NPASS Natural Product

Natural Product: NPC120395

Natural Product ID:	NPC120395
Common Name:	Laxiflorin Q
IUPAC Name:
Synonyms:	Laxiflorin Q
Molecular Formula:	C18H24O6
Standard InCHIKey:	XLWLLHXGWCWQSW-BUFZCUASSA-N
Standard InCHI:	InChI=1S/C18H24O6/c1-17(2)12-6-11(19)18(7-24-12)10-4-3-8(16(22)23)5-9(10)13(20)14(21)15(17)18/h8-10,12,14-15,21H,3-7H2,1-2H3,(H,22,23)/t8-,9-,10-,12-,14-,15-,18-/m1/s1
Canonical SMILES:	O=C1[C@@H]2C[C@@H](CC[C@H]2[C@]23[C@H]([C@@H]1O)C(C)(C)[C@H](OC2)CC3=O)C(=O)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
NPO1927	Isodon eriocalyx	Species	Lamiaceae	Eukaryota				PMID[22624550]

Biological Activity

Activity Type	# Activity
IC50	10

Activity Type	# Activity
Cell Line	10

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT81	Cell Line	A549	Homo sapiens	IC50	>	39810.72	nM	PubChem BioAssay data set
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	39810.72	nM	PubChem BioAssay data set
NPT660	Cell Line	SW480	Homo sapiens	IC50	>	39810.72	nM	26073007
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	40000	nM	22365754
NPT660	Cell Line	SW480	Homo sapiens	IC50	>	40000	nM	Open TG-GATES in vivo data: Biochemistry
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	39810.72	nM	8254344
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	40000	nM	7538590
NPT81	Cell Line	A549	Homo sapiens	IC50	>	40000	nM	20000782
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	>	40000	nM	15217273
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	>	39810.72	nM	19216517

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 NPC120395 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	233
0.1-0.2	1846
0.2-0.3	5370
0.3-0.4	10218
0.4-0.5	5731
0.5-0.6	4232
0.6-0.7	2657
0.7-0.8	561
0.8-0.85	31
0.85-0.9	6
0.9-0.95	3
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9512	High Similarity	NPC248216
0.9286	High Similarity	NPC236459
0.9195	High Similarity	NPC309127
0.9195	High Similarity	NPC247877
0.8837	High Similarity	NPC90676
0.8721	High Similarity	NPC470920
0.8588	High Similarity	NPC237938
0.8588	High Similarity	NPC219535
0.8523	High Similarity	NPC471459
0.8523	High Similarity	NPC67653
0.8488	Intermediate Similarity	NPC62572
0.8409	Intermediate Similarity	NPC131104
0.8409	Intermediate Similarity	NPC473319
0.8409	Intermediate Similarity	NPC3032
0.8391	Intermediate Similarity	NPC83242
0.837	Intermediate Similarity	NPC223169
0.837	Intermediate Similarity	NPC165616
0.8261	Intermediate Similarity	NPC287354
0.8261	Intermediate Similarity	NPC62407
0.8242	Intermediate Similarity	NPC472147
0.8242	Intermediate Similarity	NPC472148
0.8222	Intermediate Similarity	NPC88337
0.8222	Intermediate Similarity	NPC475211
0.8191	Intermediate Similarity	NPC109059
0.8191	Intermediate Similarity	NPC288
0.814	Intermediate Similarity	NPC289486
0.814	Intermediate Similarity	NPC61107
0.814	Intermediate Similarity	NPC30583
0.8111	Intermediate Similarity	NPC200580
0.8111	Intermediate Similarity	NPC477443
0.8111	Intermediate Similarity	NPC477440
0.8095	Intermediate Similarity	NPC472608
0.8095	Intermediate Similarity	NPC26029
0.8068	Intermediate Similarity	NPC477205
0.8043	Intermediate Similarity	NPC476189
0.8022	Intermediate Similarity	NPC477433
0.8022	Intermediate Similarity	NPC477442
0.8022	Intermediate Similarity	NPC477444
0.8	Intermediate Similarity	NPC472310
0.8	Intermediate Similarity	NPC275243
0.8	Intermediate Similarity	NPC320144
0.7955	Intermediate Similarity	NPC473299
0.7955	Intermediate Similarity	NPC473336
0.7955	Intermediate Similarity	NPC25037
0.7955	Intermediate Similarity	NPC9060
0.7955	Intermediate Similarity	NPC34984
0.7955	Intermediate Similarity	NPC471044
0.7955	Intermediate Similarity	NPC477434
0.7955	Intermediate Similarity	NPC475689
0.7955	Intermediate Similarity	NPC181871
0.7952	Intermediate Similarity	NPC179858
0.7895	Intermediate Similarity	NPC74466
0.7895	Intermediate Similarity	NPC470632
0.7882	Intermediate Similarity	NPC243594
0.7882	Intermediate Similarity	NPC185465
0.7882	Intermediate Similarity	NPC31031
0.7865	Intermediate Similarity	NPC473350
0.7865	Intermediate Similarity	NPC474572
0.7857	Intermediate Similarity	NPC266
0.7857	Intermediate Similarity	NPC474020
0.7857	Intermediate Similarity	NPC471046
0.7849	Intermediate Similarity	NPC474379
0.7841	Intermediate Similarity	NPC472847
0.7831	Intermediate Similarity	NPC317212
0.7831	Intermediate Similarity	NPC133922
0.7826	Intermediate Similarity	NPC476296
0.7826	Intermediate Similarity	NPC263977
0.7826	Intermediate Similarity	NPC77756
0.7816	Intermediate Similarity	NPC280781
0.7816	Intermediate Similarity	NPC50658
0.7816	Intermediate Similarity	NPC48756
0.7816	Intermediate Similarity	NPC476071
0.7812	Intermediate Similarity	NPC474724
0.7789	Intermediate Similarity	NPC193785
0.7767	Intermediate Similarity	NPC40608
0.7766	Intermediate Similarity	NPC169751
0.7766	Intermediate Similarity	NPC272635
0.7765	Intermediate Similarity	NPC207010
0.7765	Intermediate Similarity	NPC317913
0.7765	Intermediate Similarity	NPC307865
0.7753	Intermediate Similarity	NPC105895
0.7753	Intermediate Similarity	NPC319909
0.7742	Intermediate Similarity	NPC250753
0.7742	Intermediate Similarity	NPC327515
0.7738	Intermediate Similarity	NPC267753
0.7738	Intermediate Similarity	NPC472311
0.7711	Intermediate Similarity	NPC474755
0.7701	Intermediate Similarity	NPC261616
0.7701	Intermediate Similarity	NPC125366
0.7684	Intermediate Similarity	NPC305808
0.7677	Intermediate Similarity	NPC275583
0.7677	Intermediate Similarity	NPC139347
0.7674	Intermediate Similarity	NPC475725
0.7667	Intermediate Similarity	NPC477445
0.7654	Intermediate Similarity	NPC470956
0.7647	Intermediate Similarity	NPC472487
0.7647	Intermediate Similarity	NPC472486
0.7647	Intermediate Similarity	NPC4209
0.7647	Intermediate Similarity	NPC108840
0.764	Intermediate Similarity	NPC327451
0.764	Intermediate Similarity	NPC15091
0.7634	Intermediate Similarity	NPC185529
0.7634	Intermediate Similarity	NPC472146
0.7629	Intermediate Similarity	NPC476294
0.7629	Intermediate Similarity	NPC471038
0.7619	Intermediate Similarity	NPC168511
0.7619	Intermediate Similarity	NPC159325
0.7619	Intermediate Similarity	NPC130011
0.7614	Intermediate Similarity	NPC474870
0.7614	Intermediate Similarity	NPC271572
0.7614	Intermediate Similarity	NPC329490
0.7614	Intermediate Similarity	NPC328639
0.7614	Intermediate Similarity	NPC58631
0.7604	Intermediate Similarity	NPC219353
0.7604	Intermediate Similarity	NPC477264
0.7604	Intermediate Similarity	NPC13949
0.7604	Intermediate Similarity	NPC470387
0.76	Intermediate Similarity	NPC88469
0.76	Intermediate Similarity	NPC474558
0.759	Intermediate Similarity	NPC89310
0.7586	Intermediate Similarity	NPC201276
0.7586	Intermediate Similarity	NPC80891
0.7582	Intermediate Similarity	NPC302111
0.7582	Intermediate Similarity	NPC477441
0.7579	Intermediate Similarity	NPC206878
0.7579	Intermediate Similarity	NPC303863
0.7576	Intermediate Similarity	NPC471254
0.7576	Intermediate Similarity	NPC470172
0.7558	Intermediate Similarity	NPC477918
0.7558	Intermediate Similarity	NPC298168
0.7558	Intermediate Similarity	NPC221420
0.7558	Intermediate Similarity	NPC143133
0.7556	Intermediate Similarity	NPC50438
0.7553	Intermediate Similarity	NPC475878
0.7553	Intermediate Similarity	NPC198054
0.7553	Intermediate Similarity	NPC52756
0.7549	Intermediate Similarity	NPC316930
0.7531	Intermediate Similarity	NPC472984
0.7529	Intermediate Similarity	NPC125767
0.7529	Intermediate Similarity	NPC212733
0.7529	Intermediate Similarity	NPC159789
0.7529	Intermediate Similarity	NPC21220
0.7528	Intermediate Similarity	NPC271163
0.7528	Intermediate Similarity	NPC328007
0.7527	Intermediate Similarity	NPC61688
0.7526	Intermediate Similarity	NPC471241
0.75	Intermediate Similarity	NPC477851
0.75	Intermediate Similarity	NPC216114
0.75	Intermediate Similarity	NPC469791
0.75	Intermediate Similarity	NPC471253
0.75	Intermediate Similarity	NPC477229
0.75	Intermediate Similarity	NPC473406
0.75	Intermediate Similarity	NPC252714
0.75	Intermediate Similarity	NPC470031
0.75	Intermediate Similarity	NPC98639
0.75	Intermediate Similarity	NPC282905
0.75	Intermediate Similarity	NPC109510
0.75	Intermediate Similarity	NPC266431
0.75	Intermediate Similarity	NPC470232
0.75	Intermediate Similarity	NPC469985
0.75	Intermediate Similarity	NPC68426
0.7476	Intermediate Similarity	NPC320475
0.7476	Intermediate Similarity	NPC321661
0.7475	Intermediate Similarity	NPC46848
0.7475	Intermediate Similarity	NPC148279
0.7474	Intermediate Similarity	NPC161035
0.7474	Intermediate Similarity	NPC199543
0.7474	Intermediate Similarity	NPC294263
0.7473	Intermediate Similarity	NPC224345
0.7473	Intermediate Similarity	NPC131350
0.7471	Intermediate Similarity	NPC324700
0.7471	Intermediate Similarity	NPC478084
0.7471	Intermediate Similarity	NPC224802
0.7471	Intermediate Similarity	NPC80089
0.7471	Intermediate Similarity	NPC171426
0.7471	Intermediate Similarity	NPC34046
0.7451	Intermediate Similarity	NPC186054
0.7451	Intermediate Similarity	NPC201908
0.7451	Intermediate Similarity	NPC202524
0.7451	Intermediate Similarity	NPC176949
0.7449	Intermediate Similarity	NPC26270
0.7449	Intermediate Similarity	NPC474793
0.7444	Intermediate Similarity	NPC269684
0.7442	Intermediate Similarity	NPC477932
0.7442	Intermediate Similarity	NPC5767
0.7442	Intermediate Similarity	NPC477933
0.7442	Intermediate Similarity	NPC475742
0.7426	Intermediate Similarity	NPC84928
0.7426	Intermediate Similarity	NPC284865
0.7426	Intermediate Similarity	NPC98603
0.7426	Intermediate Similarity	NPC327093
0.7423	Intermediate Similarity	NPC29410
0.7423	Intermediate Similarity	NPC163685
0.7423	Intermediate Similarity	NPC235109
0.7423	Intermediate Similarity	NPC329910
0.7423	Intermediate Similarity	NPC200054
0.7419	Intermediate Similarity	NPC226491
0.7419	Intermediate Similarity	NPC471221
0.7419	Intermediate Similarity	NPC477614
0.7416	Intermediate Similarity	NPC475743

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC120395 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	304
0.1-0.2	2898
0.2-0.3	3685
0.3-0.4	1424
0.4-0.5	466
0.5-0.6	228
0.6-0.7	136
0.7-0.8	20
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
0.7765	Intermediate Similarity	NPD6116	Phase 1
0.7647	Intermediate Similarity	NPD6117	Approved
0.7529	Intermediate Similarity	NPD3703	Phase 2
0.7471	Intermediate Similarity	NPD6118	Approved
0.7471	Intermediate Similarity	NPD6114	Approved
0.7471	Intermediate Similarity	NPD6697	Approved
0.7471	Intermediate Similarity	NPD6115	Approved
0.7412	Intermediate Similarity	NPD6113	Clinical (unspecified phase)
0.7379	Intermediate Similarity	NPD5345	Clinical (unspecified phase)
0.7349	Intermediate Similarity	NPD3699	Clinical (unspecified phase)
0.7349	Intermediate Similarity	NPD3700	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD8034	Phase 2
0.7188	Intermediate Similarity	NPD8035	Phase 2
0.7176	Intermediate Similarity	NPD4808	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD6081	Approved
0.7176	Intermediate Similarity	NPD4809	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD3702	Approved
0.7059	Intermediate Similarity	NPD4789	Approved
0.7	Intermediate Similarity	NPD7902	Approved
0.7	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD4224	Phase 2
0.6977	Remote Similarity	NPD5777	Approved
0.6941	Remote Similarity	NPD3698	Phase 2
0.6915	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6869	Remote Similarity	NPD7748	Approved
0.686	Remote Similarity	NPD4245	Approved
0.686	Remote Similarity	NPD4244	Approved
0.6857	Remote Similarity	NPD7128	Approved
0.6857	Remote Similarity	NPD6675	Approved
0.6857	Remote Similarity	NPD6402	Approved
0.6857	Remote Similarity	NPD5739	Approved
0.6837	Remote Similarity	NPD7515	Phase 2
0.6822	Remote Similarity	NPD6373	Approved
0.6822	Remote Similarity	NPD6372	Approved
0.6792	Remote Similarity	NPD5697	Approved
0.6792	Remote Similarity	NPD5701	Approved
0.6783	Remote Similarity	NPD8328	Phase 3
0.6729	Remote Similarity	NPD6881	Approved
0.6729	Remote Similarity	NPD6011	Approved
0.6729	Remote Similarity	NPD7320	Approved
0.6729	Remote Similarity	NPD6899	Approved
0.6703	Remote Similarity	NPD3671	Phase 1
0.67	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.67	Remote Similarity	NPD7900	Approved
0.6697	Remote Similarity	NPD6649	Approved
0.6697	Remote Similarity	NPD6650	Approved
0.6667	Remote Similarity	NPD6014	Approved
0.6667	Remote Similarity	NPD6013	Approved
0.6667	Remote Similarity	NPD3171	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6012	Approved
0.6635	Remote Similarity	NPD1700	Approved
0.6628	Remote Similarity	NPD5360	Phase 3
0.6628	Remote Similarity	NPD5361	Clinical (unspecified phase)
0.6609	Remote Similarity	NPD6921	Approved
0.6606	Remote Similarity	NPD7290	Approved
0.6606	Remote Similarity	NPD7102	Approved
0.6606	Remote Similarity	NPD6883	Approved
0.6604	Remote Similarity	NPD8170	Clinical (unspecified phase)
0.66	Remote Similarity	NPD6399	Phase 3
0.6569	Remote Similarity	NPD4697	Phase 3
0.6545	Remote Similarity	NPD6617	Approved
0.6545	Remote Similarity	NPD8130	Phase 1
0.6545	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6545	Remote Similarity	NPD6847	Approved
0.6545	Remote Similarity	NPD6869	Approved
0.6514	Remote Similarity	NPD8132	Clinical (unspecified phase)
0.6505	Remote Similarity	NPD4755	Approved
0.65	Remote Similarity	NPD6411	Approved
0.6486	Remote Similarity	NPD6882	Approved
0.6486	Remote Similarity	NPD8297	Approved
0.6442	Remote Similarity	NPD5696	Approved
0.6429	Remote Similarity	NPD3573	Approved
0.6408	Remote Similarity	NPD5222	Approved
0.6408	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6408	Remote Similarity	NPD5221	Approved
0.6404	Remote Similarity	NPD4758	Discontinued
0.6381	Remote Similarity	NPD5286	Approved
0.6381	Remote Similarity	NPD4700	Approved
0.6381	Remote Similarity	NPD4696	Approved
0.6381	Remote Similarity	NPD5285	Approved
0.6379	Remote Similarity	NPD6319	Approved
0.6346	Remote Similarity	NPD5173	Approved
0.6327	Remote Similarity	NPD3618	Phase 1
0.6321	Remote Similarity	NPD5223	Approved
0.6316	Remote Similarity	NPD1779	Approved
0.6316	Remote Similarity	NPD1780	Approved
0.6316	Remote Similarity	NPD6274	Approved
0.63	Remote Similarity	NPD6101	Approved
0.63	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.63	Remote Similarity	NPD5328	Approved
0.6283	Remote Similarity	NPD4632	Approved
0.6281	Remote Similarity	NPD7736	Approved
0.6262	Remote Similarity	NPD4633	Approved
0.6262	Remote Similarity	NPD5225	Approved
0.6262	Remote Similarity	NPD5224	Approved
0.6262	Remote Similarity	NPD5226	Approved
0.6262	Remote Similarity	NPD5211	Phase 2
0.6261	Remote Similarity	NPD6317	Approved
0.625	Remote Similarity	NPD229	Approved
0.6239	Remote Similarity	NPD6920	Discontinued
0.6211	Remote Similarity	NPD6928	Phase 2
0.6207	Remote Similarity	NPD6314	Approved
0.6207	Remote Similarity	NPD6313	Approved
0.6207	Remote Similarity	NPD6335	Approved
0.6204	Remote Similarity	NPD4754	Approved
0.6204	Remote Similarity	NPD5175	Approved
0.6204	Remote Similarity	NPD5174	Approved
0.619	Remote Similarity	NPD6083	Phase 2
0.619	Remote Similarity	NPD6084	Phase 2
0.6186	Remote Similarity	NPD3669	Approved
0.6186	Remote Similarity	NPD3670	Clinical (unspecified phase)
0.6186	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.618	Remote Similarity	NPD4267	Clinical (unspecified phase)
0.6176	Remote Similarity	NPD6079	Approved
0.6174	Remote Similarity	NPD6868	Approved
0.617	Remote Similarity	NPD5364	Discontinued
0.617	Remote Similarity	NPD4238	Approved
0.617	Remote Similarity	NPD4802	Phase 2
0.6167	Remote Similarity	NPD7492	Approved
0.6161	Remote Similarity	NPD4634	Approved
0.6154	Remote Similarity	NPD7101	Approved
0.6154	Remote Similarity	NPD7100	Approved
0.6147	Remote Similarity	NPD5141	Approved
0.6139	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.6132	Remote Similarity	NPD7638	Approved
0.6121	Remote Similarity	NPD7115	Discovery
0.6121	Remote Similarity	NPD6009	Approved
0.6116	Remote Similarity	NPD6616	Approved
0.6102	Remote Similarity	NPD6059	Approved
0.6102	Remote Similarity	NPD6054	Approved
0.6091	Remote Similarity	NPD6008	Approved
0.6091	Remote Similarity	NPD4767	Approved
0.6091	Remote Similarity	NPD4768	Approved
0.6082	Remote Similarity	NPD3667	Approved
0.6075	Remote Similarity	NPD7640	Approved
0.6075	Remote Similarity	NPD8418	Phase 2
0.6075	Remote Similarity	NPD7639	Approved
0.6066	Remote Similarity	NPD7078	Approved
0.6066	Remote Similarity	NPD8293	Discontinued
0.605	Remote Similarity	NPD6908	Approved
0.605	Remote Similarity	NPD5983	Phase 2
0.605	Remote Similarity	NPD6016	Approved
0.605	Remote Similarity	NPD6909	Approved
0.605	Remote Similarity	NPD6015	Approved
0.6049	Remote Similarity	NPD615	Clinical (unspecified phase)
0.6049	Remote Similarity	NPD3729	Clinical (unspecified phase)
0.604	Remote Similarity	NPD5737	Approved
0.604	Remote Similarity	NPD6672	Approved
0.604	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6	Remote Similarity	NPD5695	Phase 3
0.6	Remote Similarity	NPD4629	Approved
0.6	Remote Similarity	NPD8133	Approved
0.6	Remote Similarity	NPD6370	Approved
0.6	Remote Similarity	NPD5988	Approved
0.6	Remote Similarity	NPD5210	Approved
0.5982	Remote Similarity	NPD5128	Approved
0.5982	Remote Similarity	NPD4730	Approved
0.5982	Remote Similarity	NPD4729	Approved
0.5981	Remote Similarity	NPD4225	Approved
0.5977	Remote Similarity	NPD7909	Approved
0.5968	Remote Similarity	NPD7319	Approved
0.5963	Remote Similarity	NPD7632	Discontinued
0.5962	Remote Similarity	NPD4202	Approved
0.596	Remote Similarity	NPD4786	Approved
0.595	Remote Similarity	NPD7604	Phase 2
0.5943	Remote Similarity	NPD7614	Phase 1
0.5929	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.5909	Remote Similarity	NPD9496	Clinical (unspecified phase)
0.5897	Remote Similarity	NPD6940	Discontinued
0.5877	Remote Similarity	NPD5250	Approved
0.5877	Remote Similarity	NPD5169	Approved
0.5877	Remote Similarity	NPD5134	Clinical (unspecified phase)
0.5877	Remote Similarity	NPD5135	Approved
0.5877	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.5877	Remote Similarity	NPD5247	Approved
0.5877	Remote Similarity	NPD5251	Approved
0.5877	Remote Similarity	NPD5249	Phase 3
0.5877	Remote Similarity	NPD5248	Approved
0.5859	Remote Similarity	NPD4788	Approved
0.5854	Remote Similarity	NPD7507	Approved
0.5854	Remote Similarity	NPD6336	Discontinued
0.5842	Remote Similarity	NPD7334	Approved
0.5842	Remote Similarity	NPD7146	Approved
0.5842	Remote Similarity	NPD7521	Approved
0.5842	Remote Similarity	NPD6409	Approved
0.5842	Remote Similarity	NPD6684	Approved
0.5842	Remote Similarity	NPD5330	Approved
0.5841	Remote Similarity	NPD5168	Approved
0.5833	Remote Similarity	NPD3617	Approved
0.5826	Remote Similarity	NPD5216	Approved
0.5826	Remote Similarity	NPD5127	Approved
0.5826	Remote Similarity	NPD5217	Approved
0.5826	Remote Similarity	NPD5215	Approved
0.5825	Remote Similarity	NPD4753	Phase 2
0.581	Remote Similarity	NPD5779	Approved
0.581	Remote Similarity	NPD5778	Approved
0.58	Remote Similarity	NPD3133	Approved
0.58	Remote Similarity	NPD3665	Phase 1
0.58	Remote Similarity	NPD3666	Approved

Structure

NPC120395 OpenBabel07101718192D 24 27 0 0 1 0 0 0 0 0999 V2000 -1.9909 -0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5254 0.6088 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 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1327 0.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 2 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 -1.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4641 -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 0.0000 0.0000 0.0000 C 0 0 1 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 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9035 1.3252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 6 11 1 0 0 0 0 7 24 1 0 0 0 0 8 16 1 1 0 0 0 9 5 1 1 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 18 1 6 0 0 0 11 18 1 0 0 0 0 11 19 2 0 0 0 0 12 6 1 1 0 0 0 12 17 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 20 2 0 0 0 0 14 15 1 0 0 0 0 14 21 1 1 0 0 0 15 17 1 0 0 0 0 15 18 1 6 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 18 7 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	60154785
ChEMBL	CHEMBL2088264
ZINC

Physicochemical Properties

Molecular Weight:	336.16
ALogP:	-0.8795
MLogP:	2.78
XLogP:	-0.121
# Rotatable Bonds:	5
Polar Surface Area:	100.9
# H-Bond Aceptor:	6
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	24

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