NPASS Natural Product

Natural Product: NPC184161

Natural Product ID:	NPC184161
Common Name:	Aflaquinolone E
IUPAC Name:	(3S,4S)-4,5-dihydroxy-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one
Synonyms:	Aflaquinolone E
Molecular Formula:	C16H15NO4
Standard InCHIKey:	LHXTYJMHVVJZME-ZBFHGGJFSA-N
Standard InCHI:	InChI=1S/C16H15NO4/c1-21-14-15(19)17-11-8-5-9-12(18)13(11)16(14,20)10-6-3-2-4-7-10/h2-9,14,18,20H,1H3,(H,17,19)/t14-,16+/m1/s1
Canonical SMILES:	CO[C@@H]1C(=Nc2c([C@@]1(O)c1ccccc1)c(O)ccc2)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
NPO32934	aspergillus spp.	Species	Aspergillaceae	Eukaryota				PMID[22295903]

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	4
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT169	Cell Line	B16-F10	Mus musculus	IC50	>	80000	nM	25337628
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	80000	nM	20553004
NPT111	Cell Line	K562	Homo sapiens	IC50	>	80000	nM	DrugMatrix in vitro pharmacology data
NPT2	Others	Unspecified		IC50	>	80000	nM	Open TG-GATES in vivo data: Biochemistry
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	>	80000	nM	Open TG-GATES in vivo data: Biochemistry

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 NPC184161 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	179
0.1-0.2	1041
0.2-0.3	3869
0.3-0.4	8757
0.4-0.5	4815
0.5-0.6	11051
0.6-0.7	1139
0.7-0.8	26
0.8-0.85	3
0.85-0.9	6
0.9-0.95	2
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9524	High Similarity	NPC291359
0.9211	High Similarity	NPC19555
0.9091	High Similarity	NPC257354
0.8981	High Similarity	NPC168153
0.875	High Similarity	NPC126515
0.875	High Similarity	NPC274002
0.875	High Similarity	NPC472331
0.8627	High Similarity	NPC10730
0.8627	High Similarity	NPC10875
0.838	Intermediate Similarity	NPC259098
0.838	Intermediate Similarity	NPC197680
0.8077	Intermediate Similarity	NPC219383
0.7933	Intermediate Similarity	NPC166667
0.7821	Intermediate Similarity	NPC472329
0.7821	Intermediate Similarity	NPC472330
0.7619	Intermediate Similarity	NPC225381
0.7551	Intermediate Similarity	NPC325013
0.741	Intermediate Similarity	NPC72291
0.7355	Intermediate Similarity	NPC126637
0.7349	Intermediate Similarity	NPC235628
0.7325	Intermediate Similarity	NPC314113
0.7247	Intermediate Similarity	NPC219170
0.7247	Intermediate Similarity	NPC180253
0.7234	Intermediate Similarity	NPC9336
0.7232	Intermediate Similarity	NPC28425
0.7216	Intermediate Similarity	NPC215747
0.7216	Intermediate Similarity	NPC192939
0.7216	Intermediate Similarity	NPC311936
0.7207	Intermediate Similarity	NPC22928
0.7184	Intermediate Similarity	NPC9475
0.7175	Intermediate Similarity	NPC119579
0.7159	Intermediate Similarity	NPC260118
0.7151	Intermediate Similarity	NPC310894
0.7143	Intermediate Similarity	NPC313466
0.7135	Intermediate Similarity	NPC276060
0.7102	Intermediate Similarity	NPC265383
0.7034	Intermediate Similarity	NPC205652
0.7033	Intermediate Similarity	NPC28510
0.6995	Remote Similarity	NPC294244
0.6983	Remote Similarity	NPC62069
0.6962	Remote Similarity	NPC64205
0.6949	Remote Similarity	NPC316161
0.6941	Remote Similarity	NPC306366
0.6932	Remote Similarity	NPC231371
0.6901	Remote Similarity	NPC329837
0.6885	Remote Similarity	NPC112676
0.6885	Remote Similarity	NPC296742
0.6865	Remote Similarity	NPC79293
0.6865	Remote Similarity	NPC279401
0.6842	Remote Similarity	NPC156348
0.6831	Remote Similarity	NPC224293
0.6828	Remote Similarity	NPC29472
0.6821	Remote Similarity	NPC204179
0.6818	Remote Similarity	NPC474409
0.6816	Remote Similarity	NPC39822
0.6805	Remote Similarity	NPC275027
0.68	Remote Similarity	NPC68328
0.6798	Remote Similarity	NPC477187
0.6783	Remote Similarity	NPC76327
0.6779	Remote Similarity	NPC311737
0.6779	Remote Similarity	NPC38458
0.6776	Remote Similarity	NPC69213
0.6776	Remote Similarity	NPC66083
0.6766	Remote Similarity	NPC476744
0.6765	Remote Similarity	NPC477889
0.6757	Remote Similarity	NPC222982
0.6742	Remote Similarity	NPC288943
0.6735	Remote Similarity	NPC1986
0.6735	Remote Similarity	NPC474544
0.673	Remote Similarity	NPC184437
0.6724	Remote Similarity	NPC15506
0.6721	Remote Similarity	NPC291759
0.6719	Remote Similarity	NPC159101
0.6711	Remote Similarity	NPC147957
0.6711	Remote Similarity	NPC82963
0.6707	Remote Similarity	NPC476743
0.6705	Remote Similarity	NPC57105
0.6704	Remote Similarity	NPC283152
0.6703	Remote Similarity	NPC320394
0.6689	Remote Similarity	NPC470550
0.6687	Remote Similarity	NPC317872
0.6686	Remote Similarity	NPC153769
0.6685	Remote Similarity	NPC95412
0.6667	Remote Similarity	NPC323798
0.6667	Remote Similarity	NPC313886
0.6667	Remote Similarity	NPC204867
0.6667	Remote Similarity	NPC83241
0.6667	Remote Similarity	NPC133591
0.6647	Remote Similarity	NPC206736
0.6647	Remote Similarity	NPC231862
0.6647	Remote Similarity	NPC195766
0.6647	Remote Similarity	NPC161292
0.6647	Remote Similarity	NPC476741
0.6644	Remote Similarity	NPC37302
0.663	Remote Similarity	NPC207033
0.663	Remote Similarity	NPC298320
0.663	Remote Similarity	NPC38823
0.6629	Remote Similarity	NPC182257
0.6629	Remote Similarity	NPC477185
0.6628	Remote Similarity	NPC469428
0.6628	Remote Similarity	NPC70549
0.6624	Remote Similarity	NPC477839
0.6624	Remote Similarity	NPC101372
0.6623	Remote Similarity	NPC471314
0.6623	Remote Similarity	NPC471315
0.6616	Remote Similarity	NPC116178
0.6611	Remote Similarity	NPC110374
0.6611	Remote Similarity	NPC289743
0.661	Remote Similarity	NPC288430
0.661	Remote Similarity	NPC477888
0.6609	Remote Similarity	NPC191863
0.6609	Remote Similarity	NPC289776
0.6609	Remote Similarity	NPC133470
0.6599	Remote Similarity	NPC25961
0.6591	Remote Similarity	NPC238430
0.6588	Remote Similarity	NPC476742
0.6583	Remote Similarity	NPC217903
0.6579	Remote Similarity	NPC474188
0.6578	Remote Similarity	NPC469390
0.6577	Remote Similarity	NPC12656
0.6577	Remote Similarity	NPC473137
0.6576	Remote Similarity	NPC94943
0.6575	Remote Similarity	NPC255721
0.6575	Remote Similarity	NPC72980
0.6571	Remote Similarity	NPC292143
0.6571	Remote Similarity	NPC139506
0.657	Remote Similarity	NPC112766
0.6564	Remote Similarity	NPC304183
0.6564	Remote Similarity	NPC476106
0.6559	Remote Similarity	NPC477186
0.6559	Remote Similarity	NPC320088
0.6557	Remote Similarity	NPC212535
0.6553	Remote Similarity	NPC200888
0.6548	Remote Similarity	NPC168250
0.6545	Remote Similarity	NPC470090
0.6541	Remote Similarity	NPC150308
0.6538	Remote Similarity	NPC115343
0.6538	Remote Similarity	NPC1291
0.6536	Remote Similarity	NPC223451
0.6527	Remote Similarity	NPC471598
0.6522	Remote Similarity	NPC190007
0.6522	Remote Similarity	NPC315934
0.6522	Remote Similarity	NPC477392
0.6519	Remote Similarity	NPC295478
0.6519	Remote Similarity	NPC474051
0.6514	Remote Similarity	NPC69360
0.6513	Remote Similarity	NPC164374
0.6513	Remote Similarity	NPC137929
0.65	Remote Similarity	NPC321166
0.6495	Remote Similarity	NPC291535
0.6495	Remote Similarity	NPC66815
0.6495	Remote Similarity	NPC475085
0.6495	Remote Similarity	NPC475112
0.6494	Remote Similarity	NPC284078
0.6492	Remote Similarity	NPC243834
0.6492	Remote Similarity	NPC70956
0.649	Remote Similarity	NPC301651
0.649	Remote Similarity	NPC473556
0.6488	Remote Similarity	NPC473769
0.6488	Remote Similarity	NPC472100
0.6486	Remote Similarity	NPC477391
0.6486	Remote Similarity	NPC42591
0.6485	Remote Similarity	NPC477838
0.6485	Remote Similarity	NPC477837
0.6481	Remote Similarity	NPC218530
0.648	Remote Similarity	NPC304846
0.6478	Remote Similarity	NPC222572
0.6478	Remote Similarity	NPC87224
0.6474	Remote Similarity	NPC315632
0.6471	Remote Similarity	NPC268572
0.6471	Remote Similarity	NPC295287
0.6471	Remote Similarity	NPC144691
0.6467	Remote Similarity	NPC118202
0.6467	Remote Similarity	NPC178466
0.6467	Remote Similarity	NPC63628
0.6463	Remote Similarity	NPC41473
0.6463	Remote Similarity	NPC14600
0.6463	Remote Similarity	NPC204848
0.6463	Remote Similarity	NPC312770
0.6463	Remote Similarity	NPC160607
0.6461	Remote Similarity	NPC89199
0.6461	Remote Similarity	NPC54125
0.646	Remote Similarity	NPC130595
0.646	Remote Similarity	NPC93882
0.6458	Remote Similarity	NPC256838
0.6455	Remote Similarity	NPC114335
0.6455	Remote Similarity	NPC114039
0.6455	Remote Similarity	NPC141915
0.6455	Remote Similarity	NPC206109
0.6455	Remote Similarity	NPC280964
0.6452	Remote Similarity	NPC33902
0.6452	Remote Similarity	NPC276674
0.6452	Remote Similarity	NPC61350
0.645	Remote Similarity	NPC203168
0.6448	Remote Similarity	NPC478032
0.6447	Remote Similarity	NPC320864
0.6446	Remote Similarity	NPC285016
0.6437	Remote Similarity	NPC26850
0.6437	Remote Similarity	NPC87363
0.6436	Remote Similarity	NPC474059

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC184161 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	160
0.1-0.2	627
0.2-0.3	835
0.3-0.4	1459
0.4-0.5	2972
0.5-0.6	2706
0.6-0.7	391
0.7-0.8	11
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
0.756	Intermediate Similarity	NPD2215	Approved
0.756	Intermediate Similarity	NPD2216	Approved
0.7531	Intermediate Similarity	NPD5617	Suspended
0.7531	Intermediate Similarity	NPD3296	Phase 1
0.7485	Intermediate Similarity	NPD3778	Approved
0.7403	Intermediate Similarity	NPD4605	Approved
0.7403	Intermediate Similarity	NPD4604	Approved
0.7247	Intermediate Similarity	NPD4951	Discontinued
0.7102	Intermediate Similarity	NPD6184	Discontinued
0.7072	Intermediate Similarity	NPD2845	Phase 2
0.7072	Intermediate Similarity	NPD2843	Phase 2
0.6959	Remote Similarity	NPD3453	Discontinued
0.6951	Remote Similarity	NPD2752	Clinical (unspecified phase)
0.6886	Remote Similarity	NPD4003	Phase 3
0.6885	Remote Similarity	NPD7628	Phase 3
0.6885	Remote Similarity	NPD7629	Clinical (unspecified phase)
0.6885	Remote Similarity	NPD7630	Phase 3
0.6879	Remote Similarity	NPD1850	Phase 3
0.6864	Remote Similarity	NPD3236	Phase 3
0.6864	Remote Similarity	NPD2789	Approved
0.6864	Remote Similarity	NPD980	Clinical (unspecified phase)
0.6864	Remote Similarity	NPD3237	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD5811	Approved
0.6798	Remote Similarity	NPD3793	Phase 3
0.6783	Remote Similarity	NPD9507	Approved
0.6772	Remote Similarity	NPD7477	Discontinued
0.677	Remote Similarity	NPD1169	Approved
0.6744	Remote Similarity	NPD5599	Discontinued
0.6727	Remote Similarity	NPD1835	Phase 1
0.6709	Remote Similarity	NPD2322	Discovery
0.6707	Remote Similarity	NPD681	Clinical (unspecified phase)
0.6701	Remote Similarity	NPD6296	Discontinued
0.6648	Remote Similarity	NPD4986	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD6063	Approved
0.6647	Remote Similarity	NPD3559	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD3557	Approved
0.6647	Remote Similarity	NPD3556	Approved
0.6647	Remote Similarity	NPD3558	Approved
0.6647	Remote Similarity	NPD3560	Approved
0.6631	Remote Similarity	NPD5937	Approved
0.6605	Remote Similarity	NPD3864	Clinical (unspecified phase)
0.6603	Remote Similarity	NPD4103	Phase 2
0.6603	Remote Similarity	NPD4104	Clinical (unspecified phase)
0.6596	Remote Similarity	NPD5150	Phase 2
0.6596	Remote Similarity	NPD5984	Phase 2
0.6592	Remote Similarity	NPD5602	Clinical (unspecified phase)
0.6591	Remote Similarity	NPD7129	Suspended
0.659	Remote Similarity	NPD6283	Phase 2
0.659	Remote Similarity	NPD6060	Clinical (unspecified phase)
0.6588	Remote Similarity	NPD950	Clinical (unspecified phase)
0.657	Remote Similarity	NPD6072	Discontinued
0.6564	Remote Similarity	NPD5788	Clinical (unspecified phase)
0.6557	Remote Similarity	NPD7883	Discontinued
0.6557	Remote Similarity	NPD4012	Approved
0.6545	Remote Similarity	NPD1908	Phase 2
0.6543	Remote Similarity	NPD3634	Approved
0.6543	Remote Similarity	NPD3633	Approved
0.6538	Remote Similarity	NPD6320	Approved
0.6532	Remote Similarity	NPD3812	Clinical (unspecified phase)
0.6531	Remote Similarity	NPD7263	Phase 2
0.6526	Remote Similarity	NPD8249	Clinical (unspecified phase)
0.6519	Remote Similarity	NPD6159	Phase 2
0.6519	Remote Similarity	NPD995	Clinical (unspecified phase)
0.6517	Remote Similarity	NPD4606	Clinical (unspecified phase)
0.6508	Remote Similarity	NPD7125	Discontinued
0.6503	Remote Similarity	NPD3552	Approved
0.6503	Remote Similarity	NPD3555	Approved
0.6503	Remote Similarity	NPD3554	Approved
0.6503	Remote Similarity	NPD3553	Approved
0.6495	Remote Similarity	NPD5848	Clinical (unspecified phase)
0.6492	Remote Similarity	NPD5650	Approved
0.6492	Remote Similarity	NPD5652	Approved
0.6492	Remote Similarity	NPD5651	Approved
0.6489	Remote Similarity	NPD6656	Clinical (unspecified phase)
0.6484	Remote Similarity	NPD7479	Phase 2
0.6484	Remote Similarity	NPD1503	Clinical (unspecified phase)
0.648	Remote Similarity	NPD4083	Discontinued
0.648	Remote Similarity	NPD3003	Approved
0.6477	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6474	Remote Similarity	NPD2468	Approved
0.6474	Remote Similarity	NPD2469	Approved
0.6474	Remote Similarity	NPD2366	Approved
0.6467	Remote Similarity	NPD2802	Phase 3
0.6461	Remote Similarity	NPD2821	Approved
0.646	Remote Similarity	NPD2674	Phase 3
0.646	Remote Similarity	NPD1595	Approved
0.646	Remote Similarity	NPD1594	Phase 3
0.6458	Remote Similarity	NPD2727	Phase 2
0.6455	Remote Similarity	NPD5587	Approved
0.6453	Remote Similarity	NPD4005	Discontinued
0.6453	Remote Similarity	NPD1162	Approved
0.6452	Remote Similarity	NPD5565	Discontinued
0.6432	Remote Similarity	NPD5083	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD5560	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD5238	Clinical (unspecified phase)
0.6424	Remote Similarity	NPD9342	Approved
0.6402	Remote Similarity	NPD696	Discontinued
0.6392	Remote Similarity	NPD2579	Approved
0.6391	Remote Similarity	NPD1305	Clinical (unspecified phase)
0.6387	Remote Similarity	NPD4523	Approved
0.6386	Remote Similarity	NPD5902	Approved
0.6386	Remote Similarity	NPD5903	Approved
0.6384	Remote Similarity	NPD4055	Discovery
0.6369	Remote Similarity	NPD5819	Phase 2
0.6369	Remote Similarity	NPD4659	Approved
0.6369	Remote Similarity	NPD6331	Phase 2
0.6369	Remote Similarity	NPD1921	Clinical (unspecified phase)
0.6369	Remote Similarity	NPD1196	Approved
0.6368	Remote Similarity	NPD3963	Phase 1
0.6368	Remote Similarity	NPD4740	Approved
0.6359	Remote Similarity	NPD6496	Clinical (unspecified phase)
0.6358	Remote Similarity	NPD840	Approved
0.6358	Remote Similarity	NPD6407	Approved
0.6358	Remote Similarity	NPD6405	Approved
0.6358	Remote Similarity	NPD839	Approved
0.6353	Remote Similarity	NPD1543	Discontinued
0.6349	Remote Similarity	NPD3342	Phase 2
0.6348	Remote Similarity	NPD1615	Approved
0.6347	Remote Similarity	NPD9277	Approved
0.6347	Remote Similarity	NPD75	Approved
0.6344	Remote Similarity	NPD7546	Discontinued
0.634	Remote Similarity	NPD313	Approved
0.634	Remote Similarity	NPD6874	Approved
0.634	Remote Similarity	NPD254	Approved
0.6339	Remote Similarity	NPD5521	Clinical (unspecified phase)
0.6333	Remote Similarity	NPD4724	Clinical (unspecified phase)
0.6331	Remote Similarity	NPD302	Approved
0.6324	Remote Similarity	NPD3949	Clinical (unspecified phase)
0.6324	Remote Similarity	NPD4204	Approved
0.6324	Remote Similarity	NPD4203	Approved
0.6321	Remote Similarity	NPD6034	Phase 2
0.6319	Remote Similarity	NPD2238	Phase 2
0.6316	Remote Similarity	NPD5881	Clinical (unspecified phase)
0.6313	Remote Similarity	NPD1413	Approved
0.6313	Remote Similarity	NPD1411	Approved
0.6313	Remote Similarity	NPD3251	Approved
0.6313	Remote Similarity	NPD1414	Approved
0.6312	Remote Similarity	NPD4895	Clinical (unspecified phase)
0.631	Remote Similarity	NPD1195	Approved
0.6304	Remote Similarity	NPD5900	Clinical (unspecified phase)
0.6302	Remote Similarity	NPD4771	Phase 2
0.6301	Remote Similarity	NPD2883	Discontinued
0.6296	Remote Similarity	NPD1898	Discontinued
0.6296	Remote Similarity	NPD3144	Approved
0.6296	Remote Similarity	NPD3145	Approved
0.6292	Remote Similarity	NPD955	Approved
0.6291	Remote Similarity	NPD2229	Approved
0.6291	Remote Similarity	NPD2228	Approved
0.6291	Remote Similarity	NPD2234	Approved
0.629	Remote Similarity	NPD1381	Clinical (unspecified phase)
0.6287	Remote Similarity	NPD9275	Approved
0.6287	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.6287	Remote Similarity	NPD7083	Clinical (unspecified phase)
0.6287	Remote Similarity	NPD9274	Approved
0.6287	Remote Similarity	NPD9278	Suspended
0.6287	Remote Similarity	NPD9276	Approved
0.6286	Remote Similarity	NPD2672	Discontinued
0.6284	Remote Similarity	NPD4354	Approved
0.628	Remote Similarity	NPD2791	Discontinued
0.628	Remote Similarity	NPD654	Phase 3
0.6279	Remote Similarity	NPD1159	Approved
0.6272	Remote Similarity	NPD7066	Clinical (unspecified phase)
0.6272	Remote Similarity	NPD3400	Discontinued
0.6272	Remote Similarity	NPD6658	Clinical (unspecified phase)
0.627	Remote Similarity	NPD2167	Clinical (unspecified phase)
0.627	Remote Similarity	NPD2168	Clinical (unspecified phase)
0.6257	Remote Similarity	NPD5895	Clinical (unspecified phase)
0.6256	Remote Similarity	NPD2176	Approved
0.6256	Remote Similarity	NPD5547	Clinical (unspecified phase)
0.6256	Remote Similarity	NPD1768	Approved
0.6256	Remote Similarity	NPD2175	Phase 3
0.6256	Remote Similarity	NPD2177	Approved
0.625	Remote Similarity	NPD7451	Discontinued
0.6243	Remote Similarity	NPD3119	Phase 1
0.6243	Remote Similarity	NPD6793	Clinical (unspecified phase)
0.6243	Remote Similarity	NPD3120	Approved
0.6242	Remote Similarity	NPD2568	Approved
0.6242	Remote Similarity	NPD471	Approved
0.6237	Remote Similarity	NPD2941	Discontinued
0.6237	Remote Similarity	NPD4979	Clinical (unspecified phase)
0.6235	Remote Similarity	NPD7274	Clinical (unspecified phase)
0.6235	Remote Similarity	NPD5595	Clinical (unspecified phase)
0.623	Remote Similarity	NPD5938	Phase 3
0.6229	Remote Similarity	NPD4678	Approved
0.6229	Remote Similarity	NPD4675	Approved
0.6228	Remote Similarity	NPD1632	Clinical (unspecified phase)
0.6223	Remote Similarity	NPD6344	Clinical (unspecified phase)
0.6221	Remote Similarity	NPD4123	Phase 3
0.6215	Remote Similarity	NPD6738	Phase 2
0.6215	Remote Similarity	NPD6737	Phase 2
0.6213	Remote Similarity	NPD5177	Phase 3
0.6213	Remote Similarity	NPD6301	Phase 2
0.6213	Remote Similarity	NPD4430	Phase 2
0.6209	Remote Similarity	NPD3975	Discontinued
0.6205	Remote Similarity	NPD6636	Phase 3
0.6203	Remote Similarity	NPD2561	Approved
0.6203	Remote Similarity	NPD522	Approved
0.6203	Remote Similarity	NPD2562	Approved
0.6203	Remote Similarity	NPD2166	Phase 3
0.6203	Remote Similarity	NPD2337	Clinical (unspecified phase)

Structure

NPC184161 OpenBabel07101718192D 21 23 0 0 1 0 0 0 0 0999 V2000 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2321 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2321 -1.8660 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 -3.2321 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2321 -1.8660 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 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -1.0000 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 -0.8660 -2.5000 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 -1.7321 -0.0000 0.0000 C 0 0 2 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 -1.0000 0.0000 C 0 0 2 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 -1.7321 -3.0000 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 -2.2321 -1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 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 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 6 0 0 0 14 21 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	57381070
ChEMBL	CHEMBL2024582
ZINC

Physicochemical Properties

Molecular Weight:	285.10
ALogP:	-1.496
MLogP:	2.67
XLogP:	2.96
# Rotatable Bonds:	6
Polar Surface Area:	82.28
# H-Bond Aceptor:	4
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	21

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