NPASS Natural Product

Natural Product: NPC476218

Natural Product ID:	NPC476218
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C36H40N2O8
Standard InCHIKey:	RPMPOPQPGAUZTN-YNXRVEAYSA-N
Standard InCHI:	InChI=1S/C36H40N2O8/c1-18-16-35-19(2)14-25-28(34(25,4)5)24(30(35)41)15-21(29(40)36(35,44)31(18)46-20(3)39)17-45-33(43)23-11-7-9-13-27(23)38-32(42)22-10-6-8-12-26(22)37/h6-13,15-16,19,24-25,28-29,31,40,44H,14,17,37H2,1-5H3,(H,38,42)/t19-,24+,25-,28+,29-,31+,35+,36+/m1/s1
Canonical SMILES:	CC(=O)O[C@H]1C(=C[C@]23[C@]1(O)[C@H](O)C(=C[C@H](C3=O)[C@H]1[C@@H](C[C@H]2C)C1(C)C)COC(=O)c1ccccc1N=C(c1ccccc1N)O)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
NPO422	Euphorbia cornigera	Species	Euphorbiaceae	Eukaryota				PMID[19376614]

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT3469	Organism	Biomphalaria glabrata	Biomphalaria glabrata	LC50	=	0.0192	ug/ml	17958396

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 NPC476218 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	198
0.1-0.2	841
0.2-0.3	2055
0.3-0.4	5324
0.4-0.5	11354
0.5-0.6	10079
0.6-0.7	958
0.7-0.8	63
0.8-0.85	8
0.85-0.9	0
0.9-0.95	0
0.95-1	9

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC108804
0.9942	High Similarity	NPC476207
0.9942	High Similarity	NPC476256
0.9942	High Similarity	NPC259791
0.9942	High Similarity	NPC476206
0.9942	High Similarity	NPC476129
0.9942	High Similarity	NPC476257
0.9942	High Similarity	NPC476205
0.9942	High Similarity	NPC476212
0.8281	Intermediate Similarity	NPC176371
0.8281	Intermediate Similarity	NPC136573
0.8272	Intermediate Similarity	NPC90358
0.8272	Intermediate Similarity	NPC107828
0.8125	Intermediate Similarity	NPC112752
0.8125	Intermediate Similarity	NPC311054
0.8063	Intermediate Similarity	NPC198205
0.8063	Intermediate Similarity	NPC21483
0.7979	Intermediate Similarity	NPC198390
0.7861	Intermediate Similarity	NPC25043
0.7861	Intermediate Similarity	NPC134131
0.76	Intermediate Similarity	NPC475223
0.7562	Intermediate Similarity	NPC475448
0.7562	Intermediate Similarity	NPC246983
0.7399	Intermediate Similarity	NPC217673
0.7399	Intermediate Similarity	NPC52523
0.7273	Intermediate Similarity	NPC473300
0.7273	Intermediate Similarity	NPC453583
0.7273	Intermediate Similarity	NPC475336
0.7256	Intermediate Similarity	NPC473667
0.7236	Intermediate Similarity	NPC33372
0.7236	Intermediate Similarity	NPC67246
0.7232	Intermediate Similarity	NPC242355
0.7214	Intermediate Similarity	NPC321072
0.7214	Intermediate Similarity	NPC191193
0.7214	Intermediate Similarity	NPC242662
0.7214	Intermediate Similarity	NPC215892
0.7209	Intermediate Similarity	NPC106593
0.719	Intermediate Similarity	NPC476467
0.7189	Intermediate Similarity	NPC11410
0.7186	Intermediate Similarity	NPC471754
0.7186	Intermediate Similarity	NPC317882
0.7178	Intermediate Similarity	NPC208553
0.7178	Intermediate Similarity	NPC181964
0.7178	Intermediate Similarity	NPC471606
0.7174	Intermediate Similarity	NPC477098
0.7174	Intermediate Similarity	NPC477100
0.715	Intermediate Similarity	NPC223590
0.7143	Intermediate Similarity	NPC473558
0.7119	Intermediate Similarity	NPC473301
0.7116	Intermediate Similarity	NPC140311
0.7104	Intermediate Similarity	NPC25484
0.7104	Intermediate Similarity	NPC232583
0.71	Intermediate Similarity	NPC275170
0.71	Intermediate Similarity	NPC206211
0.71	Intermediate Similarity	NPC473400
0.71	Intermediate Similarity	NPC306001
0.71	Intermediate Similarity	NPC324251
0.71	Intermediate Similarity	NPC471629
0.7088	Intermediate Similarity	NPC205389
0.7088	Intermediate Similarity	NPC132652
0.7085	Intermediate Similarity	NPC327699
0.7064	Intermediate Similarity	NPC233727
0.7059	Intermediate Similarity	NPC473490
0.7056	Intermediate Similarity	NPC473837
0.7027	Intermediate Similarity	NPC233581
0.7027	Intermediate Similarity	NPC22571
0.7027	Intermediate Similarity	NPC469647
0.7027	Intermediate Similarity	NPC283875
0.7027	Intermediate Similarity	NPC145649
0.7027	Intermediate Similarity	NPC138641
0.7027	Intermediate Similarity	NPC469648
0.7023	Intermediate Similarity	NPC187494
0.7011	Intermediate Similarity	NPC477097
0.7011	Intermediate Similarity	NPC477099
0.7011	Intermediate Similarity	NPC477101
0.7009	Intermediate Similarity	NPC193361
0.7009	Intermediate Similarity	NPC62844
0.7	Intermediate Similarity	NPC192658
0.7	Intermediate Similarity	NPC285411
0.7	Intermediate Similarity	NPC14116
0.699	Remote Similarity	NPC472392
0.6989	Remote Similarity	NPC28836
0.6989	Remote Similarity	NPC153617
0.6989	Remote Similarity	NPC114808
0.6983	Remote Similarity	NPC87934
0.6983	Remote Similarity	NPC162613
0.6979	Remote Similarity	NPC476749
0.6971	Remote Similarity	NPC289383
0.6968	Remote Similarity	NPC311196
0.6968	Remote Similarity	NPC134384
0.6965	Remote Similarity	NPC471623
0.6961	Remote Similarity	NPC95449
0.6957	Remote Similarity	NPC472391
0.6952	Remote Similarity	NPC251139
0.6948	Remote Similarity	NPC280473
0.6948	Remote Similarity	NPC323551
0.6938	Remote Similarity	NPC116862
0.6936	Remote Similarity	NPC122235
0.6932	Remote Similarity	NPC472248
0.6927	Remote Similarity	NPC9905
0.6923	Remote Similarity	NPC34943
0.692	Remote Similarity	NPC238278
0.6916	Remote Similarity	NPC51008
0.6916	Remote Similarity	NPC41724
0.6909	Remote Similarity	NPC477902
0.6908	Remote Similarity	NPC472375
0.6906	Remote Similarity	NPC314287
0.6893	Remote Similarity	NPC311492
0.6889	Remote Similarity	NPC316202
0.6882	Remote Similarity	NPC472398
0.6875	Remote Similarity	NPC233860
0.6875	Remote Similarity	NPC233692
0.6875	Remote Similarity	NPC239358
0.6872	Remote Similarity	NPC27721
0.6868	Remote Similarity	NPC82467
0.6868	Remote Similarity	NPC45307
0.6854	Remote Similarity	NPC200154
0.6851	Remote Similarity	NPC473497
0.6851	Remote Similarity	NPC187566
0.6851	Remote Similarity	NPC266374
0.6851	Remote Similarity	NPC475413
0.6851	Remote Similarity	NPC474303
0.6848	Remote Similarity	NPC240115
0.6848	Remote Similarity	NPC20255
0.6848	Remote Similarity	NPC477095
0.6847	Remote Similarity	NPC124029
0.6847	Remote Similarity	NPC211920
0.6835	Remote Similarity	NPC216428
0.6832	Remote Similarity	NPC316405
0.683	Remote Similarity	NPC96801
0.683	Remote Similarity	NPC150698
0.6816	Remote Similarity	NPC202729
0.6806	Remote Similarity	NPC476750
0.6802	Remote Similarity	NPC9475
0.68	Remote Similarity	NPC213143
0.6793	Remote Similarity	NPC311825
0.6793	Remote Similarity	NPC125882
0.6793	Remote Similarity	NPC92867
0.6789	Remote Similarity	NPC62367
0.6789	Remote Similarity	NPC319556
0.6784	Remote Similarity	NPC475962
0.6778	Remote Similarity	NPC205305
0.6778	Remote Similarity	NPC327511
0.6776	Remote Similarity	NPC314834
0.6771	Remote Similarity	NPC475601
0.6771	Remote Similarity	NPC189116
0.6759	Remote Similarity	NPC165837
0.6758	Remote Similarity	NPC301368
0.6758	Remote Similarity	NPC84815
0.6757	Remote Similarity	NPC475498
0.6757	Remote Similarity	NPC473850
0.6757	Remote Similarity	NPC312393
0.6757	Remote Similarity	NPC170668
0.6757	Remote Similarity	NPC475137
0.6756	Remote Similarity	NPC477906
0.6744	Remote Similarity	NPC470189
0.6744	Remote Similarity	NPC40919
0.6743	Remote Similarity	NPC471016
0.6743	Remote Similarity	NPC475408
0.6743	Remote Similarity	NPC471014
0.6741	Remote Similarity	NPC470486
0.6741	Remote Similarity	NPC471977
0.6741	Remote Similarity	NPC475644
0.6741	Remote Similarity	NPC471190
0.674	Remote Similarity	NPC35208
0.674	Remote Similarity	NPC276652
0.674	Remote Similarity	NPC53361
0.674	Remote Similarity	NPC121268
0.674	Remote Similarity	NPC475426
0.6738	Remote Similarity	NPC125033
0.6736	Remote Similarity	NPC55744
0.6726	Remote Similarity	NPC469748
0.6721	Remote Similarity	NPC183540
0.6721	Remote Similarity	NPC140021
0.672	Remote Similarity	NPC473760
0.6713	Remote Similarity	NPC244856
0.6712	Remote Similarity	NPC57797
0.6712	Remote Similarity	NPC471980
0.6712	Remote Similarity	NPC144779
0.6712	Remote Similarity	NPC76565
0.6712	Remote Similarity	NPC294579
0.6712	Remote Similarity	NPC250807
0.6705	Remote Similarity	NPC226794
0.6704	Remote Similarity	NPC134937
0.6704	Remote Similarity	NPC324898
0.6704	Remote Similarity	NPC298547
0.6703	Remote Similarity	NPC475660
0.6697	Remote Similarity	NPC207531
0.6697	Remote Similarity	NPC477909
0.6697	Remote Similarity	NPC477907
0.6697	Remote Similarity	NPC470306
0.6697	Remote Similarity	NPC42678
0.6697	Remote Similarity	NPC477912
0.6696	Remote Similarity	NPC475631
0.6696	Remote Similarity	NPC328186
0.6696	Remote Similarity	NPC477787
0.6696	Remote Similarity	NPC122968
0.6696	Remote Similarity	NPC87152
0.6696	Remote Similarity	NPC475600
0.6696	Remote Similarity	NPC228377

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC476218 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	158
0.1-0.2	532
0.2-0.3	807
0.3-0.4	1617
0.4-0.5	3603
0.5-0.6	2256
0.6-0.7	182
0.7-0.8	6
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
0.7178	Intermediate Similarity	NPD8485	Approved
0.7073	Intermediate Similarity	NPD8486	Clinical (unspecified phase)
0.705	Intermediate Similarity	NPD8361	Approved
0.705	Intermediate Similarity	NPD8360	Approved
0.7043	Intermediate Similarity	NPD2672	Discontinued
0.7035	Intermediate Similarity	NPD8424	Clinical (unspecified phase)
0.698	Remote Similarity	NPD8146	Phase 2
0.6965	Remote Similarity	NPD8435	Approved
0.6952	Remote Similarity	NPD2836	Approved
0.6878	Remote Similarity	NPD7880	Clinical (unspecified phase)
0.6839	Remote Similarity	NPD2821	Approved
0.6774	Remote Similarity	NPD2737	Clinical (unspecified phase)
0.6758	Remote Similarity	NPD6414	Clinical (unspecified phase)
0.6683	Remote Similarity	NPD8407	Phase 2
0.6636	Remote Similarity	NPD6657	Clinical (unspecified phase)
0.6634	Remote Similarity	NPD7546	Discontinued
0.6619	Remote Similarity	NPD6874	Approved
0.6617	Remote Similarity	NPD8368	Discontinued
0.6604	Remote Similarity	NPD5848	Clinical (unspecified phase)
0.6574	Remote Similarity	NPD4506	Discontinued
0.6562	Remote Similarity	NPD3812	Clinical (unspecified phase)
0.6543	Remote Similarity	NPD4888	Discontinued
0.6541	Remote Similarity	NPD1625	Approved
0.6537	Remote Similarity	NPD6793	Clinical (unspecified phase)
0.653	Remote Similarity	NPD3795	Approved
0.653	Remote Similarity	NPD3794	Approved
0.6468	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6456	Remote Similarity	NPD8150	Discontinued
0.6441	Remote Similarity	NPD1593	Approved
0.6421	Remote Similarity	NPD4513	Discontinued
0.6413	Remote Similarity	NPD7878	Phase 2
0.6411	Remote Similarity	NPD7569	Approved
0.6411	Remote Similarity	NPD5937	Approved
0.6411	Remote Similarity	NPD7570	Approved
0.6409	Remote Similarity	NPD8462	Phase 1
0.6408	Remote Similarity	NPD3154	Approved
0.6408	Remote Similarity	NPD3153	Approved
0.6386	Remote Similarity	NPD8006	Clinical (unspecified phase)
0.6385	Remote Similarity	NPD7565	Approved
0.6384	Remote Similarity	NPD1574	Approved
0.6373	Remote Similarity	NPD1514	Discontinued
0.6368	Remote Similarity	NPD8404	Phase 2
0.6368	Remote Similarity	NPD7238	Clinical (unspecified phase)
0.6351	Remote Similarity	NPD7256	Discontinued
0.6349	Remote Similarity	NPD4607	Approved
0.633	Remote Similarity	NPD6296	Discontinued
0.6324	Remote Similarity	NPD3170	Approved
0.6324	Remote Similarity	NPD1626	Approved
0.6321	Remote Similarity	NPD6722	Clinical (unspecified phase)
0.6321	Remote Similarity	NPD5411	Discontinued
0.632	Remote Similarity	NPD8067	Phase 3
0.6316	Remote Similarity	NPD6758	Approved
0.6313	Remote Similarity	NPD5430	Discontinued
0.631	Remote Similarity	NPD1189	Approved
0.6305	Remote Similarity	NPD3965	Phase 1
0.6298	Remote Similarity	NPD4948	Discontinued
0.6296	Remote Similarity	NPD7274	Clinical (unspecified phase)
0.6295	Remote Similarity	NPD8325	Phase 3
0.6295	Remote Similarity	NPD8326	Phase 3
0.6295	Remote Similarity	NPD3949	Clinical (unspecified phase)
0.6295	Remote Similarity	NPD8327	Clinical (unspecified phase)
0.6291	Remote Similarity	NPD5003	Discontinued
0.6289	Remote Similarity	NPD3684	Discontinued
0.6283	Remote Similarity	NPD7528	Approved
0.6283	Remote Similarity	NPD3280	Approved
0.6276	Remote Similarity	NPD8468	Phase 2
0.6268	Remote Similarity	NPD2792	Approved
0.6268	Remote Similarity	NPD1898	Discontinued
0.6267	Remote Similarity	NPD6176	Phase 1
0.6262	Remote Similarity	NPD4668	Phase 2
0.6257	Remote Similarity	NPD552	Approved
0.6257	Remote Similarity	NPD9567	Approved
0.6257	Remote Similarity	NPD553	Approved
0.6256	Remote Similarity	NPD7799	Discontinued
0.6256	Remote Similarity	NPD2366	Approved
0.625	Remote Similarity	NPD7476	Discontinued
0.6243	Remote Similarity	NPD2387	Approved
0.6237	Remote Similarity	NPD5086	Approved
0.6225	Remote Similarity	NPD6642	Approved
0.6225	Remote Similarity	NPD6641	Approved
0.6221	Remote Similarity	NPD6863	Phase 2
0.6219	Remote Similarity	NPD7795	Phase 2
0.6216	Remote Similarity	NPD3528	Clinical (unspecified phase)
0.6215	Remote Similarity	NPD6287	Discontinued
0.6215	Remote Similarity	NPD4979	Clinical (unspecified phase)
0.6214	Remote Similarity	NPD6104	Discontinued
0.6211	Remote Similarity	NPD6185	Discontinued
0.6198	Remote Similarity	NPD8389	Clinical (unspecified phase)
0.6193	Remote Similarity	NPD7599	Phase 2
0.6186	Remote Similarity	NPD7778	Approved
0.6186	Remote Similarity	NPD53	Approved
0.6186	Remote Similarity	NPD3399	Approved
0.6186	Remote Similarity	NPD7777	Approved
0.6178	Remote Similarity	NPD4041	Approved
0.617	Remote Similarity	NPD9477	Approved
0.617	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6165	Remote Similarity	NPD3823	Discontinued
0.6164	Remote Similarity	NPD7891	Discontinued
0.6162	Remote Similarity	NPD7600	Phase 2
0.6161	Remote Similarity	NPD4259	Approved
0.6161	Remote Similarity	NPD4258	Approved
0.6158	Remote Similarity	NPD7997	Clinical (unspecified phase)
0.6158	Remote Similarity	NPD2575	Approved
0.6154	Remote Similarity	NPD6591	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD2509	Approved
0.6154	Remote Similarity	NPD2510	Approved
0.6154	Remote Similarity	NPD5811	Approved
0.615	Remote Similarity	NPD1109	Approved
0.615	Remote Similarity	NPD1110	Approved
0.6147	Remote Similarity	NPD6823	Phase 2
0.6146	Remote Similarity	NPD3352	Approved
0.6143	Remote Similarity	NPD7801	Approved
0.6143	Remote Similarity	NPD5416	Discontinued
0.6141	Remote Similarity	NPD1874	Clinical (unspecified phase)
0.6138	Remote Similarity	NPD2923	Approved
0.6134	Remote Similarity	NPD1230	Approved
0.6134	Remote Similarity	NPD7670	Clinical (unspecified phase)
0.6132	Remote Similarity	NPD5042	Phase 1
0.6127	Remote Similarity	NPD5466	Approved
0.6124	Remote Similarity	NPD6163	Clinical (unspecified phase)
0.6119	Remote Similarity	NPD8002	Clinical (unspecified phase)
0.6119	Remote Similarity	NPD8003	Clinical (unspecified phase)
0.6117	Remote Similarity	NPD8304	Clinical (unspecified phase)
0.6109	Remote Similarity	NPD7584	Approved
0.6108	Remote Similarity	NPD6870	Phase 1
0.6108	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6106	Remote Similarity	NPD8160	Phase 2
0.6106	Remote Similarity	NPD3389	Approved
0.6106	Remote Similarity	NPD3394	Approved
0.6106	Remote Similarity	NPD3393	Approved
0.6104	Remote Similarity	NPD3925	Approved
0.6103	Remote Similarity	NPD7239	Suspended
0.6096	Remote Similarity	NPD6770	Approved
0.6094	Remote Similarity	NPD7236	Approved
0.6091	Remote Similarity	NPD3947	Discontinued
0.6089	Remote Similarity	NPD2034	Discontinued
0.6087	Remote Similarity	NPD6878	Phase 2
0.6087	Remote Similarity	NPD6879	Phase 2
0.6085	Remote Similarity	NPD2565	Phase 2
0.6085	Remote Similarity	NPD2564	Approved
0.6082	Remote Similarity	NPD9509	Clinical (unspecified phase)
0.608	Remote Similarity	NPD7244	Discontinued
0.6078	Remote Similarity	NPD7186	Phase 3
0.6078	Remote Similarity	NPD43	Approved
0.6078	Remote Similarity	NPD6182	Approved
0.6078	Remote Similarity	NPD6183	Clinical (unspecified phase)
0.6077	Remote Similarity	NPD3436	Approved
0.6073	Remote Similarity	NPD2435	Approved
0.6071	Remote Similarity	NPD4493	Discontinued
0.6062	Remote Similarity	NPD5417	Clinical (unspecified phase)
0.6056	Remote Similarity	NPD5077	Approved
0.6056	Remote Similarity	NPD5076	Approved
0.6055	Remote Similarity	NPD6519	Phase 2
0.6053	Remote Similarity	NPD1908	Phase 2
0.6051	Remote Similarity	NPD7606	Phase 3
0.6045	Remote Similarity	NPD2121	Clinical (unspecified phase)
0.6044	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6043	Remote Similarity	NPD6962	Phase 2
0.6042	Remote Similarity	NPD7295	Approved
0.6036	Remote Similarity	NPD7583	Approved
0.6035	Remote Similarity	NPD7496	Phase 2
0.6033	Remote Similarity	NPD4738	Phase 2
0.603	Remote Similarity	NPD4335	Clinical (unspecified phase)
0.6029	Remote Similarity	NPD8658	Clinical (unspecified phase)
0.6029	Remote Similarity	NPD7962	Phase 2
0.6022	Remote Similarity	NPD5185	Approved
0.6022	Remote Similarity	NPD5184	Approved
0.6022	Remote Similarity	NPD5182	Approved
0.602	Remote Similarity	NPD8008	Approved
0.602	Remote Similarity	NPD955	Approved
0.602	Remote Similarity	NPD8007	Approved
0.602	Remote Similarity	NPD4003	Phase 3
0.6011	Remote Similarity	NPD2670	Approved
0.6011	Remote Similarity	NPD1532	Approved
0.6009	Remote Similarity	NPD8399	Phase 1
0.6009	Remote Similarity	NPD5608	Approved
0.6009	Remote Similarity	NPD5609	Approved
0.6009	Remote Similarity	NPD5928	Phase 1
0.6009	Remote Similarity	NPD4082	Approved
0.6009	Remote Similarity	NPD8423	Phase 2
0.6009	Remote Similarity	NPD7585	Approved
0.6008	Remote Similarity	NPD7853	Phase 2
0.6	Remote Similarity	NPD8162	Phase 2
0.6	Remote Similarity	NPD3953	Clinical (unspecified phase)
0.6	Remote Similarity	NPD3951	Phase 3
0.6	Remote Similarity	NPD7560	Approved
0.6	Remote Similarity	NPD3952	Approved
0.6	Remote Similarity	NPD8163	Clinical (unspecified phase)
0.5992	Remote Similarity	NPD4373	Phase 2
0.5991	Remote Similarity	NPD7930	Approved
0.5991	Remote Similarity	NPD8434	Phase 2
0.5991	Remote Similarity	NPD4901	Clinical (unspecified phase)
0.599	Remote Similarity	NPD5498	Phase 2
0.599	Remote Similarity	NPD4628	Phase 3
0.5982	Remote Similarity	NPD6529	Discontinued
0.5981	Remote Similarity	NPD3435	Discontinued
0.5981	Remote Similarity	NPD5030	Phase 2
0.5975	Remote Similarity	NPD8372	Clinical (unspecified phase)
0.5974	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.5973	Remote Similarity	NPD7597	Clinical (unspecified phase)

Structure

NPC476218 OpenBabel07101718272D 46 51 0 0 1 0 0 0 0 0999 V2000 0.0860 -2.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7011 -1.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1802 1.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7578 2.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0914 2.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3341 4.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4890 5.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3341 3.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3429 6.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5022 4.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4890 4.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5022 2.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1747 5.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4341 0.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2259 1.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8415 -0.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1747 1.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2114 -1.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6114 -0.4277 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5008 0.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3429 1.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6704 4.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3429 4.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9367 1.6225 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5595 1.0204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6704 3.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1747 4.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8931 1.7122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4365 0.5688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4106 0.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3087 -0.6471 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8385 4.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3429 3.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8254 1.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 -0.0936 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8385 2.7205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0066 4.1613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4453 0.4636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3643 0.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4941 1.0696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8385 5.6022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4890 2.7205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1879 0.9420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1747 2.7205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2531 -0.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 34 1 0 0 0 0 5 34 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 22 2 0 0 0 0 11 23 2 0 0 0 0 12 26 2 0 0 0 0 13 27 2 0 0 0 0 14 19 1 0 0 0 0 15 21 2 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 21 1 0 0 0 0 17 45 1 0 0 0 0 18 31 1 0 0 0 0 19 35 1 1 0 0 0 20 39 2 0 0 0 0 20 46 1 0 0 0 0 21 29 1 0 0 0 0 22 26 1 0 0 0 0 22 32 1 0 0 0 0 23 27 1 0 0 0 0 23 33 1 0 0 0 0 24 15 1 1 0 0 0 24 28 1 0 0 0 0 24 30 1 0 0 0 0 25 14 1 6 0 0 0 25 28 1 0 0 0 0 25 34 1 0 0 0 0 26 37 1 0 0 0 0 27 38 1 0 0 0 0 28 34 1 6 0 0 0 29 36 1 6 0 0 0 29 40 1 0 0 0 0 30 35 1 0 0 0 0 30 41 2 0 0 0 0 31 36 1 6 0 0 0 31 46 1 0 0 0 0 32 38 2 3 0 0 0 32 42 1 0 0 0 0 33 43 2 0 0 0 0 33 45 1 0 0 0 0 35 36 1 6 0 0 0 36 44 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	45267520
ChEMBL	CHEMBL554979
ZINC

Physicochemical Properties

Molecular Weight:	628.28
ALogP:	-0.9456
MLogP:	4.32
XLogP:	6.409
# Rotatable Bonds:	17
Polar Surface Area:	168.74
# H-Bond Aceptor:	10
# H-Bond Donor:	4
# Rings:	6
# Heavy Atoms:	46

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