NPASS Natural Product

Natural Product: NPC475013

Natural Product ID:	NPC475013
Common Name:	Aglamide A
IUPAC Name:	(E)-3-methylsulfanyl-N-[1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]prop-2-enamide
Synonyms:
Molecular Formula:	C17H20N2O2S
Standard InCHIKey:	ZJGBZGLZDFRJRA-SNMPHBPQSA-N
Standard InCHI:	InChI=1S/C17H20N2O2S/c1-22-13-11-16(20)18-15-8-5-12-19(15)17(21)10-9-14-6-3-2-4-7-14/h2-4,6-7,9-11,13,15H,5,8,12H2,1H3,(H,18,20)/b10-9+,13-11+
Canonical SMILES:	CS/C=C/C(=NC1CCCN1C(=O)/C=C/c1ccccc1)O
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
NPO3902	Aglaia edulis	Species	Meliaceae	Eukaryota				PMID[17190457]

Biological Activity

Activity Type	# Activity
ED50	4

Activity Type	# Activity
Cell Line	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT83	Cell Line	MCF7	Homo sapiens	ED50	>	5	ug/ml	20961068
NPT858	Cell Line	LNCaP	Homo sapiens	ED50	>	5	ug/ml	20961068
NPT737	Cell Line	HUVEC	Homo sapiens	ED50	>	5	ug/ml	23454511
NPT1034	Cell Line	Lu1	Homo sapiens	ED50	>	5	ug/ml	23454511

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 NPC475013 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	63
0.1-0.2	1671
0.2-0.3	7323
0.3-0.4	13897
0.4-0.5	6721
0.5-0.6	1076
0.6-0.7	122
0.7-0.8	9
0.8-0.85	2
0.85-0.9	4
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.981	High Similarity	NPC476048
0.8868	High Similarity	NPC143516
0.8785	High Similarity	NPC474973
0.8785	High Similarity	NPC130898
0.8785	High Similarity	NPC474804
0.8455	Intermediate Similarity	NPC473676
0.8273	Intermediate Similarity	NPC471447
0.783	Intermediate Similarity	NPC473661
0.7593	Intermediate Similarity	NPC474974
0.7478	Intermediate Similarity	NPC45033
0.7434	Intermediate Similarity	NPC329375
0.7358	Intermediate Similarity	NPC53492
0.7196	Intermediate Similarity	NPC17497
0.7196	Intermediate Similarity	NPC305602
0.708	Intermediate Similarity	NPC472258
0.7016	Intermediate Similarity	NPC239357
0.697	Remote Similarity	NPC300315
0.6887	Remote Similarity	NPC14326
0.6881	Remote Similarity	NPC473031
0.6852	Remote Similarity	NPC3210
0.6822	Remote Similarity	NPC474088
0.6754	Remote Similarity	NPC256452
0.6667	Remote Similarity	NPC71140
0.6667	Remote Similarity	NPC476990
0.6667	Remote Similarity	NPC200964
0.6641	Remote Similarity	NPC220698
0.664	Remote Similarity	NPC35850
0.664	Remote Similarity	NPC276949
0.6636	Remote Similarity	NPC203076
0.6619	Remote Similarity	NPC89489
0.6615	Remote Similarity	NPC202521
0.6614	Remote Similarity	NPC315276
0.6614	Remote Similarity	NPC285926
0.6614	Remote Similarity	NPC14672
0.6596	Remote Similarity	NPC468984
0.6587	Remote Similarity	NPC33742
0.6565	Remote Similarity	NPC252878
0.6542	Remote Similarity	NPC475573
0.6542	Remote Similarity	NPC475289
0.6538	Remote Similarity	NPC27833
0.6515	Remote Similarity	NPC6975
0.6515	Remote Similarity	NPC46427
0.6503	Remote Similarity	NPC471680
0.65	Remote Similarity	NPC202613
0.6496	Remote Similarity	NPC32858
0.6496	Remote Similarity	NPC194857
0.6484	Remote Similarity	NPC470544
0.6466	Remote Similarity	NPC22746
0.6441	Remote Similarity	NPC120203
0.6438	Remote Similarity	NPC13470
0.6434	Remote Similarity	NPC470545
0.6423	Remote Similarity	NPC55529
0.6414	Remote Similarity	NPC311658
0.6389	Remote Similarity	NPC322878
0.6385	Remote Similarity	NPC470546
0.6356	Remote Similarity	NPC33168
0.6333	Remote Similarity	NPC11466
0.633	Remote Similarity	NPC231986
0.6328	Remote Similarity	NPC246904
0.6327	Remote Similarity	NPC283783
0.6316	Remote Similarity	NPC470877
0.6311	Remote Similarity	NPC469974
0.6288	Remote Similarity	NPC302169
0.6283	Remote Similarity	NPC471638
0.6277	Remote Similarity	NPC473322
0.6269	Remote Similarity	NPC175726
0.6269	Remote Similarity	NPC474082
0.6261	Remote Similarity	NPC74936
0.6261	Remote Similarity	NPC78041
0.6261	Remote Similarity	NPC159178
0.6261	Remote Similarity	NPC471307
0.6261	Remote Similarity	NPC121872
0.6261	Remote Similarity	NPC209764
0.6261	Remote Similarity	NPC141139
0.6261	Remote Similarity	NPC172128
0.626	Remote Similarity	NPC473418
0.6241	Remote Similarity	NPC71684
0.6239	Remote Similarity	NPC300455
0.6232	Remote Similarity	NPC200589
0.6228	Remote Similarity	NPC12429
0.622	Remote Similarity	NPC181390
0.621	Remote Similarity	NPC191215
0.621	Remote Similarity	NPC274089
0.6207	Remote Similarity	NPC245259
0.6198	Remote Similarity	NPC469457
0.6187	Remote Similarity	NPC255447
0.6187	Remote Similarity	NPC130309
0.6179	Remote Similarity	NPC275467
0.6164	Remote Similarity	NPC478040
0.6143	Remote Similarity	NPC325479
0.6134	Remote Similarity	NPC317400
0.6134	Remote Similarity	NPC25565
0.6134	Remote Similarity	NPC471319
0.6134	Remote Similarity	NPC471320
0.6102	Remote Similarity	NPC471309
0.6099	Remote Similarity	NPC287401
0.6098	Remote Similarity	NPC471317
0.6096	Remote Similarity	NPC314388
0.6096	Remote Similarity	NPC315283
0.6094	Remote Similarity	NPC275410
0.6087	Remote Similarity	NPC325441
0.6087	Remote Similarity	NPC262393
0.6087	Remote Similarity	NPC218323
0.6083	Remote Similarity	NPC473501
0.6083	Remote Similarity	NPC475439
0.6081	Remote Similarity	NPC128237
0.6081	Remote Similarity	NPC83790
0.6075	Remote Similarity	NPC206800
0.6075	Remote Similarity	NPC32203
0.6069	Remote Similarity	NPC476989
0.6061	Remote Similarity	NPC254088
0.6058	Remote Similarity	NPC171372
0.6058	Remote Similarity	NPC101719
0.6056	Remote Similarity	NPC248283
0.6056	Remote Similarity	NPC141050
0.6055	Remote Similarity	NPC50192
0.6054	Remote Similarity	NPC316008
0.6054	Remote Similarity	NPC313867
0.605	Remote Similarity	NPC161972
0.605	Remote Similarity	NPC303045
0.605	Remote Similarity	NPC58674
0.6043	Remote Similarity	NPC150863
0.6043	Remote Similarity	NPC213969
0.6043	Remote Similarity	NPC165726
0.6043	Remote Similarity	NPC469666
0.6042	Remote Similarity	NPC122553
0.6042	Remote Similarity	NPC307682
0.6042	Remote Similarity	NPC77992
0.6039	Remote Similarity	NPC323336
0.6039	Remote Similarity	NPC326349
0.6028	Remote Similarity	NPC207428
0.6019	Remote Similarity	NPC271642
0.6014	Remote Similarity	NPC314358
0.6	Remote Similarity	NPC167336
0.6	Remote Similarity	NPC469560
0.6	Remote Similarity	NPC198747
0.6	Remote Similarity	NPC187231
0.6	Remote Similarity	NPC3371
0.5985	Remote Similarity	NPC222466
0.5983	Remote Similarity	NPC258627
0.5983	Remote Similarity	NPC166487
0.5972	Remote Similarity	NPC43755
0.5972	Remote Similarity	NPC471265
0.5972	Remote Similarity	NPC471264
0.5971	Remote Similarity	NPC319766
0.5952	Remote Similarity	NPC473498
0.595	Remote Similarity	NPC311242
0.5933	Remote Similarity	NPC105717
0.5932	Remote Similarity	NPC226438
0.5931	Remote Similarity	NPC92784
0.5931	Remote Similarity	NPC313694
0.5931	Remote Similarity	NPC98424
0.5931	Remote Similarity	NPC242159
0.5931	Remote Similarity	NPC178662
0.5931	Remote Similarity	NPC476133
0.5931	Remote Similarity	NPC470884
0.5929	Remote Similarity	NPC111428
0.5926	Remote Similarity	NPC98976
0.5917	Remote Similarity	NPC108339
0.5915	Remote Similarity	NPC246079
0.5909	Remote Similarity	NPC235421
0.5906	Remote Similarity	NPC142297
0.5888	Remote Similarity	NPC244738
0.5887	Remote Similarity	NPC472245
0.5887	Remote Similarity	NPC280807
0.5887	Remote Similarity	NPC318154
0.5882	Remote Similarity	NPC265521
0.5867	Remote Similarity	NPC16188
0.5859	Remote Similarity	NPC182549
0.5859	Remote Similarity	NPC114741
0.5857	Remote Similarity	NPC476950
0.5855	Remote Similarity	NPC7817
0.5855	Remote Similarity	NPC475168
0.5854	Remote Similarity	NPC12730
0.585	Remote Similarity	NPC263493
0.585	Remote Similarity	NPC269398
0.5847	Remote Similarity	NPC316108
0.5845	Remote Similarity	NPC120251
0.5844	Remote Similarity	NPC117032
0.5839	Remote Similarity	NPC477217
0.5839	Remote Similarity	NPC315388
0.5839	Remote Similarity	NPC201244
0.5833	Remote Similarity	NPC299134
0.5828	Remote Similarity	NPC324445
0.5827	Remote Similarity	NPC231705
0.5827	Remote Similarity	NPC327481
0.5827	Remote Similarity	NPC79698
0.5814	Remote Similarity	NPC190955
0.5811	Remote Similarity	NPC161069
0.581	Remote Similarity	NPC311343
0.5806	Remote Similarity	NPC123011
0.5806	Remote Similarity	NPC256689
0.5804	Remote Similarity	NPC473962
0.5802	Remote Similarity	NPC273814
0.5794	Remote Similarity	NPC194390
0.5794	Remote Similarity	NPC113326
0.5794	Remote Similarity	NPC224610
0.5794	Remote Similarity	NPC88267
0.5789	Remote Similarity	NPC473573
0.5786	Remote Similarity	NPC476249

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC475013 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	80
0.1-0.2	419
0.2-0.3	956
0.3-0.4	2068
0.4-0.5	3937
0.5-0.6	1491
0.6-0.7	206
0.7-0.8	4
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
0.7391	Intermediate Similarity	NPD1576	Approved
0.7297	Intermediate Similarity	NPD157	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD5272	Discontinued
0.7	Intermediate Similarity	NPD2585	Clinical (unspecified phase)
0.697	Remote Similarity	NPD4125	Approved
0.6942	Remote Similarity	NPD2583	Phase 2
0.6911	Remote Similarity	NPD5064	Approved
0.6911	Remote Similarity	NPD5063	Approved
0.688	Remote Similarity	NPD1344	Phase 2
0.6791	Remote Similarity	NPD2047	Approved
0.6791	Remote Similarity	NPD2044	Approved
0.6791	Remote Similarity	NPD2048	Approved
0.6791	Remote Similarity	NPD2049	Clinical (unspecified phase)
0.6791	Remote Similarity	NPD2045	Approved
0.6791	Remote Similarity	NPD2051	Approved
0.6791	Remote Similarity	NPD21	Approved
0.6791	Remote Similarity	NPD2050	Clinical (unspecified phase)
0.6791	Remote Similarity	NPD2046	Approved
0.6791	Remote Similarity	NPD2043	Approved
0.6767	Remote Similarity	NPD973	Discontinued
0.672	Remote Similarity	NPD2543	Discontinued
0.6667	Remote Similarity	NPD787	Suspended
0.6639	Remote Similarity	NPD5103	Approved
0.6614	Remote Similarity	NPD3907	Clinical (unspecified phase)
0.6613	Remote Similarity	NPD4991	Discontinued
0.6596	Remote Similarity	NPD2088	Approved
0.6596	Remote Similarity	NPD2022	Approved
0.6596	Remote Similarity	NPD2087	Approved
0.6567	Remote Similarity	NPD3608	Clinical (unspecified phase)
0.656	Remote Similarity	NPD480	Approved
0.6555	Remote Similarity	NPD813	Approved
0.6555	Remote Similarity	NPD6588	Clinical (unspecified phase)
0.6544	Remote Similarity	NPD6919	Clinical (unspecified phase)
0.6515	Remote Similarity	NPD2584	Suspended
0.6496	Remote Similarity	NPD6075	Approved
0.6496	Remote Similarity	NPD6076	Approved
0.6489	Remote Similarity	NPD5187	Clinical (unspecified phase)
0.6484	Remote Similarity	NPD3123	Discovery
0.6475	Remote Similarity	NPD7130	Phase 3
0.6471	Remote Similarity	NPD6729	Phase 2
0.6454	Remote Similarity	NPD3480	Approved
0.6441	Remote Similarity	NPD466	Approved
0.6439	Remote Similarity	NPD4478	Clinical (unspecified phase)
0.6438	Remote Similarity	NPD3987	Approved
0.6438	Remote Similarity	NPD2016	Approved
0.6438	Remote Similarity	NPD2014	Approved
0.6438	Remote Similarity	NPD5614	Approved
0.6438	Remote Similarity	NPD2013	Approved
0.6438	Remote Similarity	NPD5613	Approved
0.6438	Remote Similarity	NPD3988	Approved
0.6434	Remote Similarity	NPD5341	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD5004	Approved
0.6417	Remote Similarity	NPD2196	Discontinued
0.6403	Remote Similarity	NPD4791	Clinical (unspecified phase)
0.6391	Remote Similarity	NPD6408	Phase 1
0.6387	Remote Similarity	NPD742	Approved
0.6387	Remote Similarity	NPD1067	Discontinued
0.6377	Remote Similarity	NPD3632	Clinical (unspecified phase)
0.637	Remote Similarity	NPD3509	Approved
0.637	Remote Similarity	NPD3510	Approved
0.6357	Remote Similarity	NPD5780	Phase 2
0.6357	Remote Similarity	NPD4431	Clinical (unspecified phase)
0.635	Remote Similarity	NPD7979	Clinical (unspecified phase)
0.6341	Remote Similarity	NPD1065	Approved
0.6341	Remote Similarity	NPD1064	Approved
0.6336	Remote Similarity	NPD1217	Clinical (unspecified phase)
0.6333	Remote Similarity	NPD5630	Phase 1
0.6331	Remote Similarity	NPD3561	Clinical (unspecified phase)
0.6327	Remote Similarity	NPD7892	Clinical (unspecified phase)
0.6324	Remote Similarity	NPD5339	Clinical (unspecified phase)
0.632	Remote Similarity	NPD4063	Clinical (unspecified phase)
0.6319	Remote Similarity	NPD2436	Approved
0.6319	Remote Similarity	NPD2437	Approved
0.6312	Remote Similarity	NPD4782	Clinical (unspecified phase)
0.6311	Remote Similarity	NPD489	Approved
0.6311	Remote Similarity	NPD488	Approved
0.6311	Remote Similarity	NPD3407	Phase 3
0.6309	Remote Similarity	NPD4090	Discontinued
0.6306	Remote Similarity	NPD5178	Approved
0.6299	Remote Similarity	NPD4165	Phase 2
0.6299	Remote Similarity	NPD3066	Phase 2
0.6296	Remote Similarity	NPD3125	Approved
0.6296	Remote Similarity	NPD2031	Discontinued
0.6281	Remote Similarity	NPD4803	Discontinued
0.6277	Remote Similarity	NPD1781	Discontinued
0.6277	Remote Similarity	NPD4212	Discontinued
0.6277	Remote Similarity	NPD3040	Approved
0.6276	Remote Similarity	NPD4464	Clinical (unspecified phase)
0.6276	Remote Similarity	NPD3508	Approved
0.6275	Remote Similarity	NPD4566	Approved
0.6275	Remote Similarity	NPD4567	Approved
0.626	Remote Similarity	NPD2197	Approved
0.626	Remote Similarity	NPD2192	Approved
0.626	Remote Similarity	NPD998	Approved
0.6259	Remote Similarity	NPD5299	Approved
0.625	Remote Similarity	NPD3598	Phase 3
0.625	Remote Similarity	NPD6395	Phase 2
0.625	Remote Similarity	NPD6396	Clinical (unspecified phase)
0.6242	Remote Similarity	NPD5229	Approved
0.6242	Remote Similarity	NPD5230	Approved
0.6239	Remote Similarity	NPD1080	Approved
0.623	Remote Similarity	NPD2244	Clinical (unspecified phase)
0.622	Remote Similarity	NPD753	Approved
0.622	Remote Similarity	NPD2124	Approved
0.6214	Remote Similarity	NPD941	Approved
0.6207	Remote Similarity	NPD3513	Phase 3
0.6204	Remote Similarity	NPD3588	Discontinued
0.6202	Remote Similarity	NPD5631	Phase 3
0.6202	Remote Similarity	NPD2508	Discontinued
0.619	Remote Similarity	NPD3581	Discontinued
0.6186	Remote Similarity	NPD1081	Clinical (unspecified phase)
0.6184	Remote Similarity	NPD2891	Approved
0.6176	Remote Similarity	NPD5367	Discontinued
0.617	Remote Similarity	NPD5323	Approved
0.6167	Remote Similarity	NPD1724	Approved
0.6159	Remote Similarity	NPD4647	Approved
0.6159	Remote Similarity	NPD4646	Approved
0.6159	Remote Similarity	NPD4648	Approved
0.6154	Remote Similarity	NPD4214	Discontinued
0.6154	Remote Similarity	NPD2622	Approved
0.6154	Remote Similarity	NPD6690	Approved
0.6154	Remote Similarity	NPD4126	Approved
0.6154	Remote Similarity	NPD1323	Discontinued
0.6148	Remote Similarity	NPD1417	Approved
0.6148	Remote Similarity	NPD1419	Approved
0.6143	Remote Similarity	NPD1329	Clinical (unspecified phase)
0.6143	Remote Similarity	NPD2078	Clinical (unspecified phase)
0.6143	Remote Similarity	NPD1330	Phase 2
0.6142	Remote Similarity	NPD1746	Approved
0.6142	Remote Similarity	NPD1747	Approved
0.6138	Remote Similarity	NPD3434	Clinical (unspecified phase)
0.6136	Remote Similarity	NPD474	Approved
0.6136	Remote Similarity	NPD6093	Discontinued
0.6134	Remote Similarity	NPD2507	Clinical (unspecified phase)
0.6134	Remote Similarity	NPD838	Approved
0.6129	Remote Similarity	NPD1677	Discontinued
0.6124	Remote Similarity	NPD23	Approved
0.6115	Remote Similarity	NPD4207	Discontinued
0.6111	Remote Similarity	NPD603	Approved
0.6111	Remote Similarity	NPD2679	Approved
0.6111	Remote Similarity	NPD4144	Approved
0.6111	Remote Similarity	NPD4147	Approved
0.6111	Remote Similarity	NPD2678	Approved
0.6111	Remote Similarity	NPD4158	Clinical (unspecified phase)
0.6107	Remote Similarity	NPD3282	Phase 1
0.6107	Remote Similarity	NPD1582	Approved
0.6107	Remote Similarity	NPD3283	Phase 3
0.6107	Remote Similarity	NPD1581	Approved
0.6099	Remote Similarity	NPD4540	Clinical (unspecified phase)
0.6098	Remote Similarity	NPD3680	Approved
0.6098	Remote Similarity	NPD3682	Approved
0.6098	Remote Similarity	NPD793	Approved
0.6091	Remote Similarity	NPD5371	Approved
0.6091	Remote Similarity	NPD5372	Approved
0.6083	Remote Similarity	NPD1099	Approved
0.6083	Remote Similarity	NPD1100	Approved
0.6081	Remote Similarity	NPD6552	Clinical (unspecified phase)
0.6077	Remote Similarity	NPD3867	Phase 2
0.6075	Remote Similarity	NPD9716	Approved
0.6061	Remote Similarity	NPD1713	Approved
0.6061	Remote Similarity	NPD5990	Approved
0.6061	Remote Similarity	NPD5991	Approved
0.6058	Remote Similarity	NPD2634	Clinical (unspecified phase)
0.6058	Remote Similarity	NPD2962	Approved
0.6058	Remote Similarity	NPD2961	Approved
0.6058	Remote Similarity	NPD6792	Phase 3
0.6056	Remote Similarity	NPD4153	Approved
0.6056	Remote Similarity	NPD8416	Discontinued
0.6054	Remote Similarity	NPD5020	Approved
0.6051	Remote Similarity	NPD2098	Approved
0.6045	Remote Similarity	NPD1362	Clinical (unspecified phase)
0.6043	Remote Similarity	NPD3626	Phase 3
0.6034	Remote Similarity	NPD1629	Approved
0.6034	Remote Similarity	NPD1628	Approved
0.6032	Remote Similarity	NPD2243	Clinical (unspecified phase)
0.6032	Remote Similarity	NPD6038	Clinical (unspecified phase)
0.6031	Remote Similarity	NPD1025	Discontinued
0.6029	Remote Similarity	NPD3072	Approved
0.6029	Remote Similarity	NPD3071	Approved
0.6029	Remote Similarity	NPD3073	Approved
0.6028	Remote Similarity	NPD2846	Clinical (unspecified phase)
0.6026	Remote Similarity	NPD2097	Approved
0.6026	Remote Similarity	NPD7303	Discontinued
0.6017	Remote Similarity	NPD1814	Approved
0.6017	Remote Similarity	NPD1812	Approved
0.6016	Remote Similarity	NPD2193	Phase 2
0.6016	Remote Similarity	NPD2171	Approved
0.6016	Remote Similarity	NPD2648	Phase 3
0.6016	Remote Similarity	NPD4119	Approved
0.6015	Remote Similarity	NPD6343	Approved
0.6015	Remote Similarity	NPD6345	Approved
0.6015	Remote Similarity	NPD5859	Discontinued
0.6014	Remote Similarity	NPD3029	Clinical (unspecified phase)
0.6014	Remote Similarity	NPD5481	Discontinued
0.6014	Remote Similarity	NPD8643	Discontinued
0.6014	Remote Similarity	NPD4757	Clinical (unspecified phase)
0.6014	Remote Similarity	NPD7113	Clinical (unspecified phase)
0.6	Remote Similarity	NPD7728	Clinical (unspecified phase)
0.6	Remote Similarity	NPD1406	Approved
0.6	Remote Similarity	NPD1763	Approved

Structure

NPC475013 OpenBabel07101718242D 22 23 0 0 1 0 0 0 0 0999 V2000 -5.4609 0.9737 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 3.4641 -3.0000 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 -1.0827 -1.2024 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 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 -0.3364 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8157 1.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7667 1.3338 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 -0.9135 0.4067 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0725 1.6939 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 -1.1215 1.3849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2804 2.6720 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 -4.5099 0.6647 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 14 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 19 1 0 0 0 0 13 22 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 18 2 3 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	16099509
ChEMBL	CHEMBL491877
ZINC

Physicochemical Properties

Molecular Weight:	316.12
ALogP:	-0.8096
MLogP:	2.78
XLogP:	5.621
# Rotatable Bonds:	8
Polar Surface Area:	78.2
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	22

Download Data

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