NPASS Natural Product

Natural Product: NPC117899

Natural Product ID:	NPC117899
Common Name:	Jaspic Acid
IUPAC Name:	3-[[(1S,4aS,5R,8aS)-2,5,8a-trimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoic acid
Synonyms:	(-)-Jaspic Acid; Jaspic Acid
Molecular Formula:	C27H38O3
Standard InCHIKey:	IIMZFSAVKIVVHG-DAANFHMWSA-N
Standard InCHI:	InChI=1S/C27H38O3/c1-18(2)8-6-13-26(4)14-7-15-27(5)22(19(3)9-12-24(26)27)17-21-16-20(25(29)30)10-11-23(21)28/h8-11,16,22,24,28H,6-7,12-15,17H2,1-5H3,(H,29,30)/t22-,24-,26-,27+/m0/s1
Canonical SMILES:	CC(=CCC[C@@]1(C)CCC[C@]2([C@H]1CC=C([C@@H]2Cc1cc(ccc1O)C(=O)O)C)C)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
NPO32440	cacospongia sp.	Species	Thorectidae	Eukaryota				PMID[17346077]

Biological Activity

Activity Type	# Activity
IC50	9
MIC	3
Others	3

Activity Type	# Activity
Individual Protein	6
Organism	3
Others	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Ratio IC50	=	0.09		PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	=	600	nM	18298075
NPT2	Others	Unspecified		Ratio IC50	=	0.5		Open TG-GATES in vivo data: Biochemistry
NPT792	Individual Protein	Arachidonate 15-lipoxygenase	Homo sapiens	IC50	=	1400	nM	25259627
NPT570	Individual Protein	Arachidonate 5-lipoxygenase	Homo sapiens	IC50	=	14000	nM	9644059
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	2.5	ug/ml	11908990
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	400	ug/ml	22981331
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	>	400	ug/ml	PubChem BioAssay data set
NPT1119	Individual Protein	Arachidonate 12-lipoxygenase	Homo sapiens	IC50	=	7600	nM	18841906
NPT2	Others	Unspecified		IC50	=	300	nM	26327273
NPT257	Individual Protein	Arachidonate 15-lipoxygenase	Oryctolagus cuniculus	IC50	=	1400	nM	24950030
NPT2	Others	Unspecified		IC50	=	700	nM	PubChem BioAssay data set
NPT792	Individual Protein	Arachidonate 15-lipoxygenase	Homo sapiens	IC50	=	4700	nM	10.1271/bbb1961.55.3143
NPT1119	Individual Protein	Arachidonate 12-lipoxygenase	Homo sapiens	IC50	=	7900	nM	18345641
NPT2	Others	Unspecified		Ratio IC50	=	5		17512094

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 NPC117899 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	213
0.1-0.2	1103
0.2-0.3	1574
0.3-0.4	3831
0.4-0.5	7512
0.5-0.6	6026
0.6-0.7	7083
0.7-0.8	3235
0.8-0.85	261
0.85-0.9	39
0.9-0.95	8
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9918	High Similarity	NPC193203
0.9839	High Similarity	NPC18798
0.9756	High Similarity	NPC229894
0.9508	High Similarity	NPC174991
0.9453	High Similarity	NPC477594
0.938	High Similarity	NPC477596
0.9237	High Similarity	NPC477592
0.9167	High Similarity	NPC477593
0.9055	High Similarity	NPC72667
0.9016	High Similarity	NPC273282
0.9016	High Similarity	NPC474890
0.9016	High Similarity	NPC161943
0.8976	High Similarity	NPC254492
0.8963	High Similarity	NPC477595
0.8915	High Similarity	NPC171460
0.8906	High Similarity	NPC176130
0.8906	High Similarity	NPC69424
0.8906	High Similarity	NPC84672
0.8906	High Similarity	NPC78364
0.8852	High Similarity	NPC83718
0.8837	High Similarity	NPC96024
0.8819	High Similarity	NPC199273
0.8769	High Similarity	NPC276238
0.8705	High Similarity	NPC258856
0.8702	High Similarity	NPC108129
0.8692	High Similarity	NPC3009
0.8661	High Similarity	NPC282577
0.8651	High Similarity	NPC241001
0.8636	High Similarity	NPC471851
0.8626	High Similarity	NPC303910
0.8594	High Similarity	NPC275145
0.8583	High Similarity	NPC154696
0.8583	High Similarity	NPC249340
0.8583	High Similarity	NPC162935
0.8582	High Similarity	NPC475088
0.8571	High Similarity	NPC175738
0.8571	High Similarity	NPC75295
0.8561	High Similarity	NPC271451
0.8538	High Similarity	NPC473751
0.8529	High Similarity	NPC53001
0.8519	High Similarity	NPC290803
0.8516	High Similarity	NPC121168
0.8516	High Similarity	NPC67300
0.8516	High Similarity	NPC475192
0.8507	High Similarity	NPC49742
0.8507	High Similarity	NPC477139
0.8507	High Similarity	NPC78307
0.8507	High Similarity	NPC138472
0.8504	High Similarity	NPC32322
0.8504	High Similarity	NPC164852
0.8504	High Similarity	NPC259703
0.8492	Intermediate Similarity	NPC42657
0.8478	Intermediate Similarity	NPC172311
0.8468	Intermediate Similarity	NPC322197
0.8467	Intermediate Similarity	NPC87723
0.8467	Intermediate Similarity	NPC230811
0.8462	Intermediate Similarity	NPC123506
0.8462	Intermediate Similarity	NPC137416
0.8456	Intermediate Similarity	NPC118919
0.8455	Intermediate Similarity	NPC242136
0.8451	Intermediate Similarity	NPC477483
0.8451	Intermediate Similarity	NPC325032
0.8444	Intermediate Similarity	NPC194970
0.8444	Intermediate Similarity	NPC202225
0.844	Intermediate Similarity	NPC208293
0.8403	Intermediate Similarity	NPC140133
0.8397	Intermediate Similarity	NPC71610
0.8385	Intermediate Similarity	NPC184219
0.8382	Intermediate Similarity	NPC249272
0.837	Intermediate Similarity	NPC111845
0.837	Intermediate Similarity	NPC18982
0.837	Intermediate Similarity	NPC475457
0.837	Intermediate Similarity	NPC475627
0.837	Intermediate Similarity	NPC180261
0.837	Intermediate Similarity	NPC37299
0.837	Intermediate Similarity	NPC475346
0.8359	Intermediate Similarity	NPC216216
0.8358	Intermediate Similarity	NPC476847
0.8357	Intermediate Similarity	NPC184935
0.8357	Intermediate Similarity	NPC477209
0.8346	Intermediate Similarity	NPC25736
0.8333	Intermediate Similarity	NPC35160
0.8333	Intermediate Similarity	NPC473622
0.8333	Intermediate Similarity	NPC267469
0.8333	Intermediate Similarity	NPC162569
0.8333	Intermediate Similarity	NPC87630
0.8333	Intermediate Similarity	NPC116292
0.8333	Intermediate Similarity	NPC174087
0.8333	Intermediate Similarity	NPC327962
0.8333	Intermediate Similarity	NPC179128
0.8322	Intermediate Similarity	NPC5568
0.8321	Intermediate Similarity	NPC137750
0.8321	Intermediate Similarity	NPC7464
0.8309	Intermediate Similarity	NPC270899
0.8309	Intermediate Similarity	NPC12070
0.8309	Intermediate Similarity	NPC293454
0.8298	Intermediate Similarity	NPC100242
0.8295	Intermediate Similarity	NPC295034
0.8284	Intermediate Similarity	NPC17840
0.8284	Intermediate Similarity	NPC247477
0.8281	Intermediate Similarity	NPC478121
0.8276	Intermediate Similarity	NPC37642
0.8271	Intermediate Similarity	NPC473744
0.8271	Intermediate Similarity	NPC473017
0.8264	Intermediate Similarity	NPC17600
0.8264	Intermediate Similarity	NPC279442
0.8261	Intermediate Similarity	NPC475957
0.8261	Intermediate Similarity	NPC36868
0.8261	Intermediate Similarity	NPC277559
0.8258	Intermediate Similarity	NPC62952
0.8258	Intermediate Similarity	NPC3224
0.8258	Intermediate Similarity	NPC204579
0.8258	Intermediate Similarity	NPC15837
0.8248	Intermediate Similarity	NPC153088
0.8248	Intermediate Similarity	NPC283088
0.8248	Intermediate Similarity	NPC173569
0.8248	Intermediate Similarity	NPC477874
0.8239	Intermediate Similarity	NPC260152
0.8235	Intermediate Similarity	NPC114183
0.8235	Intermediate Similarity	NPC4170
0.8231	Intermediate Similarity	NPC176208
0.8222	Intermediate Similarity	NPC41847
0.8219	Intermediate Similarity	NPC124842
0.8214	Intermediate Similarity	NPC169452
0.8214	Intermediate Similarity	NPC181560
0.8214	Intermediate Similarity	NPC168471
0.8214	Intermediate Similarity	NPC471853
0.8214	Intermediate Similarity	NPC315578
0.8214	Intermediate Similarity	NPC470986
0.8209	Intermediate Similarity	NPC99731
0.8209	Intermediate Similarity	NPC474998
0.8209	Intermediate Similarity	NPC131684
0.8207	Intermediate Similarity	NPC52931
0.8207	Intermediate Similarity	NPC142654
0.8207	Intermediate Similarity	NPC247219
0.8203	Intermediate Similarity	NPC473767
0.8201	Intermediate Similarity	NPC289358
0.8201	Intermediate Similarity	NPC477849
0.8201	Intermediate Similarity	NPC28592
0.8201	Intermediate Similarity	NPC245760
0.8201	Intermediate Similarity	NPC23667
0.8201	Intermediate Similarity	NPC4214
0.8201	Intermediate Similarity	NPC473479
0.8201	Intermediate Similarity	NPC42384
0.8201	Intermediate Similarity	NPC149773
0.8201	Intermediate Similarity	NPC469857
0.8201	Intermediate Similarity	NPC473779
0.8201	Intermediate Similarity	NPC91887
0.8201	Intermediate Similarity	NPC50615
0.8201	Intermediate Similarity	NPC51531
0.8201	Intermediate Similarity	NPC114333
0.8201	Intermediate Similarity	NPC297797
0.8201	Intermediate Similarity	NPC5014
0.8201	Intermediate Similarity	NPC157284
0.8201	Intermediate Similarity	NPC165191
0.8201	Intermediate Similarity	NPC46242
0.8197	Intermediate Similarity	NPC470039
0.8195	Intermediate Similarity	NPC169250
0.8195	Intermediate Similarity	NPC98254
0.8195	Intermediate Similarity	NPC162612
0.8195	Intermediate Similarity	NPC100067
0.8195	Intermediate Similarity	NPC105157
0.8195	Intermediate Similarity	NPC190043
0.8195	Intermediate Similarity	NPC72158
0.8195	Intermediate Similarity	NPC103356
0.8195	Intermediate Similarity	NPC209959
0.8195	Intermediate Similarity	NPC116513
0.8195	Intermediate Similarity	NPC30501
0.8195	Intermediate Similarity	NPC23126
0.8195	Intermediate Similarity	NPC266689
0.8189	Intermediate Similarity	NPC160199
0.8188	Intermediate Similarity	NPC249817
0.8188	Intermediate Similarity	NPC191976
0.8188	Intermediate Similarity	NPC471670
0.8188	Intermediate Similarity	NPC472308
0.8182	Intermediate Similarity	NPC87985
0.8182	Intermediate Similarity	NPC97188
0.8175	Intermediate Similarity	NPC213122
0.8175	Intermediate Similarity	NPC282780
0.8175	Intermediate Similarity	NPC50924
0.8175	Intermediate Similarity	NPC166480
0.8168	Intermediate Similarity	NPC273683
0.8162	Intermediate Similarity	NPC302844
0.8162	Intermediate Similarity	NPC58685
0.8162	Intermediate Similarity	NPC165612
0.8154	Intermediate Similarity	NPC253627
0.8154	Intermediate Similarity	NPC269923
0.8154	Intermediate Similarity	NPC167323
0.8154	Intermediate Similarity	NPC120545
0.8148	Intermediate Similarity	NPC259942
0.8143	Intermediate Similarity	NPC242994
0.8143	Intermediate Similarity	NPC26924
0.8143	Intermediate Similarity	NPC294330
0.8143	Intermediate Similarity	NPC138099
0.8134	Intermediate Similarity	NPC221777
0.8134	Intermediate Similarity	NPC21305
0.813	Intermediate Similarity	NPC95172
0.8129	Intermediate Similarity	NPC49911
0.8129	Intermediate Similarity	NPC22676
0.8129	Intermediate Similarity	NPC216940

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC117899 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	247
0.1-0.2	911
0.2-0.3	1122
0.3-0.4	2291
0.4-0.5	2411
0.5-0.6	1446
0.6-0.7	599
0.7-0.8	121
0.8-0.85	13
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8346	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.8156	Intermediate Similarity	NPD7003	Approved
0.814	Intermediate Similarity	NPD2932	Approved
0.8129	Intermediate Similarity	NPD5405	Approved
0.8129	Intermediate Similarity	NPD5404	Approved
0.8129	Intermediate Similarity	NPD5408	Approved
0.8129	Intermediate Similarity	NPD5406	Approved
0.8115	Intermediate Similarity	NPD9265	Clinical (unspecified phase)
0.8095	Intermediate Similarity	NPD5951	Approved
0.8049	Intermediate Similarity	NPD6831	Clinical (unspecified phase)
0.8045	Intermediate Similarity	NPD1164	Approved
0.8015	Intermediate Similarity	NPD1201	Approved
0.8	Intermediate Similarity	NPD3019	Approved
0.7959	Intermediate Similarity	NPD7458	Discontinued
0.7929	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.791	Intermediate Similarity	NPD1470	Approved
0.7883	Intermediate Similarity	NPD3764	Approved
0.7863	Intermediate Similarity	NPD7163	Clinical (unspecified phase)
0.7846	Intermediate Similarity	NPD9545	Approved
0.7832	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7826	Intermediate Similarity	NPD6663	Approved
0.7794	Intermediate Similarity	NPD5736	Approved
0.7778	Intermediate Similarity	NPD4628	Phase 3
0.7778	Intermediate Similarity	NPD8166	Discontinued
0.7676	Intermediate Similarity	NPD2799	Discontinued
0.7655	Intermediate Similarity	NPD3750	Approved
0.7655	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7622	Intermediate Similarity	NPD2935	Discontinued
0.7619	Intermediate Similarity	NPD7390	Discontinued
0.7557	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7556	Intermediate Similarity	NPD3972	Approved
0.7516	Intermediate Similarity	NPD7819	Suspended
0.75	Intermediate Similarity	NPD1929	Approved
0.75	Intermediate Similarity	NPD1930	Approved
0.75	Intermediate Similarity	NPD1931	Clinical (unspecified phase)
0.748	Intermediate Similarity	NPD9266	Approved
0.748	Intermediate Similarity	NPD74	Approved
0.7464	Intermediate Similarity	NPD2798	Approved
0.7445	Intermediate Similarity	NPD1283	Approved
0.7424	Intermediate Similarity	NPD9493	Approved
0.7413	Intermediate Similarity	NPD1607	Approved
0.7407	Intermediate Similarity	NPD3026	Approved
0.7407	Intermediate Similarity	NPD3023	Approved
0.7402	Intermediate Similarity	NPD9263	Approved
0.7402	Intermediate Similarity	NPD9267	Approved
0.7402	Intermediate Similarity	NPD9264	Approved
0.74	Intermediate Similarity	NPD6273	Approved
0.7398	Intermediate Similarity	NPD3020	Approved
0.7397	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD1240	Approved
0.7394	Intermediate Similarity	NPD943	Approved
0.7391	Intermediate Similarity	NPD2797	Approved
0.7388	Intermediate Similarity	NPD3024	Approved
0.7388	Intermediate Similarity	NPD3025	Approved
0.7379	Intermediate Similarity	NPD6100	Approved
0.7379	Intermediate Similarity	NPD6099	Approved
0.7375	Intermediate Similarity	NPD7473	Discontinued
0.7372	Intermediate Similarity	NPD7075	Discontinued
0.7368	Intermediate Similarity	NPD3226	Approved
0.7355	Intermediate Similarity	NPD8438	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD4626	Approved
0.7333	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD2346	Discontinued
0.7315	Intermediate Similarity	NPD3300	Phase 2
0.731	Intermediate Similarity	NPD3748	Approved
0.731	Intermediate Similarity	NPD1510	Phase 2
0.7308	Intermediate Similarity	NPD7768	Phase 2
0.7305	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD7008	Discontinued
0.7299	Intermediate Similarity	NPD1608	Approved
0.7296	Intermediate Similarity	NPD6232	Discontinued
0.7295	Intermediate Similarity	NPD1809	Phase 2
0.7292	Intermediate Similarity	NPD6651	Approved
0.729	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD7411	Suspended
0.7258	Intermediate Similarity	NPD2066	Phase 3
0.7254	Intermediate Similarity	NPD2313	Discontinued
0.7254	Intermediate Similarity	NPD3268	Approved
0.7252	Intermediate Similarity	NPD7635	Approved
0.7244	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD1281	Approved
0.7219	Intermediate Similarity	NPD2533	Approved
0.7219	Intermediate Similarity	NPD2532	Approved
0.7219	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD2534	Approved
0.7213	Intermediate Similarity	NPD1432	Clinical (unspecified phase)
0.7211	Intermediate Similarity	NPD2344	Approved
0.7208	Intermediate Similarity	NPD6599	Discontinued
0.7206	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.7203	Intermediate Similarity	NPD8032	Phase 2
0.72	Intermediate Similarity	NPD7236	Approved
0.7192	Intermediate Similarity	NPD4308	Phase 3
0.7192	Intermediate Similarity	NPD3299	Clinical (unspecified phase)
0.7185	Intermediate Similarity	NPD3091	Approved
0.7174	Intermediate Similarity	NPD9269	Phase 2
0.7154	Intermediate Similarity	NPD4750	Phase 3
0.7154	Intermediate Similarity	NPD2859	Approved
0.7154	Intermediate Similarity	NPD2860	Approved
0.7143	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7132	Intermediate Similarity	NPD9268	Approved
0.7131	Intermediate Similarity	NPD845	Approved
0.7114	Intermediate Similarity	NPD2800	Approved
0.7105	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD3092	Approved
0.7099	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD4380	Phase 2
0.7095	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7092	Intermediate Similarity	NPD6007	Clinical (unspecified phase)
0.7087	Intermediate Similarity	NPD9261	Approved
0.708	Intermediate Similarity	NPD17	Approved
0.708	Intermediate Similarity	NPD4059	Approved
0.7075	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD2934	Approved
0.7073	Intermediate Similarity	NPD2933	Approved
0.7073	Intermediate Similarity	NPD5844	Phase 1
0.7071	Intermediate Similarity	NPD1876	Approved
0.705	Intermediate Similarity	NPD4878	Approved
0.7047	Intermediate Similarity	NPD1549	Phase 2
0.7044	Intermediate Similarity	NPD3749	Approved
0.7027	Intermediate Similarity	NPD4476	Approved
0.7027	Intermediate Similarity	NPD2796	Approved
0.7027	Intermediate Similarity	NPD4477	Approved
0.7021	Intermediate Similarity	NPD1203	Approved
0.702	Intermediate Similarity	NPD2309	Approved
0.7015	Intermediate Similarity	NPD2629	Approved
0.7015	Intermediate Similarity	NPD9281	Approved
0.7008	Intermediate Similarity	NPD846	Approved
0.7008	Intermediate Similarity	NPD940	Approved
0.7007	Intermediate Similarity	NPD5691	Approved
0.7006	Intermediate Similarity	NPD6801	Discontinued
0.7	Intermediate Similarity	NPD1755	Approved
0.7	Intermediate Similarity	NPD2342	Discontinued
0.6986	Remote Similarity	NPD230	Phase 1
0.6986	Remote Similarity	NPD6355	Discontinued
0.6985	Remote Similarity	NPD7610	Discontinued
0.698	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.698	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.697	Remote Similarity	NPD6020	Phase 2
0.6968	Remote Similarity	NPD7239	Suspended
0.6963	Remote Similarity	NPD256	Approved
0.6963	Remote Similarity	NPD255	Approved
0.6962	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.696	Remote Similarity	NPD288	Approved
0.696	Remote Similarity	NPD3495	Discontinued
0.6954	Remote Similarity	NPD3400	Discontinued
0.6941	Remote Similarity	NPD8150	Discontinued
0.6929	Remote Similarity	NPD289	Clinical (unspecified phase)
0.6929	Remote Similarity	NPD9717	Approved
0.6928	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD6799	Approved
0.6923	Remote Similarity	NPD4208	Discontinued
0.6918	Remote Similarity	NPD2979	Phase 3
0.6918	Remote Similarity	NPD4307	Phase 2
0.6918	Remote Similarity	NPD4060	Phase 1
0.6917	Remote Similarity	NPD6124	Clinical (unspecified phase)
0.6917	Remote Similarity	NPD1609	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD8127	Discontinued
0.6913	Remote Similarity	NPD1551	Phase 2
0.6911	Remote Similarity	NPD1088	Approved
0.6909	Remote Similarity	NPD7177	Discontinued
0.6908	Remote Similarity	NPD7910	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD3266	Approved
0.6901	Remote Similarity	NPD3267	Approved
0.6901	Remote Similarity	NPD3094	Phase 2
0.6899	Remote Similarity	NPD5909	Discontinued
0.6894	Remote Similarity	NPD3021	Approved
0.6894	Remote Similarity	NPD3022	Approved
0.6887	Remote Similarity	NPD1243	Approved
0.6885	Remote Similarity	NPD9256	Approved
0.6885	Remote Similarity	NPD9258	Approved
0.6884	Remote Similarity	NPD1651	Approved
0.688	Remote Similarity	NPD844	Approved
0.6875	Remote Similarity	NPD1932	Approved
0.6875	Remote Similarity	NPD6832	Phase 2
0.6875	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.686	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6855	Remote Similarity	NPD5122	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD8434	Phase 2
0.6842	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD1778	Approved
0.6835	Remote Similarity	NPD3095	Discontinued
0.6835	Remote Similarity	NPD4589	Approved
0.6828	Remote Similarity	NPD7095	Approved
0.6818	Remote Similarity	NPD2329	Discontinued
0.6815	Remote Similarity	NPD7159	Clinical (unspecified phase)
0.6813	Remote Similarity	NPD4288	Approved
0.6812	Remote Similarity	NPD7009	Phase 2
0.681	Remote Similarity	NPD6959	Discontinued
0.6803	Remote Similarity	NPD4140	Approved
0.68	Remote Similarity	NPD688	Clinical (unspecified phase)
0.6797	Remote Similarity	NPD6190	Approved
0.6788	Remote Similarity	NPD7325	Clinical (unspecified phase)
0.6781	Remote Similarity	NPD6798	Discontinued
0.6769	Remote Similarity	NPD1237	Approved
0.6761	Remote Similarity	NPD3600	Clinical (unspecified phase)
0.6759	Remote Similarity	NPD4207	Discontinued
0.675	Remote Similarity	NPD1465	Phase 2

Structure

NPC117899 OpenBabel07101719512D 30 32 0 0 1 0 0 0 0 0999 V2000 -4.8193 1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0440 0.6378 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 -1.6015 0.9914 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 -3.4051 0.4483 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 -4.3710 0.1895 0.0000 C 0 0 0 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 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 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 -2.6980 -0.2588 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 -0.0000 -1.0000 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0781 0.8966 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 3.4641 2.0000 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 1 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 -0.8660 0.5000 0.0000 C 0 0 1 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 -1.7321 0.0000 0.0000 C 0 0 2 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 3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 18 2 0 0 0 0 9 12 1 0 0 0 0 9 19 2 0 0 0 0 10 11 2 0 0 0 0 10 20 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 26 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 19 22 1 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 22 27 1 6 0 0 0 23 28 1 0 0 0 0 24 26 1 6 0 0 0 24 27 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 4 1 1 0 0 0 27 5 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	10179787
ChEMBL	CHEMBL180947
ZINC

Physicochemical Properties

Molecular Weight:	410.28
ALogP:	2.5913
MLogP:	4.1
XLogP:	9.198
# Rotatable Bonds:	13
Polar Surface Area:	57.53
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	30

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