NPASS Natural Product

Natural Product: NPC470441

Natural Product ID:	NPC470441
Common Name:	Fusamine
IUPAC Name:	(3Z)-3-[1-[2-(4-hydroxyphenyl)ethylamino]ethylidene]-6-methylpyran-2,4-dione
Synonyms:	Fusamine
Molecular Formula:	C16H17NO4
Standard InCHIKey:	CKQAISMRSOWOPL-PTNGSMBKSA-N
Standard InCHI:	InChI=1S/C16H17NO4/c1-10-9-14(19)15(16(20)21-10)11(2)17-8-7-12-3-5-13(18)6-4-12/h3-6,9,17-18H,7-8H2,1-2H3/b15-11-
Canonical SMILES:	CC1=CC(=O)/C(=C(/NCCc2ccc(cc2)O)C)/C(=O)O1
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
NPO24024	Fusarium incarnatum	Species	Nectriaceae	Eukaryota				PMID[22439674]

Biological Activity

Activity Type	# Activity
GI50	2
Others	1

Activity Type	# Activity
Cell Line	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	GI50	=	37600	nM	18591277
NPT165	Cell Line	HeLa	Homo sapiens	CC50	=	23300	nM	10869199
NPT737	Cell Line	HUVEC	Homo sapiens	GI50	=	37300	nM	10869199

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 NPC470441 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	96
0.1-0.2	686
0.2-0.3	2996
0.3-0.4	8193
0.4-0.5	4675
0.5-0.6	10762
0.6-0.7	3393
0.7-0.8	88
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7651	Intermediate Similarity	NPC2672
0.7635	Intermediate Similarity	NPC119569
0.7594	Intermediate Similarity	NPC188867
0.7594	Intermediate Similarity	NPC106551
0.7594	Intermediate Similarity	NPC281686
0.7568	Intermediate Similarity	NPC473804
0.7559	Intermediate Similarity	NPC127676
0.7535	Intermediate Similarity	NPC326966
0.7518	Intermediate Similarity	NPC325651
0.7516	Intermediate Similarity	NPC158900
0.75	Intermediate Similarity	NPC218323
0.7432	Intermediate Similarity	NPC204546
0.7426	Intermediate Similarity	NPC239697
0.7391	Intermediate Similarity	NPC27581
0.7391	Intermediate Similarity	NPC142577
0.7391	Intermediate Similarity	NPC474862
0.7351	Intermediate Similarity	NPC17760
0.7328	Intermediate Similarity	NPC79543
0.7302	Intermediate Similarity	NPC125732
0.7299	Intermediate Similarity	NPC241634
0.7299	Intermediate Similarity	NPC319950
0.7297	Intermediate Similarity	NPC241086
0.7297	Intermediate Similarity	NPC318028
0.7297	Intermediate Similarity	NPC328137
0.7297	Intermediate Similarity	NPC318984
0.7297	Intermediate Similarity	NPC282087
0.7297	Intermediate Similarity	NPC317741
0.7297	Intermediate Similarity	NPC259800
0.7292	Intermediate Similarity	NPC45191
0.7273	Intermediate Similarity	NPC183700
0.7259	Intermediate Similarity	NPC10286
0.7259	Intermediate Similarity	NPC213
0.7254	Intermediate Similarity	NPC305717
0.7254	Intermediate Similarity	NPC476353
0.7244	Intermediate Similarity	NPC155847
0.7244	Intermediate Similarity	NPC289381
0.7241	Intermediate Similarity	NPC470392
0.723	Intermediate Similarity	NPC48202
0.7226	Intermediate Similarity	NPC142638
0.7226	Intermediate Similarity	NPC317784
0.7211	Intermediate Similarity	NPC237227
0.7203	Intermediate Similarity	NPC296712
0.7194	Intermediate Similarity	NPC326079
0.7194	Intermediate Similarity	NPC473050
0.7194	Intermediate Similarity	NPC473051
0.7181	Intermediate Similarity	NPC326860
0.7181	Intermediate Similarity	NPC197239
0.7176	Intermediate Similarity	NPC260952
0.7174	Intermediate Similarity	NPC283760
0.7164	Intermediate Similarity	NPC17693
0.7163	Intermediate Similarity	NPC306100
0.7153	Intermediate Similarity	NPC478147
0.7132	Intermediate Similarity	NPC296526
0.7132	Intermediate Similarity	NPC68269
0.7132	Intermediate Similarity	NPC304638
0.7123	Intermediate Similarity	NPC88667
0.7123	Intermediate Similarity	NPC328070
0.7114	Intermediate Similarity	NPC238412
0.7109	Intermediate Similarity	NPC253746
0.7103	Intermediate Similarity	NPC120251
0.7101	Intermediate Similarity	NPC471033
0.7101	Intermediate Similarity	NPC311091
0.7101	Intermediate Similarity	NPC85276
0.7099	Intermediate Similarity	NPC231705
0.709	Intermediate Similarity	NPC139946
0.7086	Intermediate Similarity	NPC66518
0.7083	Intermediate Similarity	NPC145888
0.7083	Intermediate Similarity	NPC16031
0.7083	Intermediate Similarity	NPC161593
0.708	Intermediate Similarity	NPC128249
0.7071	Intermediate Similarity	NPC318357
0.7071	Intermediate Similarity	NPC56634
0.7067	Intermediate Similarity	NPC197921
0.7063	Intermediate Similarity	NPC197832
0.7055	Intermediate Similarity	NPC257390
0.7045	Intermediate Similarity	NPC142297
0.7037	Intermediate Similarity	NPC131530
0.7034	Intermediate Similarity	NPC283079
0.7031	Intermediate Similarity	NPC171843
0.7023	Intermediate Similarity	NPC42383
0.702	Intermediate Similarity	NPC469360
0.702	Intermediate Similarity	NPC91953
0.7015	Intermediate Similarity	NPC222905
0.7007	Intermediate Similarity	NPC23402
0.7007	Intermediate Similarity	NPC244866
0.7	Intermediate Similarity	NPC178902
0.7	Intermediate Similarity	NPC321133
0.7	Intermediate Similarity	NPC471283
0.6993	Remote Similarity	NPC81026
0.6992	Remote Similarity	NPC206341
0.6992	Remote Similarity	NPC24101
0.6992	Remote Similarity	NPC96224
0.6992	Remote Similarity	NPC97811
0.6992	Remote Similarity	NPC31274
0.6985	Remote Similarity	NPC26524
0.698	Remote Similarity	NPC6570
0.697	Remote Similarity	NPC70843
0.6963	Remote Similarity	NPC275410
0.6957	Remote Similarity	NPC33717
0.6957	Remote Similarity	NPC19290
0.6947	Remote Similarity	NPC109637
0.6944	Remote Similarity	NPC320242
0.6944	Remote Similarity	NPC318965
0.6944	Remote Similarity	NPC67951
0.694	Remote Similarity	NPC471954
0.694	Remote Similarity	NPC290566
0.694	Remote Similarity	NPC88141
0.694	Remote Similarity	NPC258056
0.694	Remote Similarity	NPC75272
0.694	Remote Similarity	NPC145638
0.6934	Remote Similarity	NPC118202
0.6933	Remote Similarity	NPC473052
0.6933	Remote Similarity	NPC473055
0.6933	Remote Similarity	NPC307682
0.6929	Remote Similarity	NPC264976
0.6929	Remote Similarity	NPC43275
0.6928	Remote Similarity	NPC266741
0.6923	Remote Similarity	NPC328267
0.6923	Remote Similarity	NPC285345
0.6923	Remote Similarity	NPC324081
0.6923	Remote Similarity	NPC14141
0.6918	Remote Similarity	NPC469930
0.6913	Remote Similarity	NPC473360
0.6906	Remote Similarity	NPC137096
0.6906	Remote Similarity	NPC38458
0.6906	Remote Similarity	NPC122117
0.6906	Remote Similarity	NPC311737
0.6903	Remote Similarity	NPC9373
0.6901	Remote Similarity	NPC268348
0.6899	Remote Similarity	NPC39431
0.6899	Remote Similarity	NPC130193
0.6897	Remote Similarity	NPC321561
0.6897	Remote Similarity	NPC118584
0.6894	Remote Similarity	NPC469243
0.6889	Remote Similarity	NPC474149
0.6889	Remote Similarity	NPC63345
0.6887	Remote Similarity	NPC471201
0.6887	Remote Similarity	NPC322526
0.6884	Remote Similarity	NPC317254
0.6884	Remote Similarity	NPC51345
0.6879	Remote Similarity	NPC41801
0.6879	Remote Similarity	NPC193193
0.6879	Remote Similarity	NPC31314
0.6879	Remote Similarity	NPC474874
0.6879	Remote Similarity	NPC263835
0.6871	Remote Similarity	NPC474289
0.687	Remote Similarity	NPC68055
0.6867	Remote Similarity	NPC209195
0.6867	Remote Similarity	NPC13826
0.6867	Remote Similarity	NPC196708
0.6863	Remote Similarity	NPC13696
0.6859	Remote Similarity	NPC132771
0.6857	Remote Similarity	NPC203124
0.6857	Remote Similarity	NPC309434
0.6855	Remote Similarity	NPC473580
0.6853	Remote Similarity	NPC298486
0.685	Remote Similarity	NPC32977
0.685	Remote Similarity	NPC81010
0.6848	Remote Similarity	NPC315388
0.6846	Remote Similarity	NPC29601
0.6846	Remote Similarity	NPC266425
0.6846	Remote Similarity	NPC474473
0.6846	Remote Similarity	NPC267237
0.6845	Remote Similarity	NPC472894
0.6842	Remote Similarity	NPC238108
0.6842	Remote Similarity	NPC95178
0.6842	Remote Similarity	NPC231572
0.6842	Remote Similarity	NPC150712
0.6842	Remote Similarity	NPC188677
0.6842	Remote Similarity	NPC69332
0.6842	Remote Similarity	NPC29989
0.6838	Remote Similarity	NPC470355
0.6835	Remote Similarity	NPC281277
0.6835	Remote Similarity	NPC82963
0.6835	Remote Similarity	NPC470082
0.6831	Remote Similarity	NPC470849
0.6831	Remote Similarity	NPC470848
0.6828	Remote Similarity	NPC137416
0.6828	Remote Similarity	NPC124776
0.6824	Remote Similarity	NPC48909
0.6822	Remote Similarity	NPC201967
0.6821	Remote Similarity	NPC311742
0.6821	Remote Similarity	NPC77992
0.6818	Remote Similarity	NPC2518
0.6812	Remote Similarity	NPC33749
0.6812	Remote Similarity	NPC328593
0.6812	Remote Similarity	NPC285350
0.6812	Remote Similarity	NPC261453
0.6809	Remote Similarity	NPC263386
0.6809	Remote Similarity	NPC141791
0.6806	Remote Similarity	NPC140359
0.6806	Remote Similarity	NPC307020
0.6806	Remote Similarity	NPC13020
0.6806	Remote Similarity	NPC217277
0.6803	Remote Similarity	NPC46192
0.6803	Remote Similarity	NPC271808
0.6803	Remote Similarity	NPC2596
0.68	Remote Similarity	NPC274441
0.6794	Remote Similarity	NPC94343
0.6794	Remote Similarity	NPC472585

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470441 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	99
0.1-0.2	411
0.2-0.3	919
0.3-0.4	1620
0.4-0.5	2608
0.5-0.6	2492
0.6-0.7	941
0.7-0.8	71
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.774	Intermediate Similarity	NPD2976	Clinical (unspecified phase)
0.7714	Intermediate Similarity	NPD5163	Phase 2
0.76	Intermediate Similarity	NPD3536	Discontinued
0.7594	Intermediate Similarity	NPD9568	Approved
0.7518	Intermediate Similarity	NPD2614	Approved
0.7465	Intermediate Similarity	NPD3136	Phase 2
0.7464	Intermediate Similarity	NPD2562	Approved
0.7464	Intermediate Similarity	NPD2561	Approved
0.7448	Intermediate Similarity	NPD3052	Approved
0.7448	Intermediate Similarity	NPD3054	Approved
0.7415	Intermediate Similarity	NPD2239	Approved
0.7415	Intermediate Similarity	NPD2240	Approved
0.7407	Intermediate Similarity	NPD856	Approved
0.7407	Intermediate Similarity	NPD16	Approved
0.7388	Intermediate Similarity	NPD255	Approved
0.7388	Intermediate Similarity	NPD256	Approved
0.7357	Intermediate Similarity	NPD196	Phase 1
0.7344	Intermediate Similarity	NPD9608	Approved
0.7344	Intermediate Similarity	NPD9610	Approved
0.7329	Intermediate Similarity	NPD2653	Approved
0.7305	Intermediate Similarity	NPD3053	Approved
0.7305	Intermediate Similarity	NPD3055	Approved
0.7297	Intermediate Similarity	NPD1537	Approved
0.7297	Intermediate Similarity	NPD1519	Approved
0.7297	Intermediate Similarity	NPD1538	Phase 1
0.7292	Intermediate Similarity	NPD3056	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD318	Approved
0.7279	Intermediate Similarity	NPD317	Approved
0.7261	Intermediate Similarity	NPD5356	Approved
0.7261	Intermediate Similarity	NPD5355	Approved
0.7255	Intermediate Similarity	NPD5348	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD7978	Discontinued
0.7241	Intermediate Similarity	NPD5745	Approved
0.7237	Intermediate Similarity	NPD3281	Clinical (unspecified phase)
0.723	Intermediate Similarity	NPD6867	Clinical (unspecified phase)
0.723	Intermediate Similarity	NPD6866	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD2541	Clinical (unspecified phase)
0.7181	Intermediate Similarity	NPD1522	Approved
0.7181	Intermediate Similarity	NPD1523	Approved
0.7179	Intermediate Similarity	NPD3455	Phase 2
0.7162	Intermediate Similarity	NPD1536	Approved
0.7152	Intermediate Similarity	NPD4018	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD555	Phase 2
0.7123	Intermediate Similarity	NPD259	Phase 1
0.7123	Intermediate Similarity	NPD6405	Approved
0.7123	Intermediate Similarity	NPD6407	Approved
0.7115	Intermediate Similarity	NPD3687	Approved
0.7115	Intermediate Similarity	NPD3686	Approved
0.7113	Intermediate Similarity	NPD5311	Approved
0.7113	Intermediate Similarity	NPD5310	Approved
0.7111	Intermediate Similarity	NPD2228	Approved
0.7111	Intermediate Similarity	NPD2229	Approved
0.7111	Intermediate Similarity	NPD2234	Approved
0.7107	Intermediate Similarity	NPD3465	Clinical (unspecified phase)
0.7103	Intermediate Similarity	NPD5746	Approved
0.7095	Intermediate Similarity	NPD3528	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD9569	Approved
0.7063	Intermediate Similarity	NPD1133	Approved
0.7063	Intermediate Similarity	NPD1131	Approved
0.7063	Intermediate Similarity	NPD1134	Approved
0.7063	Intermediate Similarity	NPD1135	Approved
0.7063	Intermediate Similarity	NPD1129	Approved
0.7059	Intermediate Similarity	NPD595	Approved
0.7059	Intermediate Similarity	NPD593	Approved
0.7047	Intermediate Similarity	NPD1521	Approved
0.7047	Intermediate Similarity	NPD1520	Approved
0.7039	Intermediate Similarity	NPD3060	Approved
0.7037	Intermediate Similarity	NPD5709	Phase 3
0.703	Intermediate Similarity	NPD3451	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD2667	Approved
0.7	Intermediate Similarity	NPD2668	Approved
0.6994	Remote Similarity	NPD4666	Phase 3
0.6993	Remote Similarity	NPD1662	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD2198	Approved
0.6993	Remote Similarity	NPD2199	Approved
0.6987	Remote Similarity	NPD3647	Clinical (unspecified phase)
0.698	Remote Similarity	NPD2568	Approved
0.6978	Remote Similarity	NPD316	Approved
0.6959	Remote Similarity	NPD3142	Approved
0.6959	Remote Similarity	NPD825	Approved
0.6959	Remote Similarity	NPD3140	Approved
0.6959	Remote Similarity	NPD826	Approved
0.695	Remote Similarity	NPD2688	Clinical (unspecified phase)
0.695	Remote Similarity	NPD3847	Discontinued
0.6944	Remote Similarity	NPD1818	Approved
0.6944	Remote Similarity	NPD1820	Approved
0.6944	Remote Similarity	NPD1817	Approved
0.6944	Remote Similarity	NPD1819	Approved
0.6943	Remote Similarity	NPD7523	Phase 3
0.694	Remote Similarity	NPD9380	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD8019	Approved
0.6923	Remote Similarity	NPD4661	Approved
0.6923	Remote Similarity	NPD2429	Approved
0.6923	Remote Similarity	NPD4662	Approved
0.6923	Remote Similarity	NPD2428	Approved
0.6906	Remote Similarity	NPD9613	Approved
0.6906	Remote Similarity	NPD9615	Approved
0.6906	Remote Similarity	NPD9616	Approved
0.6903	Remote Similarity	NPD6667	Approved
0.6903	Remote Similarity	NPD6666	Approved
0.6903	Remote Similarity	NPD6652	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD258	Approved
0.6897	Remote Similarity	NPD7451	Discontinued
0.6897	Remote Similarity	NPD257	Approved
0.6892	Remote Similarity	NPD5729	Clinical (unspecified phase)
0.6886	Remote Similarity	NPD3366	Approved
0.6882	Remote Similarity	NPD7038	Approved
0.6882	Remote Similarity	NPD7039	Approved
0.6879	Remote Similarity	NPD2554	Approved
0.6879	Remote Similarity	NPD2186	Approved
0.6879	Remote Similarity	NPD2556	Approved
0.6875	Remote Similarity	NPD9634	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD6677	Suspended
0.6871	Remote Similarity	NPD9536	Phase 1
0.6871	Remote Similarity	NPD3166	Approved
0.6871	Remote Similarity	NPD3179	Approved
0.6871	Remote Similarity	NPD3164	Approved
0.6871	Remote Similarity	NPD3180	Approved
0.6871	Remote Similarity	NPD3165	Approved
0.6871	Remote Similarity	NPD3167	Approved
0.6871	Remote Similarity	NPD9537	Phase 1
0.6863	Remote Similarity	NPD7596	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD1759	Phase 1
0.6857	Remote Similarity	NPD5303	Approved
0.6857	Remote Similarity	NPD5304	Approved
0.6855	Remote Similarity	NPD3769	Discontinued
0.6855	Remote Similarity	NPD3866	Clinical (unspecified phase)
0.6848	Remote Similarity	NPD2889	Approved
0.6848	Remote Similarity	NPD2888	Approved
0.6848	Remote Similarity	NPD2017	Approved
0.6848	Remote Similarity	NPD2890	Approved
0.6846	Remote Similarity	NPD2203	Discontinued
0.6846	Remote Similarity	NPD3062	Approved
0.6846	Remote Similarity	NPD3059	Approved
0.6846	Remote Similarity	NPD3061	Approved
0.6842	Remote Similarity	NPD7450	Phase 2
0.6842	Remote Similarity	NPD3175	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD9570	Approved
0.6832	Remote Similarity	NPD7495	Discontinued
0.6824	Remote Similarity	NPD3374	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD597	Approved
0.6824	Remote Similarity	NPD598	Approved
0.6824	Remote Similarity	NPD2028	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD601	Approved
0.6821	Remote Similarity	NPD3553	Approved
0.6821	Remote Similarity	NPD3554	Approved
0.6821	Remote Similarity	NPD3552	Approved
0.6821	Remote Similarity	NPD3555	Approved
0.6818	Remote Similarity	NPD4162	Approved
0.6818	Remote Similarity	NPD2460	Phase 3
0.6818	Remote Similarity	NPD2459	Approved
0.6818	Remote Similarity	NPD2458	Approved
0.6809	Remote Similarity	NPD4093	Discontinued
0.6809	Remote Similarity	NPD3049	Approved
0.6806	Remote Similarity	NPD4659	Approved
0.6806	Remote Similarity	NPD1755	Approved
0.6788	Remote Similarity	NPD9377	Approved
0.6788	Remote Similarity	NPD9379	Approved
0.6786	Remote Similarity	NPD1758	Phase 1
0.6779	Remote Similarity	NPD1423	Approved
0.6779	Remote Similarity	NPD520	Approved
0.6779	Remote Similarity	NPD2245	Discovery
0.6779	Remote Similarity	NPD1136	Approved
0.6779	Remote Similarity	NPD1130	Approved
0.6779	Remote Similarity	NPD829	Discontinued
0.6779	Remote Similarity	NPD1132	Approved
0.6765	Remote Similarity	NPD2201	Approved
0.6763	Remote Similarity	NPD8167	Discontinued
0.6761	Remote Similarity	NPD5238	Clinical (unspecified phase)
0.6755	Remote Similarity	NPD5314	Approved
0.6755	Remote Similarity	NPD4579	Clinical (unspecified phase)
0.6753	Remote Similarity	NPD2030	Discontinued
0.6752	Remote Similarity	NPD6682	Clinical (unspecified phase)
0.6748	Remote Similarity	NPD3557	Approved
0.6748	Remote Similarity	NPD3560	Approved
0.6748	Remote Similarity	NPD3559	Clinical (unspecified phase)
0.6748	Remote Similarity	NPD3558	Approved
0.6748	Remote Similarity	NPD3556	Approved
0.6744	Remote Similarity	NPD3936	Clinical (unspecified phase)
0.6738	Remote Similarity	NPD2226	Clinical (unspecified phase)
0.6736	Remote Similarity	NPD2231	Phase 2
0.6736	Remote Similarity	NPD2235	Phase 2
0.6733	Remote Similarity	NPD3373	Approved
0.6732	Remote Similarity	NPD4476	Approved
0.6732	Remote Similarity	NPD4477	Approved
0.673	Remote Similarity	NPD1670	Discontinued
0.6727	Remote Similarity	NPD6315	Phase 2
0.6716	Remote Similarity	NPD3134	Approved
0.6716	Remote Similarity	NPD1445	Approved
0.6716	Remote Similarity	NPD1444	Approved
0.6712	Remote Similarity	NPD1794	Approved
0.6712	Remote Similarity	NPD4104	Clinical (unspecified phase)
0.6712	Remote Similarity	NPD4103	Phase 2
0.6711	Remote Similarity	NPD6636	Phase 3
0.6709	Remote Similarity	NPD3158	Phase 1
0.6709	Remote Similarity	NPD3157	Approved
0.6691	Remote Similarity	NPD1792	Phase 2
0.6691	Remote Similarity	NPD5239	Approved
0.6691	Remote Similarity	NPD5240	Approved
0.6691	Remote Similarity	NPD5236	Approved

Structure

NPC470441 OpenBabel07101719242D 21 22 0 0 0 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 -1.7321 -3.0000 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 3.4641 -3.0000 0.0000 C 0 0 0 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 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 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 -1.5000 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 -0.8660 -1.5000 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 -0.0000 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 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 0.8660 -1.5000 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 5 1 0 0 0 0 3 12 2 0 0 0 0 4 6 2 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 21 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 16 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	57408891
ChEMBL	CHEMBL2036494
ZINC

Physicochemical Properties

Molecular Weight:	287.12
ALogP:	-0.3497
MLogP:	2.67
XLogP:	2.908
# Rotatable Bonds:	7
Polar Surface Area:	75.63
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	21

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