	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7486	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD5711	Approved
0.7485	Intermediate Similarity	NPD5710	Approved
0.7483	Intermediate Similarity	NPD943	Approved
0.7471	Intermediate Similarity	NPD4363	Phase 3
0.7471	Intermediate Similarity	NPD4360	Phase 2
0.747	Intermediate Similarity	NPD5844	Phase 1
0.7447	Intermediate Similarity	NPD1610	Phase 2
0.7439	Intermediate Similarity	NPD3926	Phase 2
0.7434	Intermediate Similarity	NPD2654	Approved
0.7429	Intermediate Similarity	NPD4361	Phase 2
0.7429	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7425	Intermediate Similarity	NPD1729	Discontinued
0.7423	Intermediate Similarity	NPD1247	Approved
0.7413	Intermediate Similarity	NPD3225	Approved
0.7397	Intermediate Similarity	NPD4625	Phase 3
0.7375	Intermediate Similarity	NPD1465	Phase 2
0.7361	Intermediate Similarity	NPD3267	Approved
0.7361	Intermediate Similarity	NPD3266	Approved
0.7358	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7296	Intermediate Similarity	NPD6585	Discontinued
0.7278	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD3972	Approved
0.725	Intermediate Similarity	NPD5889	Approved
0.725	Intermediate Similarity	NPD5890	Approved
0.7248	Intermediate Similarity	NPD4307	Phase 2
0.723	Intermediate Similarity	NPD1296	Phase 2
0.7222	Intermediate Similarity	NPD4288	Approved
0.7213	Intermediate Similarity	NPD7584	Approved
0.72	Intermediate Similarity	NPD1933	Approved
0.7167	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7163	Intermediate Similarity	NPD9545	Approved
0.7159	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7153	Intermediate Similarity	NPD1608	Approved
0.7152	Intermediate Similarity	NPD5049	Phase 3
0.7143	Intermediate Similarity	NPD4287	Approved
0.7143	Intermediate Similarity	NPD9493	Approved
0.7135	Intermediate Similarity	NPD6104	Discontinued
0.7125	Intermediate Similarity	NPD7458	Discontinued
0.7124	Intermediate Similarity	NPD5405	Approved
0.7124	Intermediate Similarity	NPD5406	Approved
0.7124	Intermediate Similarity	NPD5404	Approved
0.7124	Intermediate Similarity	NPD5408	Approved
0.7114	Intermediate Similarity	NPD3764	Approved
0.7114	Intermediate Similarity	NPD6798	Discontinued
0.7103	Intermediate Similarity	NPD4749	Approved
0.7095	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD1201	Approved
0.7083	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD2403	Approved
0.7078	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7066	Intermediate Similarity	NPD7229	Phase 3
0.7051	Intermediate Similarity	NPD7003	Approved
0.705	Intermediate Similarity	NPD1241	Discontinued
0.7027	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7025	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD1613	Approved
0.702	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD2296	Approved
0.7007	Intermediate Similarity	NPD1164	Approved
0.7007	Intermediate Similarity	NPD1470	Approved
0.7006	Intermediate Similarity	NPD7199	Phase 2
0.7006	Intermediate Similarity	NPD2354	Approved
0.7	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD411	Approved
0.7	Intermediate Similarity	NPD5940	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD4196	Clinical (unspecified phase)
0.6974	Remote Similarity	NPD230	Phase 1
0.6974	Remote Similarity	NPD447	Suspended
0.6968	Remote Similarity	NPD1471	Phase 3
0.6959	Remote Similarity	NPD1019	Discontinued
0.6954	Remote Similarity	NPD8312	Approved
0.6954	Remote Similarity	NPD8313	Approved
0.6944	Remote Similarity	NPD17	Approved
0.6932	Remote Similarity	NPD8434	Phase 2
0.6923	Remote Similarity	NPD1894	Discontinued
0.6923	Remote Similarity	NPD2424	Discontinued
0.6923	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD7212	Phase 2
0.6918	Remote Similarity	NPD7213	Phase 3
0.6918	Remote Similarity	NPD1481	Phase 2
0.6903	Remote Similarity	NPD4476	Approved
0.6903	Remote Similarity	NPD4477	Approved
0.6901	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD3751	Discontinued
0.6899	Remote Similarity	NPD3887	Approved
0.6899	Remote Similarity	NPD3295	Clinical (unspecified phase)
0.689	Remote Similarity	NPD6844	Discontinued
0.689	Remote Similarity	NPD7577	Discontinued
0.6887	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6885	Remote Similarity	NPD6776	Approved
0.6885	Remote Similarity	NPD6780	Approved
0.6885	Remote Similarity	NPD6777	Approved
0.6885	Remote Similarity	NPD6781	Approved
0.6885	Remote Similarity	NPD6778	Approved
0.6885	Remote Similarity	NPD6779	Approved
0.6885	Remote Similarity	NPD6782	Approved
0.6879	Remote Similarity	NPD1652	Phase 2

Structure

CID248995 OpenBabel06191716052D 32 34 0 0 0 0 0 0 0 0999 V2000 -7.5715 -2.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0477 0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8413 1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8127 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 0.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7303 -3.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 -1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2064 -2.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7303 -1.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8890 0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6826 0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8413 -1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5238 -1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0477 -1.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8890 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6826 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7303 -0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6826 -1.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5238 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0477 -0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8890 -2.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8413 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7303 0.9714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5238 1.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5715 -0.4857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6826 -2.9143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3651 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2064 -0.4857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8890 -3.4000 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 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 24 1 0 0 0 0 5 24 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 24 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 18 1 0 0 0 0 10 22 2 0 0 0 0 11 16 1 0 0 0 0 11 25 2 0 0 0 0 12 17 1 0 0 0 0 12 26 2 0 0 0 0 13 19 2 0 0 0 0 13 23 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 15 21 2 0 0 0 0 15 22 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 23 2 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 24 32 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	126969
ChEMBL	CHEMBL521361
ZINC

Physicochemical Properties

Molecular Weight:	442.16
ALogP:	-0.3948
MLogP:	3.22
XLogP:	1.662
# Rotatable Bonds:	15
Polar Surface Area:	133.52
# H-Bond Aceptor:	2
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	32

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