NPASS Natural Product

Natural Product: NPC49565

Natural Product ID:	NPC49565
Common Name:	Cytochalasin K
IUPAC Name:
Synonyms:	Cytochalasin K
Molecular Formula:	C28H33NO7
Standard InCHIKey:	WDDZJZXADGVZLS-LDTGXJKGSA-N
Standard InCHI:	InChI=1S/C28H33NO7/c1-16-9-8-12-20-23(30)18(3)17(2)22-21(15-19-10-6-5-7-11-19)29-25(32)28(20,22)36-26(33)35-14-13-27(4,34)24(16)31/h5-8,10-14,16,20-23,30,34H,9,15H2,1-4H3,(H,29,32)/b12-8+,14-13+/t16-,20-,21-,22-,23+,27+,28+/m0/s1
Canonical SMILES:	O=C1O/C=C/[C@@](C)(O)C(=O)[C@H](C/C=C/[C@@H]2[C@]3(O1)C(=N[C@H]([C@@H]3C(=C([C@H]2O)C)C)Cc1ccccc1)O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	BGC0000983 ;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO33507	spicaria elegans	Species	NA	NA				PMID[16792402]

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT81	Cell Line	A549	Homo sapiens	IC50	=	8400	nM	17253840
NPT168	Cell Line	P388	Mus musculus	IC50	=	89000	nM	23268606

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 NPC49565 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	99
0.1-0.2	583
0.2-0.3	1273
0.3-0.4	3735
0.4-0.5	11370
0.5-0.6	12736
0.6-0.7	1050
0.7-0.8	20
0.8-0.85	11
0.85-0.9	8
0.9-0.95	4
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9328	High Similarity	NPC228511
0.9259	High Similarity	NPC113325
0.9259	High Similarity	NPC279045
0.9161	High Similarity	NPC4108
0.8913	High Similarity	NPC175870
0.8806	High Similarity	NPC278097
0.8794	High Similarity	NPC261709
0.8794	High Similarity	NPC111586
0.8794	High Similarity	NPC108852
0.8759	High Similarity	NPC42423
0.8723	High Similarity	NPC239770
0.8676	High Similarity	NPC71271
0.8456	Intermediate Similarity	NPC472414
0.8425	Intermediate Similarity	NPC237240
0.8425	Intermediate Similarity	NPC31171
0.8418	Intermediate Similarity	NPC477115
0.8406	Intermediate Similarity	NPC295478
0.8369	Intermediate Similarity	NPC90693
0.8369	Intermediate Similarity	NPC64897
0.8356	Intermediate Similarity	NPC262216
0.8309	Intermediate Similarity	NPC472415
0.8255	Intermediate Similarity	NPC201692
0.8121	Intermediate Similarity	NPC173934
0.7975	Intermediate Similarity	NPC15506
0.7902	Intermediate Similarity	NPC183722
0.7898	Intermediate Similarity	NPC156348
0.7877	Intermediate Similarity	NPC208725
0.7639	Intermediate Similarity	NPC472413
0.7517	Intermediate Similarity	NPC116057
0.7383	Intermediate Similarity	NPC477680
0.7152	Intermediate Similarity	NPC227905
0.7152	Intermediate Similarity	NPC339338
0.7152	Intermediate Similarity	NPC146097
0.7151	Intermediate Similarity	NPC475345
0.711	Intermediate Similarity	NPC475649
0.7083	Intermediate Similarity	NPC190663
0.7073	Intermediate Similarity	NPC476194
0.7063	Intermediate Similarity	NPC185404
0.7059	Intermediate Similarity	NPC120667
0.7059	Intermediate Similarity	NPC278272
0.7055	Intermediate Similarity	NPC217801
0.7035	Intermediate Similarity	NPC476113
0.7025	Intermediate Similarity	NPC328824
0.6986	Remote Similarity	NPC160493
0.6972	Remote Similarity	NPC188010
0.6944	Remote Similarity	NPC314992
0.6944	Remote Similarity	NPC237420
0.6939	Remote Similarity	NPC476278
0.6937	Remote Similarity	NPC94602
0.6937	Remote Similarity	NPC476757
0.6923	Remote Similarity	NPC2265
0.6867	Remote Similarity	NPC235460
0.6859	Remote Similarity	NPC471201
0.6852	Remote Similarity	NPC476744
0.6849	Remote Similarity	NPC80150
0.6848	Remote Similarity	NPC207675
0.6848	Remote Similarity	NPC212699
0.6846	Remote Similarity	NPC477249
0.6846	Remote Similarity	NPC477248
0.6839	Remote Similarity	NPC203005
0.6839	Remote Similarity	NPC6570
0.6831	Remote Similarity	NPC1986
0.6831	Remote Similarity	NPC474544
0.6824	Remote Similarity	NPC35996
0.681	Remote Similarity	NPC472761
0.6803	Remote Similarity	NPC476281
0.6803	Remote Similarity	NPC476184
0.679	Remote Similarity	NPC476743
0.678	Remote Similarity	NPC474607
0.6766	Remote Similarity	NPC471203
0.6763	Remote Similarity	NPC474953
0.6761	Remote Similarity	NPC477245
0.6761	Remote Similarity	NPC477246
0.6757	Remote Similarity	NPC475328
0.6753	Remote Similarity	NPC328070
0.6752	Remote Similarity	NPC322526
0.6742	Remote Similarity	NPC474650
0.674	Remote Similarity	NPC475336
0.674	Remote Similarity	NPC473300
0.674	Remote Similarity	NPC317882
0.674	Remote Similarity	NPC471754
0.674	Remote Similarity	NPC453583
0.6738	Remote Similarity	NPC477247
0.6735	Remote Similarity	NPC478015
0.6735	Remote Similarity	NPC476183
0.6735	Remote Similarity	NPC478016
0.6735	Remote Similarity	NPC478014
0.6733	Remote Similarity	NPC47667
0.6728	Remote Similarity	NPC132771
0.6727	Remote Similarity	NPC476741
0.6722	Remote Similarity	NPC327699
0.672	Remote Similarity	NPC472392
0.672	Remote Similarity	NPC472375
0.6712	Remote Similarity	NPC310467
0.6711	Remote Similarity	NPC108286
0.6709	Remote Similarity	NPC197921
0.6708	Remote Similarity	NPC475578
0.6708	Remote Similarity	NPC260194
0.6708	Remote Similarity	NPC44649
0.6704	Remote Similarity	NPC291759
0.6703	Remote Similarity	NPC33372
0.6703	Remote Similarity	NPC67246
0.6689	Remote Similarity	NPC470816
0.6689	Remote Similarity	NPC65310
0.6688	Remote Similarity	NPC246913
0.6688	Remote Similarity	NPC45191
0.6688	Remote Similarity	NPC473055
0.6688	Remote Similarity	NPC473052
0.6686	Remote Similarity	NPC69360
0.6685	Remote Similarity	NPC471623
0.6684	Remote Similarity	NPC472391
0.6667	Remote Similarity	NPC113326
0.6667	Remote Similarity	NPC476241
0.6667	Remote Similarity	NPC122926
0.6667	Remote Similarity	NPC113012
0.6667	Remote Similarity	NPC476260
0.6667	Remote Similarity	NPC224610
0.6667	Remote Similarity	NPC275839
0.6667	Remote Similarity	NPC476742
0.6667	Remote Similarity	NPC88267
0.6667	Remote Similarity	NPC91953
0.6667	Remote Similarity	NPC93632
0.6667	Remote Similarity	NPC194390
0.6667	Remote Similarity	NPC313414
0.6648	Remote Similarity	NPC206211
0.6648	Remote Similarity	NPC306001
0.6648	Remote Similarity	NPC324251
0.6648	Remote Similarity	NPC275170
0.6648	Remote Similarity	NPC133591
0.6648	Remote Similarity	NPC473400
0.6648	Remote Similarity	NPC471629
0.6646	Remote Similarity	NPC470274
0.6644	Remote Similarity	NPC169328
0.6644	Remote Similarity	NPC474862
0.663	Remote Similarity	NPC471395
0.6629	Remote Similarity	NPC475794
0.6629	Remote Similarity	NPC88378
0.6629	Remote Similarity	NPC211713
0.6625	Remote Similarity	NPC475128
0.6624	Remote Similarity	NPC64205
0.6624	Remote Similarity	NPC68865
0.6623	Remote Similarity	NPC476179
0.6623	Remote Similarity	NPC49272
0.6623	Remote Similarity	NPC476125
0.6622	Remote Similarity	NPC477061
0.6622	Remote Similarity	NPC45777
0.6614	Remote Similarity	NPC289383
0.6601	Remote Similarity	NPC230331
0.66	Remote Similarity	NPC473870
0.66	Remote Similarity	NPC473871
0.6595	Remote Similarity	NPC321072
0.6595	Remote Similarity	NPC215892
0.6595	Remote Similarity	NPC191193
0.6595	Remote Similarity	NPC242662
0.6579	Remote Similarity	NPC116862
0.6573	Remote Similarity	NPC477250
0.6571	Remote Similarity	NPC274089
0.6571	Remote Similarity	NPC191215
0.6564	Remote Similarity	NPC473541
0.6562	Remote Similarity	NPC469360
0.6559	Remote Similarity	NPC181964
0.6559	Remote Similarity	NPC208553
0.6559	Remote Similarity	NPC471606
0.6556	Remote Similarity	NPC470815
0.6552	Remote Similarity	NPC304846
0.6548	Remote Similarity	NPC197743
0.6548	Remote Similarity	NPC297145
0.6538	Remote Similarity	NPC476976
0.6538	Remote Similarity	NPC80599
0.6536	Remote Similarity	NPC474745
0.6536	Remote Similarity	NPC81135
0.6536	Remote Similarity	NPC476353
0.6533	Remote Similarity	NPC473889
0.6532	Remote Similarity	NPC54125
0.6532	Remote Similarity	NPC89199
0.6528	Remote Similarity	NPC273814
0.6524	Remote Similarity	NPC473558
0.6519	Remote Similarity	NPC475981
0.6519	Remote Similarity	NPC474746
0.6519	Remote Similarity	NPC207033
0.6519	Remote Similarity	NPC38823
0.6514	Remote Similarity	NPC182257
0.6497	Remote Similarity	NPC132847
0.6494	Remote Similarity	NPC101372
0.6494	Remote Similarity	NPC296712
0.6491	Remote Similarity	NPC67080
0.6485	Remote Similarity	NPC320734
0.6484	Remote Similarity	NPC295531
0.6481	Remote Similarity	NPC473922
0.6481	Remote Similarity	NPC473755
0.6481	Remote Similarity	NPC475513
0.648	Remote Similarity	NPC474325
0.6479	Remote Similarity	NPC475282
0.6478	Remote Similarity	NPC477557
0.6474	Remote Similarity	NPC17567
0.6474	Remote Similarity	NPC476977
0.6474	Remote Similarity	NPC305162
0.6471	Remote Similarity	NPC475933
0.6471	Remote Similarity	NPC45821
0.6471	Remote Similarity	NPC470158

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC49565 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	114
0.1-0.2	397
0.2-0.3	785
0.3-0.4	2044
0.4-0.5	3458
0.5-0.6	2082
0.6-0.7	280
0.7-0.8	0
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
0.8425	Intermediate Similarity	NPD7274	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD2217	Approved
0.6944	Remote Similarity	NPD2218	Phase 2
0.6879	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6846	Remote Similarity	NPD6325	Discontinued
0.6842	Remote Similarity	NPD4738	Phase 2
0.6836	Remote Similarity	NPD8407	Phase 2
0.6788	Remote Similarity	NPD8417	Discontinued
0.6781	Remote Similarity	NPD5981	Approved
0.6778	Remote Similarity	NPD8361	Approved
0.6778	Remote Similarity	NPD8360	Approved
0.6761	Remote Similarity	NPD8368	Discontinued
0.676	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.6757	Remote Similarity	NPD5618	Discontinued
0.672	Remote Similarity	NPD8486	Clinical (unspecified phase)
0.6712	Remote Similarity	NPD4479	Discontinued
0.6689	Remote Similarity	NPD2625	Approved
0.6689	Remote Similarity	NPD2628	Approved
0.6689	Remote Similarity	NPD2627	Approved
0.6689	Remote Similarity	NPD2626	Approved
0.6689	Remote Similarity	NPD2160	Approved
0.6689	Remote Similarity	NPD2159	Approved
0.6685	Remote Similarity	NPD8435	Approved
0.6646	Remote Similarity	NPD2575	Approved
0.6643	Remote Similarity	NPD6406	Approved
0.662	Remote Similarity	NPD3644	Approved
0.662	Remote Similarity	NPD3643	Approved
0.662	Remote Similarity	NPD3642	Approved
0.6582	Remote Similarity	NPD6852	Discontinued
0.6581	Remote Similarity	NPD4621	Approved
0.6581	Remote Similarity	NPD4619	Approved
0.6559	Remote Similarity	NPD8485	Approved
0.655	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6533	Remote Similarity	NPD4807	Approved
0.6533	Remote Similarity	NPD4806	Approved
0.6519	Remote Similarity	NPD5036	Approved
0.6516	Remote Similarity	NPD3136	Phase 2
0.651	Remote Similarity	NPD5306	Approved
0.651	Remote Similarity	NPD5305	Approved
0.65	Remote Similarity	NPD5035	Approved
0.6497	Remote Similarity	NPD8265	Approved
0.6497	Remote Similarity	NPD6309	Approved
0.6497	Remote Similarity	NPD6311	Approved
0.6497	Remote Similarity	NPD6310	Approved
0.6494	Remote Similarity	NPD5204	Approved
0.6494	Remote Similarity	NPD3662	Phase 3
0.6494	Remote Similarity	NPD3664	Approved
0.6494	Remote Similarity	NPD3661	Approved
0.6494	Remote Similarity	NPD3663	Approved
0.649	Remote Similarity	NPD5108	Clinical (unspecified phase)
0.6485	Remote Similarity	NPD8389	Clinical (unspecified phase)
0.6484	Remote Similarity	NPD5038	Approved
0.6484	Remote Similarity	NPD5037	Approved
0.648	Remote Similarity	NPD5030	Phase 2
0.6471	Remote Similarity	NPD7972	Discontinued
0.646	Remote Similarity	NPD7978	Discontinued
0.6452	Remote Similarity	NPD4620	Approved
0.6452	Remote Similarity	NPD5201	Approved
0.6452	Remote Similarity	NPD5202	Clinical (unspecified phase)
0.6452	Remote Similarity	NPD5203	Approved
0.6452	Remote Similarity	NPD4617	Approved
0.6446	Remote Similarity	NPD52	Approved
0.6446	Remote Similarity	NPD7613	Discontinued
0.6446	Remote Similarity	NPD7526	Approved
0.6446	Remote Similarity	NPD7527	Clinical (unspecified phase)
0.6444	Remote Similarity	NPD36	Approved
0.6444	Remote Similarity	NPD5026	Approved
0.6444	Remote Similarity	NPD4955	Approved
0.6444	Remote Similarity	NPD5028	Approved
0.6444	Remote Similarity	NPD5034	Approved
0.6444	Remote Similarity	NPD4954	Approved
0.6442	Remote Similarity	NPD7488	Clinical (unspecified phase)
0.6442	Remote Similarity	NPD3400	Discontinued
0.6442	Remote Similarity	NPD6676	Phase 2
0.6438	Remote Similarity	NPD2629	Approved
0.6433	Remote Similarity	NPD5729	Clinical (unspecified phase)
0.6424	Remote Similarity	NPD4217	Approved
0.6424	Remote Similarity	NPD4215	Approved
0.6424	Remote Similarity	NPD2611	Approved
0.6424	Remote Similarity	NPD3131	Approved
0.6424	Remote Similarity	NPD2609	Approved
0.6424	Remote Similarity	NPD4218	Approved
0.6424	Remote Similarity	NPD2612	Approved
0.6424	Remote Similarity	NPD2608	Approved
0.6424	Remote Similarity	NPD4216	Approved
0.6424	Remote Similarity	NPD3132	Approved
0.6424	Remote Similarity	NPD2610	Approved
0.6419	Remote Similarity	NPD7522	Discontinued
0.6402	Remote Similarity	NPD8323	Discontinued
0.64	Remote Similarity	NPD7315	Approved
0.6398	Remote Similarity	NPD2161	Phase 2
0.6392	Remote Similarity	NPD2238	Phase 2
0.6392	Remote Similarity	NPD5120	Approved
0.6392	Remote Similarity	NPD5119	Approved
0.6392	Remote Similarity	NPD5121	Approved
0.6382	Remote Similarity	NPD8404	Phase 2
0.6358	Remote Similarity	NPD4135	Approved
0.6358	Remote Similarity	NPD4136	Approved
0.6358	Remote Similarity	NPD4106	Approved
0.6354	Remote Similarity	NPD5032	Approved
0.6353	Remote Similarity	NPD7749	Clinical (unspecified phase)
0.6346	Remote Similarity	NPD2613	Approved
0.6331	Remote Similarity	NPD4760	Clinical (unspecified phase)
0.6329	Remote Similarity	NPD7715	Approved
0.6329	Remote Similarity	NPD7714	Approved
0.6316	Remote Similarity	NPD7565	Approved
0.6316	Remote Similarity	NPD3529	Phase 2
0.6296	Remote Similarity	NPD6897	Clinical (unspecified phase)
0.6289	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6286	Remote Similarity	NPD4666	Phase 3
0.6284	Remote Similarity	NPD7508	Discontinued
0.6258	Remote Similarity	NPD1375	Discontinued
0.6257	Remote Similarity	NPD7296	Approved
0.625	Remote Similarity	NPD2956	Clinical (unspecified phase)
0.6243	Remote Similarity	NPD7959	Clinical (unspecified phase)
0.6242	Remote Similarity	NPD3123	Discovery
0.6241	Remote Similarity	NPD6647	Phase 2
0.6241	Remote Similarity	NPD5738	Clinical (unspecified phase)
0.6237	Remote Similarity	NPD6836	Approved
0.6235	Remote Similarity	NPD4108	Discontinued
0.623	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6229	Remote Similarity	NPD5709	Phase 3
0.6226	Remote Similarity	NPD4746	Phase 3
0.6226	Remote Similarity	NPD3089	Approved
0.6226	Remote Similarity	NPD2566	Approved
0.6226	Remote Similarity	NPD3616	Approved
0.6226	Remote Similarity	NPD2574	Discontinued
0.6226	Remote Similarity	NPD3088	Approved
0.6226	Remote Similarity	NPD3087	Approved
0.6226	Remote Similarity	NPD2571	Approved
0.6226	Remote Similarity	NPD3614	Approved
0.6226	Remote Similarity	NPD2573	Approved
0.6226	Remote Similarity	NPD3615	Approved
0.6226	Remote Similarity	NPD3090	Approved
0.6226	Remote Similarity	NPD4745	Approved
0.6226	Remote Similarity	NPD2572	Clinical (unspecified phase)
0.6226	Remote Similarity	NPD2570	Approved
0.6225	Remote Similarity	NPD4209	Clinical (unspecified phase)
0.6225	Remote Similarity	NPD4102	Approved
0.6225	Remote Similarity	NPD4105	Approved
0.622	Remote Similarity	NPD7596	Clinical (unspecified phase)
0.6212	Remote Similarity	NPD7801	Approved
0.6211	Remote Similarity	NPD8172	Phase 2
0.6211	Remote Similarity	NPD8173	Phase 2
0.6209	Remote Similarity	NPD8014	Clinical (unspecified phase)
0.6209	Remote Similarity	NPD5031	Approved
0.6209	Remote Similarity	NPD5027	Approved
0.6209	Remote Similarity	NPD3603	Phase 3
0.6209	Remote Similarity	NPD5029	Approved
0.6209	Remote Similarity	NPD5039	Approved
0.6204	Remote Similarity	NPD4814	Discontinued
0.6196	Remote Similarity	NPD4173	Approved
0.6196	Remote Similarity	NPD4172	Approved
0.619	Remote Similarity	NPD4739	Approved
0.619	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.6188	Remote Similarity	NPD4956	Approved
0.6188	Remote Similarity	NPD5557	Phase 1
0.6185	Remote Similarity	NPD5772	Approved
0.6185	Remote Similarity	NPD5773	Approved
0.6184	Remote Similarity	NPD5126	Approved
0.6184	Remote Similarity	NPD5125	Phase 3
0.6178	Remote Similarity	NPD7084	Phase 3
0.6174	Remote Similarity	NPD4198	Discontinued
0.6174	Remote Similarity	NPD1348	Approved
0.6169	Remote Similarity	NPD2232	Approved
0.6169	Remote Similarity	NPD2233	Approved
0.6169	Remote Similarity	NPD2230	Approved
0.6168	Remote Similarity	NPD6667	Approved
0.6168	Remote Similarity	NPD7236	Approved
0.6168	Remote Similarity	NPD6666	Approved
0.6167	Remote Similarity	NPD3909	Discontinued
0.6164	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.6163	Remote Similarity	NPD6072	Discontinued
0.6162	Remote Similarity	NPD7874	Approved
0.6162	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6159	Remote Similarity	NPD2227	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD7007	Discovery
0.6154	Remote Similarity	NPD3823	Discontinued
0.6149	Remote Similarity	NPD4684	Phase 3
0.6149	Remote Similarity	NPD4686	Approved
0.6149	Remote Similarity	NPD4685	Phase 3
0.6145	Remote Similarity	NPD6331	Phase 2
0.6129	Remote Similarity	NPD3676	Clinical (unspecified phase)
0.6126	Remote Similarity	NPD7282	Approved
0.6125	Remote Similarity	NPD839	Approved
0.6125	Remote Similarity	NPD840	Approved
0.6111	Remote Similarity	NPD5705	Approved
0.6111	Remote Similarity	NPD5704	Approved
0.6111	Remote Similarity	NPD5706	Approved
0.6111	Remote Similarity	NPD6685	Approved
0.6108	Remote Similarity	NPD3692	Discontinued
0.6102	Remote Similarity	NPD6746	Phase 2
0.61	Remote Similarity	NPD8462	Phase 1
0.6098	Remote Similarity	NPD9570	Approved
0.6096	Remote Similarity	NPD2067	Discontinued
0.6096	Remote Similarity	NPD6841	Approved
0.6096	Remote Similarity	NPD6843	Phase 3
0.6096	Remote Similarity	NPD6842	Approved
0.6093	Remote Similarity	NPD1758	Phase 1
0.6092	Remote Similarity	NPD2978	Approved

Structure

NPC49565 OpenBabel07101718322D 36 39 0 0 1 0 0 0 0 0999 V2000 -4.3701 -2.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7938 -1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1757 -3.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5716 0.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7151 -0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8491 -1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7151 0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8145 -2.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7959 -2.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9831 -0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8491 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8563 -2.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3748 0.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5129 1.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1171 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5755 -2.1029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8156 -1.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5066 -2.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9831 0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1407 -1.9368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2510 0.2167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1465 -0.7778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5285 -2.6799 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9749 -1.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3316 -0.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6072 0.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9025 -0.1888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1684 -0.9857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3375 0.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2195 -3.6310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9606 -1.3545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3262 -0.0152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 1.5743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8806 -0.3967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 1.2160 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 2 17 1 0 0 0 0 3 18 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 16 1 0 0 0 0 10 19 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 16 1 1 6 0 0 0 16 24 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 20 23 1 0 0 0 0 20 28 1 6 0 0 0 21 15 1 1 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 22 28 1 6 0 0 0 23 30 1 1 0 0 0 24 27 1 0 0 0 0 24 31 2 0 0 0 0 25 29 2 0 0 0 0 25 32 1 0 0 0 0 26 33 2 0 0 0 0 26 35 1 0 0 0 0 26 36 1 0 0 0 0 27 4 1 1 0 0 0 27 34 1 0 0 0 0 28 25 1 6 0 0 0 28 36 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44583793
ChEMBL	CHEMBL500120
ZINC

Physicochemical Properties

Molecular Weight:	495.23
ALogP:	0.7049
MLogP:	3.66
XLogP:	4.192
# Rotatable Bonds:	9
Polar Surface Area:	125.65
# H-Bond Aceptor:	8
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	36

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