NPASS Natural Product

Natural Product: NPC108847

Natural Product ID:	NPC108847
Common Name:	Grixazone B
IUPAC Name:	9-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-8-amino-7-oxophenoxazine-2-carboxylic acid
Synonyms:
Molecular Formula:	C18H15N3O7S
Standard InCHIKey:	KUPQDUIOULXTJZ-JTQLQIEISA-N
Standard InCHI:	InChI=1S/C18H15N3O7S/c1-7(22)20-10(18(26)27)6-29-16-14(19)11(23)5-13-15(16)21-9-4-8(17(24)25)2-3-12(9)28-13/h2-5,10H,6,19H2,1H3,(H,20,22)(H,24,25)(H,26,27)/t10-/m0/s1
Canonical SMILES:	CC(=N[C@H](C(=O)O)CSc1c2nc3cc(ccc3oc2cc(=O)c1N)C(=O)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO12309	Malva crispa	Species	Malvaceae	Eukaryota	UNPD*
NPO11355	Homarus americanus	Species	Nephropidae	Eukaryota	UNPD*
NPO3202	Nolina erumpens	Species	Asparagaceae	Eukaryota	UNPD*
NPO9227	Xylaria berteri	Species	Xylariaceae	Eukaryota	UNPD*
NPO3900	Phellinus xeranticus	Species	Hymenochaetaceae	Eukaryota	UNPD*
NPO8547	Petasites niveus	Species	Asteraceae	Eukaryota	UNPD*
NPO7883	Albugo candida	Species	Albuginaceae	Eukaryota	UNPD*
NPO1937	Andropogon nardus	Species	Poaceae	Eukaryota	UNPD*
NPO12535	Solanum toxicarium	Species	Solanaceae	Eukaryota	UNPD*
NPO3333	Aglaia gigantea	Species	Meliaceae	Eukaryota	UNPD*
NPO6232.25	Streptomyces griseus dsm 41823	Subspecies	Streptomycetaceae	Bacteria	StreptomeDB*
NPO6232	Streptomyces griseus	Species	Streptomycetaceae	Bacteria	StreptomeDB*
NPO32176	Streptomyces dsm 3813	Species	Streptomycetaceae	Bacteria	StreptomeDB*
NPO9603	Croton sparsiflorus	Species	Euphorbiaceae	Eukaryota	UNPD*
NPO24652	Toxicodendron succedaneum	Species	Anacardiaceae	Eukaryota	UNPD*
NPO10867	Graphis elongata	Species	Aclididae	Eukaryota	UNPD*
NPO7365	Clibadium pentaneuron	Species	Asteraceae	Eukaryota	UNPD*
NPO2805	Distolasterias nipon	Species	Asteriidae	Eukaryota	UNPD*
NPO9937	Piptolepis leptospermoides	Species	Asteraceae	Eukaryota	UNPD*
NPO1526	Ratibida latipalearis	Species	Asteraceae	Eukaryota	UNPD*
NPO729	Espeletia marcana	Species	Asteraceae	Eukaryota	UNPD*
NPO9020	Eriostemon fitzgeraldii	Species	Rutaceae	Eukaryota	UNPD*
NPO12481	Croton californicus	Species	Euphorbiaceae	Eukaryota	UNPD*
NPO24849	Rhinella paracnemis	Species	Bufonidae	Eukaryota	UNPD*
NPO6787	Neoalsomitra integrifolia	Species	Cucurbitaceae	Eukaryota	UNPD*
NPO18350	Culcitium canescens	Species	Asteraceae	Eukaryota	UNPD*
NPO5219	Dendrobium rotundatum	Species	Orchidaceae	Eukaryota	UNPD*
NPO9320	Weddellina squamulosa	Species	Podostemaceae	Eukaryota	UNPD*
NPO8416	Picrorhiza kurrooa	Species	Plantaginaceae	Eukaryota	UNPD*

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
NPT165	Cell Line	HeLa	Homo sapiens	CC50	>	119900	nM	20715808
NPT111	Cell Line	K562	Homo sapiens	GI50	>	76400	nM	20715808
NPT737	Cell Line	HUVEC	Homo sapiens	GI50	>	119900	nM	20715808

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 NPC108847 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	212
0.1-0.2	1661
0.2-0.3	5740
0.3-0.4	6602
0.4-0.5	6374
0.5-0.6	9878
0.6-0.7	408
0.7-0.8	10
0.8-0.85	3
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9133	High Similarity	NPC315631
0.8409	Intermediate Similarity	NPC314861
0.8182	Intermediate Similarity	NPC231862
0.8034	Intermediate Similarity	NPC57105
0.7838	Intermediate Similarity	NPC8467
0.7638	Intermediate Similarity	NPC214368
0.7552	Intermediate Similarity	NPC313886
0.7419	Intermediate Similarity	NPC127362
0.7225	Intermediate Similarity	NPC297584
0.7216	Intermediate Similarity	NPC314252
0.7168	Intermediate Similarity	NPC208022
0.7167	Intermediate Similarity	NPC17760
0.7143	Intermediate Similarity	NPC469829
0.7062	Intermediate Similarity	NPC9475
0.6919	Remote Similarity	NPC469831
0.6889	Remote Similarity	NPC314113
0.685	Remote Similarity	NPC132751
0.6782	Remote Similarity	NPC469830
0.678	Remote Similarity	NPC470392
0.6776	Remote Similarity	NPC323798
0.6768	Remote Similarity	NPC474815
0.6733	Remote Similarity	NPC288854
0.6728	Remote Similarity	NPC316297
0.6728	Remote Similarity	NPC314817
0.6728	Remote Similarity	NPC66191
0.6723	Remote Similarity	NPC313466
0.6683	Remote Similarity	NPC314948
0.6683	Remote Similarity	NPC70340
0.6683	Remote Similarity	NPC235194
0.6683	Remote Similarity	NPC475411
0.6683	Remote Similarity	NPC477391
0.6683	Remote Similarity	NPC478049
0.6667	Remote Similarity	NPC315829
0.665	Remote Similarity	NPC98416
0.6649	Remote Similarity	NPC204179
0.6635	Remote Similarity	NPC470023
0.6617	Remote Similarity	NPC472163
0.6603	Remote Similarity	NPC470021
0.6602	Remote Similarity	NPC477526
0.66	Remote Similarity	NPC316161
0.6597	Remote Similarity	NPC56635
0.6596	Remote Similarity	NPC241392
0.658	Remote Similarity	NPC306366
0.6557	Remote Similarity	NPC181526
0.6552	Remote Similarity	NPC477392
0.6552	Remote Similarity	NPC315934
0.655	Remote Similarity	NPC474902
0.655	Remote Similarity	NPC292213
0.655	Remote Similarity	NPC117713
0.6542	Remote Similarity	NPC473422
0.6517	Remote Similarity	NPC221792
0.6503	Remote Similarity	NPC471316
0.6497	Remote Similarity	NPC315388
0.6495	Remote Similarity	NPC27904
0.6482	Remote Similarity	NPC73280
0.6477	Remote Similarity	NPC221798
0.6462	Remote Similarity	NPC475983
0.6457	Remote Similarity	NPC69403
0.6457	Remote Similarity	NPC291189
0.645	Remote Similarity	NPC95412
0.6436	Remote Similarity	NPC259678
0.6432	Remote Similarity	NPC83241
0.6429	Remote Similarity	NPC184933
0.6429	Remote Similarity	NPC59827
0.6425	Remote Similarity	NPC2401
0.6425	Remote Similarity	NPC10730
0.6425	Remote Similarity	NPC10875
0.6421	Remote Similarity	NPC153644
0.6406	Remote Similarity	NPC193238
0.6404	Remote Similarity	NPC475236
0.6396	Remote Similarity	NPC299582
0.6391	Remote Similarity	NPC227033
0.6389	Remote Similarity	NPC87714
0.6373	Remote Similarity	NPC28368
0.6373	Remote Similarity	NPC270301
0.6372	Remote Similarity	NPC478141
0.6372	Remote Similarity	NPC288759
0.6364	Remote Similarity	NPC218303
0.6364	Remote Similarity	NPC28510
0.6359	Remote Similarity	NPC316574
0.6354	Remote Similarity	NPC86774
0.6354	Remote Similarity	NPC327457
0.6349	Remote Similarity	NPC478039
0.6349	Remote Similarity	NPC9373
0.6338	Remote Similarity	NPC477527
0.6333	Remote Similarity	NPC2596
0.633	Remote Similarity	NPC473804
0.633	Remote Similarity	NPC257266
0.6329	Remote Similarity	NPC291609
0.6327	Remote Similarity	NPC93653
0.6322	Remote Similarity	NPC61779
0.6307	Remote Similarity	NPC27581
0.6306	Remote Similarity	NPC30749
0.6306	Remote Similarity	NPC471741
0.6303	Remote Similarity	NPC230403
0.6301	Remote Similarity	NPC257728
0.6298	Remote Similarity	NPC329731
0.6298	Remote Similarity	NPC4910
0.6296	Remote Similarity	NPC15987
0.6296	Remote Similarity	NPC311357
0.6296	Remote Similarity	NPC119569
0.6296	Remote Similarity	NPC474077
0.6294	Remote Similarity	NPC199737
0.6293	Remote Similarity	NPC327005
0.6293	Remote Similarity	NPC309692
0.629	Remote Similarity	NPC317741
0.629	Remote Similarity	NPC282087
0.629	Remote Similarity	NPC318028
0.629	Remote Similarity	NPC328137
0.629	Remote Similarity	NPC318984
0.629	Remote Similarity	NPC241086
0.629	Remote Similarity	NPC259800
0.6289	Remote Similarity	NPC58661
0.6287	Remote Similarity	NPC124300
0.6284	Remote Similarity	NPC195787
0.6284	Remote Similarity	NPC246140
0.6278	Remote Similarity	NPC296712
0.6278	Remote Similarity	NPC176113
0.6273	Remote Similarity	NPC153365
0.6264	Remote Similarity	NPC45191
0.6264	Remote Similarity	NPC109778
0.6264	Remote Similarity	NPC229353
0.6263	Remote Similarity	NPC473769
0.6261	Remote Similarity	NPC305542
0.6257	Remote Similarity	NPC469360
0.6256	Remote Similarity	NPC16249
0.625	Remote Similarity	NPC144691
0.625	Remote Similarity	NPC214239
0.6243	Remote Similarity	NPC325651
0.6239	Remote Similarity	NPC313112
0.6239	Remote Similarity	NPC473239
0.6239	Remote Similarity	NPC301292
0.6238	Remote Similarity	NPC209865
0.6236	Remote Similarity	NPC315632
0.6233	Remote Similarity	NPC280714
0.623	Remote Similarity	NPC132771
0.6229	Remote Similarity	NPC319950
0.6227	Remote Similarity	NPC329567
0.6227	Remote Similarity	NPC330683
0.6226	Remote Similarity	NPC471825
0.6223	Remote Similarity	NPC473988
0.6218	Remote Similarity	NPC182119
0.6216	Remote Similarity	NPC122542
0.6216	Remote Similarity	NPC471532
0.6216	Remote Similarity	NPC92235
0.6214	Remote Similarity	NPC288305
0.6212	Remote Similarity	NPC257763
0.6211	Remote Similarity	NPC477556
0.6209	Remote Similarity	NPC92803
0.6209	Remote Similarity	NPC1820
0.6208	Remote Similarity	NPC310618
0.6204	Remote Similarity	NPC476661
0.6203	Remote Similarity	NPC472883
0.6203	Remote Similarity	NPC197239
0.6203	Remote Similarity	NPC41501
0.6203	Remote Similarity	NPC326860
0.6202	Remote Similarity	NPC315542
0.6201	Remote Similarity	NPC205946
0.6199	Remote Similarity	NPC85661
0.6196	Remote Similarity	NPC105541
0.6196	Remote Similarity	NPC169766
0.6193	Remote Similarity	NPC473460
0.6193	Remote Similarity	NPC301163
0.6186	Remote Similarity	NPC478189
0.6183	Remote Similarity	NPC43218
0.6182	Remote Similarity	NPC198160
0.6179	Remote Similarity	NPC472358
0.6179	Remote Similarity	NPC206109
0.6179	Remote Similarity	NPC114039
0.6176	Remote Similarity	NPC475844
0.6175	Remote Similarity	NPC476662
0.6175	Remote Similarity	NPC98864
0.6173	Remote Similarity	NPC112766
0.6172	Remote Similarity	NPC262725
0.6171	Remote Similarity	NPC25961
0.617	Remote Similarity	NPC91953
0.617	Remote Similarity	NPC250266
0.617	Remote Similarity	NPC266597
0.6169	Remote Similarity	NPC35345
0.6167	Remote Similarity	NPC165556
0.6166	Remote Similarity	NPC161544
0.6166	Remote Similarity	NPC470019
0.6164	Remote Similarity	NPC274640
0.6162	Remote Similarity	NPC19023
0.6161	Remote Similarity	NPC469437
0.6157	Remote Similarity	NPC317727
0.6157	Remote Similarity	NPC241263
0.6154	Remote Similarity	NPC46679
0.6154	Remote Similarity	NPC478147
0.615	Remote Similarity	NPC181527
0.615	Remote Similarity	NPC203972
0.615	Remote Similarity	NPC319645
0.6146	Remote Similarity	NPC470216
0.6146	Remote Similarity	NPC474919
0.6142	Remote Similarity	NPC70549
0.6141	Remote Similarity	NPC244866
0.6141	Remote Similarity	NPC471953
0.6141	Remote Similarity	NPC104854
0.6139	Remote Similarity	NPC471778
0.6126	Remote Similarity	NPC121510

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC108847 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	165
0.1-0.2	601
0.2-0.3	972
0.3-0.4	1589
0.4-0.5	2824
0.5-0.6	2588
0.6-0.7	405
0.7-0.8	17
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
0.7989	Intermediate Similarity	NPD1898	Discontinued
0.7956	Intermediate Similarity	NPD2249	Approved
0.7956	Intermediate Similarity	NPD2247	Approved
0.7627	Intermediate Similarity	NPD9509	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD2514	Approved
0.7421	Intermediate Similarity	NPD3965	Phase 1
0.7366	Intermediate Similarity	NPD2434	Approved
0.7306	Intermediate Similarity	NPD6104	Discontinued
0.7255	Intermediate Similarity	NPD7316	Discontinued
0.7225	Intermediate Similarity	NPD7703	Clinical (unspecified phase)
0.7136	Intermediate Similarity	NPD3802	Phase 3
0.7135	Intermediate Similarity	NPD2366	Approved
0.7071	Intermediate Similarity	NPD3153	Approved
0.7071	Intermediate Similarity	NPD3154	Approved
0.7049	Intermediate Similarity	NPD6390	Discontinued
0.7016	Intermediate Similarity	NPD2034	Discontinued
0.7015	Intermediate Similarity	NPD5871	Discontinued
0.6935	Remote Similarity	NPD6045	Phase 3
0.693	Remote Similarity	NPD7475	Clinical (unspecified phase)
0.6927	Remote Similarity	NPD2681	Approved
0.6927	Remote Similarity	NPD2821	Approved
0.6927	Remote Similarity	NPD2680	Approved
0.6915	Remote Similarity	NPD5558	Clinical (unspecified phase)
0.6908	Remote Similarity	NPD2339	Phase 3
0.6866	Remote Similarity	NPD4587	Phase 3
0.6862	Remote Similarity	NPD3778	Approved
0.6842	Remote Similarity	NPD5848	Clinical (unspecified phase)
0.6834	Remote Similarity	NPD1891	Discontinued
0.6821	Remote Similarity	NPD3953	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD3952	Approved
0.6821	Remote Similarity	NPD3951	Phase 3
0.6794	Remote Similarity	NPD7566	Clinical (unspecified phase)
0.6792	Remote Similarity	NPD6296	Discontinued
0.6788	Remote Similarity	NPD1559	Discontinued
0.6782	Remote Similarity	NPD6793	Clinical (unspecified phase)
0.6779	Remote Similarity	NPD6874	Approved
0.6766	Remote Similarity	NPD4586	Phase 3
0.6754	Remote Similarity	NPD3559	Clinical (unspecified phase)
0.6754	Remote Similarity	NPD3558	Approved
0.6754	Remote Similarity	NPD3560	Approved
0.6754	Remote Similarity	NPD3557	Approved
0.6754	Remote Similarity	NPD3556	Approved
0.6735	Remote Similarity	NPD3451	Clinical (unspecified phase)
0.672	Remote Similarity	NPD3538	Suspended
0.6716	Remote Similarity	NPD7546	Discontinued
0.6714	Remote Similarity	NPD7043	Discontinued
0.6702	Remote Similarity	NPD4003	Phase 3
0.67	Remote Similarity	NPD5192	Clinical (unspecified phase)
0.6699	Remote Similarity	NPD7810	Phase 3
0.6699	Remote Similarity	NPD7811	Phase 3
0.6698	Remote Similarity	NPD4997	Clinical (unspecified phase)
0.6697	Remote Similarity	NPD5025	Approved
0.6697	Remote Similarity	NPD6981	Phase 2
0.6667	Remote Similarity	NPD1012	Discontinued
0.6667	Remote Similarity	NPD7256	Discontinued
0.6667	Remote Similarity	NPD7318	Phase 3
0.6667	Remote Similarity	NPD6608	Clinical (unspecified phase)
0.6651	Remote Similarity	NPD4679	Discontinued
0.6635	Remote Similarity	NPD7476	Discontinued
0.6634	Remote Similarity	NPD4259	Approved
0.6634	Remote Similarity	NPD4258	Approved
0.6633	Remote Similarity	NPD4606	Clinical (unspecified phase)
0.6632	Remote Similarity	NPD3684	Discontinued
0.662	Remote Similarity	NPD4465	Phase 2
0.662	Remote Similarity	NPD4467	Phase 2
0.6618	Remote Similarity	NPD4466	Phase 1
0.6612	Remote Similarity	NPD7083	Clinical (unspecified phase)
0.6605	Remote Similarity	NPD6593	Clinical (unspecified phase)
0.6603	Remote Similarity	NPD4979	Clinical (unspecified phase)
0.6601	Remote Similarity	NPD927	Approved
0.6598	Remote Similarity	NPD6971	Discontinued
0.6597	Remote Similarity	NPD980	Clinical (unspecified phase)
0.6591	Remote Similarity	NPD3326	Clinical (unspecified phase)
0.659	Remote Similarity	NPD7468	Clinical (unspecified phase)
0.6584	Remote Similarity	NPD3253	Clinical (unspecified phase)
0.6576	Remote Similarity	NPD7596	Clinical (unspecified phase)
0.6573	Remote Similarity	NPD7597	Clinical (unspecified phase)
0.6567	Remote Similarity	NPD6211	Clinical (unspecified phase)
0.6566	Remote Similarity	NPD2248	Approved
0.6566	Remote Similarity	NPD2246	Approved
0.6562	Remote Similarity	NPD7547	Clinical (unspecified phase)
0.6562	Remote Similarity	NPD3812	Clinical (unspecified phase)
0.6562	Remote Similarity	NPD7317	Phase 3
0.6555	Remote Similarity	NPD3659	Discontinued
0.6531	Remote Similarity	NPD3251	Approved
0.6526	Remote Similarity	NPD7626	Approved
0.6526	Remote Similarity	NPD7627	Approved
0.6522	Remote Similarity	NPD5077	Approved
0.6522	Remote Similarity	NPD5076	Approved
0.6516	Remote Similarity	NPD5443	Clinical (unspecified phase)
0.6513	Remote Similarity	NPD955	Approved
0.651	Remote Similarity	NPD2541	Clinical (unspecified phase)
0.6508	Remote Similarity	NPD4186	Clinical (unspecified phase)
0.6508	Remote Similarity	NPD2186	Approved
0.6504	Remote Similarity	NPD3263	Phase 3
0.6503	Remote Similarity	NPD6866	Clinical (unspecified phase)
0.6503	Remote Similarity	NPD6864	Phase 2
0.6503	Remote Similarity	NPD6865	Phase 2
0.6503	Remote Similarity	NPD6867	Clinical (unspecified phase)
0.6497	Remote Similarity	NPD5262	Discontinued
0.6497	Remote Similarity	NPD2889	Approved
0.6497	Remote Similarity	NPD2890	Approved
0.6497	Remote Similarity	NPD2888	Approved
0.6497	Remote Similarity	NPD2017	Approved
0.6496	Remote Similarity	NPD6716	Phase 1
0.6494	Remote Similarity	NPD3752	Phase 2
0.6492	Remote Similarity	NPD5811	Approved
0.6491	Remote Similarity	NPD6199	Discontinued
0.6485	Remote Similarity	NPD3823	Discontinued
0.6485	Remote Similarity	NPD5445	Approved
0.6477	Remote Similarity	NPD5356	Approved
0.6477	Remote Similarity	NPD5355	Approved
0.6474	Remote Similarity	NPD1670	Discontinued
0.6471	Remote Similarity	NPD2433	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD6744	Clinical (unspecified phase)
0.6466	Remote Similarity	NPD8157	Clinical (unspecified phase)
0.6465	Remote Similarity	NPD5186	Approved
0.6465	Remote Similarity	NPD5183	Approved
0.646	Remote Similarity	NPD4505	Phase 1
0.6457	Remote Similarity	NPD6974	Phase 3
0.6452	Remote Similarity	NPD1195	Approved
0.6447	Remote Similarity	NPD2162	Clinical (unspecified phase)
0.6445	Remote Similarity	NPD4604	Approved
0.6445	Remote Similarity	NPD4605	Approved
0.6442	Remote Similarity	NPD5994	Discontinued
0.6441	Remote Similarity	NPD6719	Approved
0.6438	Remote Similarity	NPD1945	Phase 1
0.6438	Remote Similarity	NPD5416	Discontinued
0.6438	Remote Similarity	NPD7272	Discontinued
0.6436	Remote Similarity	NPD5557	Phase 1
0.6429	Remote Similarity	NPD9694	Discovery
0.6425	Remote Similarity	NPD2792	Approved
0.6422	Remote Similarity	NPD3874	Discontinued
0.6422	Remote Similarity	NPD7853	Phase 2
0.6419	Remote Similarity	NPD5152	Clinical (unspecified phase)
0.6418	Remote Similarity	NPD3909	Discontinued
0.6418	Remote Similarity	NPD2822	Clinical (unspecified phase)
0.6417	Remote Similarity	NPD1196	Approved
0.6416	Remote Similarity	NPD7278	Phase 2
0.6416	Remote Similarity	NPD7279	Phase 2
0.6413	Remote Similarity	NPD7395	Discontinued
0.6394	Remote Similarity	NPD5113	Approved
0.6394	Remote Similarity	NPD5114	Approved
0.6394	Remote Similarity	NPD5112	Approved
0.6391	Remote Similarity	NPD8067	Phase 3
0.639	Remote Similarity	NPD5895	Clinical (unspecified phase)
0.6382	Remote Similarity	NPD7608	Discontinued
0.638	Remote Similarity	NPD3945	Discontinued
0.6377	Remote Similarity	NPD6089	Clinical (unspecified phase)
0.6377	Remote Similarity	NPD4515	Suspended
0.6376	Remote Similarity	NPD4082	Approved
0.6376	Remote Similarity	NPD4642	Clinical (unspecified phase)
0.6374	Remote Similarity	NPD1393	Approved
0.6372	Remote Similarity	NPD2779	Approved
0.6368	Remote Similarity	NPD6988	Phase 1
0.6368	Remote Similarity	NPD2525	Clinical (unspecified phase)
0.6359	Remote Similarity	NPD9279	Approved
0.6351	Remote Similarity	NPD7538	Clinical (unspecified phase)
0.6349	Remote Similarity	NPD7440	Discontinued
0.6348	Remote Similarity	NPD4898	Clinical (unspecified phase)
0.6345	Remote Similarity	NPD3453	Discontinued
0.634	Remote Similarity	NPD2672	Discontinued
0.6335	Remote Similarity	NPD5866	Approved
0.6333	Remote Similarity	NPD4302	Clinical (unspecified phase)
0.6332	Remote Similarity	NPD7268	Clinical (unspecified phase)
0.633	Remote Similarity	NPD7583	Approved
0.6326	Remote Similarity	NPD6604	Discontinued
0.6324	Remote Similarity	NPD6654	Clinical (unspecified phase)
0.6321	Remote Similarity	NPD3964	Approved
0.6321	Remote Similarity	NPD7880	Clinical (unspecified phase)
0.632	Remote Similarity	NPD1505	Phase 2
0.6318	Remote Similarity	NPD3328	Phase 2
0.6316	Remote Similarity	NPD6377	Clinical (unspecified phase)
0.6316	Remote Similarity	NPD1543	Discontinued
0.6313	Remote Similarity	NPD6862	Phase 2
0.6313	Remote Similarity	NPD7891	Discontinued
0.6313	Remote Similarity	NPD6250	Discontinued
0.6311	Remote Similarity	NPD8461	Discontinued
0.6301	Remote Similarity	NPD7585	Approved
0.63	Remote Similarity	NPD2285	Clinical (unspecified phase)
0.6296	Remote Similarity	NPD6863	Phase 2
0.6296	Remote Similarity	NPD6795	Clinical (unspecified phase)
0.6291	Remote Similarity	NPD7238	Clinical (unspecified phase)
0.629	Remote Similarity	NPD1519	Approved
0.629	Remote Similarity	NPD1537	Approved
0.629	Remote Similarity	NPD1538	Phase 1
0.6289	Remote Similarity	NPD6502	Phase 2
0.6283	Remote Similarity	NPD3783	Clinical (unspecified phase)
0.6283	Remote Similarity	NPD7180	Phase 3
0.6278	Remote Similarity	NPD5417	Clinical (unspecified phase)
0.6277	Remote Similarity	NPD2976	Clinical (unspecified phase)
0.6277	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6276	Remote Similarity	NPD2842	Clinical (unspecified phase)
0.6276	Remote Similarity	NPD7972	Discontinued
0.6275	Remote Similarity	NPD2325	Approved
0.627	Remote Similarity	NPD1536	Approved
0.6269	Remote Similarity	NPD4083	Discontinued
0.6269	Remote Similarity	NPD2215	Approved
0.6269	Remote Similarity	NPD2216	Approved
0.6267	Remote Similarity	NPD7064	Clinical (unspecified phase)

Structure

CID108847 OpenBabel06191715462D 29 31 0 0 1 0 0 0 0 0999 V2000 -4.3301 4.5000 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 1.7321 -2.0000 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 -1.7321 -2.0000 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 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 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 -2.5981 2.5000 0.0000 C 0 0 1 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 0.8660 -1.5000 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 -2.5981 -0.5000 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 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 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 -3.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 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 -2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 12 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 11 1 0 0 0 0 5 13 2 0 0 0 0 6 29 1 0 0 0 0 7 20 2 3 0 0 0 7 22 1 0 0 0 0 8 17 1 0 0 0 0 9 12 2 0 0 0 0 9 21 1 0 0 0 0 10 6 1 6 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 11 14 1 0 0 0 0 11 23 2 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 16 29 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 26 2 0 0 0 0 18 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	49866209
ChEMBL	CHEMBL1224597
ZINC

Physicochemical Properties

Molecular Weight:	417.06
ALogP:	-1.8911
MLogP:	2.23
XLogP:	-0.938
# Rotatable Bonds:	11
Polar Surface Area:	197.17
# H-Bond Aceptor:	9
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	29

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