NPASS Natural Product

Natural Product: NPC108129

Natural Product ID:	NPC108129
Common Name:	(+)-(5S,10R)-10,12-Dihydroxy-7-Oxo-20-Norabieta-8,11,13-Triene
IUPAC Name:	(4aR,10aS)-4a,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
Synonyms:
Molecular Formula:	C19H26O3
Standard InCHIKey:	DVAGATJJKFDUDE-HKUYNNGSSA-N
Standard InCHI:	InChI=1S/C19H26O3/c1-11(2)12-8-13-14(9-15(12)20)19(22)7-5-6-18(3,4)17(19)10-16(13)21/h8-9,11,17,20,22H,5-7,10H2,1-4H3/t17-,19-/m0/s1
Canonical SMILES:	O=C1C[C@H]2C(C)(C)CCC[C@@]2(c2c1cc(C(C)C)c(c2)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
NPO30984	Fraxinus sieboldiana	Species	Oleaceae	Eukaryota	Stem bark	Lu Mountain, Jiangxi Province, China	2004-AUG	PMID[20961093]
NPO30984	Fraxinus sieboldiana	Species	Oleaceae	Eukaryota	Stems			PMID[20961093]

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT179	Cell Line	A2780	Homo sapiens	IC50	>	10000	nM	20961093
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	>	10000	nM	20961093
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	>	10000	nM	20961093
NPT547	Cell Line	BGC-823	Homo sapiens	IC50	>	10000	nM	20961093
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	20961093

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 NPC108129 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	241
0.1-0.2	1236
0.2-0.3	1872
0.3-0.4	4619
0.4-0.5	7808
0.5-0.6	5324
0.6-0.7	6563
0.7-0.8	2807
0.8-0.85	319
0.85-0.9	77
0.9-0.95	14
0.95-1	9

Similarity Score	Similarity Level	Natural Product ID
0.9756	High Similarity	NPC84672
0.9756	High Similarity	NPC176130
0.9756	High Similarity	NPC69424
0.9756	High Similarity	NPC78364
0.9685	High Similarity	NPC202225
0.9603	High Similarity	NPC471851
0.96	High Similarity	NPC303910
0.9597	High Similarity	NPC72667
0.9516	High Similarity	NPC254492
0.9444	High Similarity	NPC171460
0.9444	High Similarity	NPC276238
0.9355	High Similarity	NPC199273
0.9302	High Similarity	NPC111845
0.9302	High Similarity	NPC477139
0.9302	High Similarity	NPC78307
0.9213	High Similarity	NPC3009
0.9213	High Similarity	NPC96024
0.9194	High Similarity	NPC282577
0.9167	High Similarity	NPC475957
0.9154	High Similarity	NPC138472
0.9127	High Similarity	NPC123506
0.9113	High Similarity	NPC154696
0.9015	High Similarity	NPC153088
0.8976	High Similarity	NPC137750
0.8968	High Similarity	NPC471187
0.8968	High Similarity	NPC273683
0.8968	High Similarity	NPC275145
0.8963	High Similarity	NPC471853
0.8898	High Similarity	NPC181334
0.8889	High Similarity	NPC176208
0.888	High Similarity	NPC32322
0.888	High Similarity	NPC259703
0.8815	High Similarity	NPC230811
0.881	High Similarity	NPC120545
0.881	High Similarity	NPC162935
0.881	High Similarity	NPC249340
0.8806	High Similarity	NPC472308
0.8806	High Similarity	NPC474311
0.8769	High Similarity	NPC48248
0.8769	High Similarity	NPC229894
0.8741	High Similarity	NPC49911
0.8741	High Similarity	NPC277559
0.8741	High Similarity	NPC36868
0.874	High Similarity	NPC11250
0.874	High Similarity	NPC91478
0.8731	High Similarity	NPC80035
0.8722	High Similarity	NPC52407
0.8712	High Similarity	NPC93015
0.8712	High Similarity	NPC18798
0.8712	High Similarity	NPC164295
0.8702	High Similarity	NPC117899
0.8696	High Similarity	NPC308572
0.8696	High Similarity	NPC248068
0.8686	High Similarity	NPC169452
0.8686	High Similarity	NPC181560
0.8676	High Similarity	NPC13715
0.8667	High Similarity	NPC471670
0.8657	High Similarity	NPC50924
0.8636	High Similarity	NPC253488
0.8633	High Similarity	NPC100242
0.8626	High Similarity	NPC193203
0.8615	High Similarity	NPC71610
0.8615	High Similarity	NPC15837
0.8613	High Similarity	NPC242994
0.8613	High Similarity	NPC138099
0.8605	High Similarity	NPC142956
0.8603	High Similarity	NPC471905
0.8603	High Similarity	NPC53001
0.8593	High Similarity	NPC283088
0.8593	High Similarity	NPC477596
0.8583	High Similarity	NPC190971
0.8583	High Similarity	NPC241001
0.8582	High Similarity	NPC59459
0.8582	High Similarity	NPC225051
0.8582	High Similarity	NPC115458
0.8571	High Similarity	NPC291001
0.8571	High Similarity	NPC309169
0.8571	High Similarity	NPC476847
0.8571	High Similarity	NPC239134
0.8571	High Similarity	NPC196941
0.8561	High Similarity	NPC99731
0.8561	High Similarity	NPC193555
0.8551	High Similarity	NPC476534
0.855	High Similarity	NPC19432
0.855	High Similarity	NPC471530
0.854	High Similarity	NPC87723
0.854	High Similarity	NPC4214
0.8538	High Similarity	NPC87985
0.8529	High Similarity	NPC272268
0.8529	High Similarity	NPC155211
0.8529	High Similarity	NPC191976
0.8529	High Similarity	NPC254847
0.8527	High Similarity	NPC198014
0.8521	High Similarity	NPC5568
0.8519	High Similarity	NPC12070
0.8519	High Similarity	NPC477594
0.8519	High Similarity	NPC293454
0.8516	High Similarity	NPC253627
0.8504	High Similarity	NPC190501
0.8504	High Similarity	NPC318552
0.8496	Intermediate Similarity	NPC136588
0.8496	Intermediate Similarity	NPC199253
0.8489	Intermediate Similarity	NPC477275
0.8485	Intermediate Similarity	NPC282923
0.8478	Intermediate Similarity	NPC143438
0.8467	Intermediate Similarity	NPC53206
0.8467	Intermediate Similarity	NPC53414
0.8462	Intermediate Similarity	NPC173978
0.8462	Intermediate Similarity	NPC68756
0.8462	Intermediate Similarity	NPC152525
0.8456	Intermediate Similarity	NPC249272
0.8456	Intermediate Similarity	NPC258502
0.8451	Intermediate Similarity	NPC143685
0.845	Intermediate Similarity	NPC307174
0.845	Intermediate Similarity	NPC121168
0.845	Intermediate Similarity	NPC300274
0.8444	Intermediate Similarity	NPC53896
0.8444	Intermediate Similarity	NPC49742
0.8444	Intermediate Similarity	NPC114183
0.8444	Intermediate Similarity	NPC263817
0.8444	Intermediate Similarity	NPC4170
0.8444	Intermediate Similarity	NPC314048
0.8444	Intermediate Similarity	NPC267205
0.8438	Intermediate Similarity	NPC164852
0.8433	Intermediate Similarity	NPC244699
0.8433	Intermediate Similarity	NPC17083
0.8433	Intermediate Similarity	NPC72669
0.8433	Intermediate Similarity	NPC41847
0.8433	Intermediate Similarity	NPC205992
0.8433	Intermediate Similarity	NPC474517
0.8429	Intermediate Similarity	NPC474961
0.8429	Intermediate Similarity	NPC477209
0.8429	Intermediate Similarity	NPC239136
0.8429	Intermediate Similarity	NPC19631
0.8429	Intermediate Similarity	NPC184935
0.8429	Intermediate Similarity	NPC135524
0.8425	Intermediate Similarity	NPC42657
0.8421	Intermediate Similarity	NPC146647
0.8421	Intermediate Similarity	NPC25736
0.8421	Intermediate Similarity	NPC34414
0.8406	Intermediate Similarity	NPC416
0.8406	Intermediate Similarity	NPC469680
0.8406	Intermediate Similarity	NPC469681
0.8406	Intermediate Similarity	NPC471974
0.8406	Intermediate Similarity	NPC61398
0.84	Intermediate Similarity	NPC322197
0.8394	Intermediate Similarity	NPC7464
0.8392	Intermediate Similarity	NPC52692
0.8387	Intermediate Similarity	NPC242136
0.8385	Intermediate Similarity	NPC375356
0.8382	Intermediate Similarity	NPC52368
0.8382	Intermediate Similarity	NPC218854
0.8382	Intermediate Similarity	NPC282780
0.8382	Intermediate Similarity	NPC166480
0.8382	Intermediate Similarity	NPC270899
0.838	Intermediate Similarity	NPC75295
0.838	Intermediate Similarity	NPC478160
0.8374	Intermediate Similarity	NPC260323
0.8374	Intermediate Similarity	NPC176279
0.837	Intermediate Similarity	NPC165612
0.837	Intermediate Similarity	NPC58685
0.837	Intermediate Similarity	NPC312560
0.837	Intermediate Similarity	NPC70622
0.8369	Intermediate Similarity	NPC471682
0.8359	Intermediate Similarity	NPC478121
0.8358	Intermediate Similarity	NPC470725
0.8358	Intermediate Similarity	NPC55949
0.8357	Intermediate Similarity	NPC204045
0.8357	Intermediate Similarity	NPC246638
0.8357	Intermediate Similarity	NPC305845
0.8346	Intermediate Similarity	NPC234175
0.8345	Intermediate Similarity	NPC190457
0.8345	Intermediate Similarity	NPC294330
0.8333	Intermediate Similarity	NPC160499
0.8333	Intermediate Similarity	NPC474737
0.8333	Intermediate Similarity	NPC3224
0.8333	Intermediate Similarity	NPC306765
0.8333	Intermediate Similarity	NPC245923
0.8333	Intermediate Similarity	NPC96915
0.8333	Intermediate Similarity	NPC477592
0.8333	Intermediate Similarity	NPC471668
0.8322	Intermediate Similarity	NPC477208
0.8321	Intermediate Similarity	NPC164014
0.8321	Intermediate Similarity	NPC74507
0.8321	Intermediate Similarity	NPC234890
0.831	Intermediate Similarity	NPC471906
0.831	Intermediate Similarity	NPC244691
0.8309	Intermediate Similarity	NPC294226
0.8306	Intermediate Similarity	NPC231717
0.8298	Intermediate Similarity	NPC469520
0.8298	Intermediate Similarity	NPC257644
0.8298	Intermediate Similarity	NPC85310
0.8296	Intermediate Similarity	NPC85342
0.8295	Intermediate Similarity	NPC472981
0.8286	Intermediate Similarity	NPC315578
0.8286	Intermediate Similarity	NPC470035
0.8284	Intermediate Similarity	NPC206028
0.8281	Intermediate Similarity	NPC473767
0.8276	Intermediate Similarity	NPC474310
0.8273	Intermediate Similarity	NPC469857

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC108129 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	282
0.1-0.2	980
0.2-0.3	1210
0.3-0.4	2453
0.4-0.5	2307
0.5-0.6	1304
0.6-0.7	521
0.7-0.8	97
0.8-0.85	5
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8529	High Similarity	NPD1509	Clinical (unspecified phase)
0.8504	High Similarity	NPD3019	Approved
0.8425	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.8359	Intermediate Similarity	NPD2932	Approved
0.8258	Intermediate Similarity	NPD1470	Approved
0.8231	Intermediate Similarity	NPD1201	Approved
0.8182	Intermediate Similarity	NPD7390	Discontinued
0.7972	Intermediate Similarity	NPD7003	Approved
0.7943	Intermediate Similarity	NPD5405	Approved
0.7943	Intermediate Similarity	NPD5404	Approved
0.7943	Intermediate Similarity	NPD5406	Approved
0.7943	Intermediate Similarity	NPD5408	Approved
0.7907	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7891	Intermediate Similarity	NPD5951	Approved
0.7879	Intermediate Similarity	NPD3026	Approved
0.7879	Intermediate Similarity	NPD3023	Approved
0.7877	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7863	Intermediate Similarity	NPD3024	Approved
0.7863	Intermediate Similarity	NPD3025	Approved
0.7746	Intermediate Similarity	NPD3299	Clinical (unspecified phase)
0.7667	Intermediate Similarity	NPD7458	Discontinued
0.7643	Intermediate Similarity	NPD6663	Approved
0.7639	Intermediate Similarity	NPD2346	Discontinued
0.763	Intermediate Similarity	NPD3972	Approved
0.7619	Intermediate Similarity	NPD3300	Phase 2
0.7609	Intermediate Similarity	NPD5736	Approved
0.7597	Intermediate Similarity	NPD7635	Approved
0.7571	Intermediate Similarity	NPD3764	Approved
0.7569	Intermediate Similarity	NPD6099	Approved
0.7569	Intermediate Similarity	NPD6100	Approved
0.755	Intermediate Similarity	NPD3226	Approved
0.7537	Intermediate Similarity	NPD7163	Clinical (unspecified phase)
0.7537	Intermediate Similarity	NPD4059	Approved
0.7519	Intermediate Similarity	NPD3091	Approved
0.7483	Intermediate Similarity	NPD8166	Discontinued
0.748	Intermediate Similarity	NPD2342	Discontinued
0.7465	Intermediate Similarity	NPD943	Approved
0.7464	Intermediate Similarity	NPD1164	Approved
0.7448	Intermediate Similarity	NPD2935	Discontinued
0.7438	Intermediate Similarity	NPD7473	Discontinued
0.7407	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD1283	Approved
0.7379	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7379	Intermediate Similarity	NPD2799	Discontinued
0.7358	Intermediate Similarity	NPD6232	Discontinued
0.7351	Intermediate Similarity	NPD6273	Approved
0.7333	Intermediate Similarity	NPD1651	Approved
0.7313	Intermediate Similarity	NPD7610	Discontinued
0.7299	Intermediate Similarity	NPD3092	Approved
0.7297	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7296	Intermediate Similarity	NPD6959	Discontinued
0.7286	Intermediate Similarity	NPD2798	Approved
0.7285	Intermediate Similarity	NPD2534	Approved
0.7285	Intermediate Similarity	NPD2532	Approved
0.7285	Intermediate Similarity	NPD2533	Approved
0.7279	Intermediate Similarity	NPD4626	Approved
0.7279	Intermediate Similarity	NPD2344	Approved
0.7248	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD4878	Approved
0.7241	Intermediate Similarity	NPD1607	Approved
0.7236	Intermediate Similarity	NPD1809	Phase 2
0.7214	Intermediate Similarity	NPD3094	Phase 2
0.7209	Intermediate Similarity	NPD9265	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD3020	Approved
0.7194	Intermediate Similarity	NPD1755	Approved
0.7177	Intermediate Similarity	NPD288	Approved
0.7174	Intermediate Similarity	NPD1281	Approved
0.7171	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7154	Intermediate Similarity	NPD6831	Clinical (unspecified phase)
0.7153	Intermediate Similarity	NPD3095	Discontinued
0.7153	Intermediate Similarity	NPD8032	Phase 2
0.7143	Intermediate Similarity	NPD1876	Approved
0.7143	Intermediate Similarity	NPD289	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD7819	Suspended
0.7133	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD7008	Discontinued
0.7133	Intermediate Similarity	NPD4628	Phase 3
0.7121	Intermediate Similarity	NPD1609	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7103	Intermediate Similarity	NPD1240	Approved
0.7099	Intermediate Similarity	NPD4750	Phase 3
0.7097	Intermediate Similarity	NPD844	Approved
0.7086	Intermediate Similarity	NPD7910	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD2309	Approved
0.7083	Intermediate Similarity	NPD2313	Discontinued
0.7067	Intermediate Similarity	NPD2800	Approved
0.7045	Intermediate Similarity	NPD4141	Clinical (unspecified phase)
0.704	Intermediate Similarity	NPD3495	Discontinued
0.7039	Intermediate Similarity	NPD7236	Approved
0.7031	Intermediate Similarity	NPD1929	Approved
0.7031	Intermediate Similarity	NPD1931	Clinical (unspecified phase)
0.7031	Intermediate Similarity	NPD1930	Approved
0.703	Intermediate Similarity	NPD5844	Phase 1
0.7029	Intermediate Similarity	NPD2286	Discontinued
0.7027	Intermediate Similarity	NPD1510	Phase 2
0.7025	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD3750	Approved
0.7016	Intermediate Similarity	NPD1432	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD4097	Suspended
0.7007	Intermediate Similarity	NPD9545	Approved
0.7	Intermediate Similarity	NPD9269	Phase 2
0.7	Intermediate Similarity	NPD8150	Discontinued
0.6993	Remote Similarity	NPD4208	Discontinued
0.6986	Remote Similarity	NPD2979	Phase 3
0.6981	Remote Similarity	NPD8438	Clinical (unspecified phase)
0.6981	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.697	Remote Similarity	NPD3021	Approved
0.697	Remote Similarity	NPD3022	Approved
0.696	Remote Similarity	NPD2859	Approved
0.696	Remote Similarity	NPD2860	Approved
0.6957	Remote Similarity	NPD5691	Approved
0.6957	Remote Similarity	NPD9268	Approved
0.6957	Remote Similarity	NPD4093	Discontinued
0.695	Remote Similarity	NPD3600	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD4380	Phase 2
0.6935	Remote Similarity	NPD845	Approved
0.6933	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6929	Remote Similarity	NPD2066	Phase 3
0.6923	Remote Similarity	NPD7239	Suspended
0.6923	Remote Similarity	NPD4624	Approved
0.6913	Remote Similarity	NPD4308	Phase 3
0.6912	Remote Similarity	NPD3317	Approved
0.6906	Remote Similarity	NPD1751	Approved
0.6901	Remote Similarity	NPD6696	Suspended
0.6894	Remote Similarity	NPD9266	Approved
0.6894	Remote Similarity	NPD74	Approved
0.6894	Remote Similarity	NPD3749	Approved
0.6892	Remote Similarity	NPD6651	Approved
0.6886	Remote Similarity	NPD5190	Phase 2
0.6884	Remote Similarity	NPD7009	Phase 2
0.688	Remote Similarity	NPD2933	Approved
0.688	Remote Similarity	NPD2934	Approved
0.6875	Remote Similarity	NPD9494	Approved
0.6861	Remote Similarity	NPD9493	Approved
0.6853	Remote Similarity	NPD2797	Approved
0.6849	Remote Similarity	NPD3268	Approved
0.6839	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6839	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6828	Remote Similarity	NPD2606	Approved
0.6828	Remote Similarity	NPD2605	Approved
0.6826	Remote Similarity	NPD6020	Phase 2
0.6826	Remote Similarity	NPD4603	Phase 2
0.6824	Remote Similarity	NPD230	Phase 1
0.6821	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD1471	Phase 3
0.6818	Remote Similarity	NPD9263	Approved
0.6818	Remote Similarity	NPD9264	Approved
0.6818	Remote Similarity	NPD9267	Approved
0.6813	Remote Similarity	NPD2801	Approved
0.6803	Remote Similarity	NPD7961	Discontinued
0.6792	Remote Similarity	NPD7411	Suspended
0.6781	Remote Similarity	NPD5156	Approved
0.6781	Remote Similarity	NPD4625	Phase 3
0.6781	Remote Similarity	NPD5155	Approved
0.6776	Remote Similarity	NPD1549	Phase 2
0.6774	Remote Similarity	NPD1511	Approved
0.6766	Remote Similarity	NPD7177	Discontinued
0.6761	Remote Similarity	NPD1608	Approved
0.6759	Remote Similarity	NPD3636	Approved
0.6759	Remote Similarity	NPD3635	Approved
0.6759	Remote Similarity	NPD3637	Approved
0.6757	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.6757	Remote Similarity	NPD3620	Phase 2
0.6757	Remote Similarity	NPD4060	Phase 1
0.6757	Remote Similarity	NPD4140	Approved
0.6755	Remote Similarity	NPD2796	Approved
0.6753	Remote Similarity	NPD6190	Approved
0.675	Remote Similarity	NPD1934	Approved
0.6741	Remote Similarity	NPD6124	Clinical (unspecified phase)
0.6739	Remote Similarity	NPD7325	Clinical (unspecified phase)
0.6739	Remote Similarity	NPD7340	Approved
0.6738	Remote Similarity	NPD4879	Approved
0.673	Remote Similarity	NPD7028	Phase 2
0.673	Remote Similarity	NPD6599	Discontinued
0.6727	Remote Similarity	NPD5711	Approved
0.6727	Remote Similarity	NPD5710	Approved
0.6725	Remote Similarity	NPD8313	Approved
0.6725	Remote Similarity	NPD8312	Approved
0.6718	Remote Similarity	NPD1237	Approved
0.6715	Remote Similarity	NPD497	Approved
0.6712	Remote Similarity	NPD3595	Approved
0.6712	Remote Similarity	NPD3594	Approved
0.6712	Remote Similarity	NPD4207	Discontinued
0.6711	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6711	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.671	Remote Similarity	NPD6884	Clinical (unspecified phase)
0.6708	Remote Similarity	NPD5761	Phase 2
0.6708	Remote Similarity	NPD1465	Phase 2
0.6708	Remote Similarity	NPD5760	Phase 2
0.6707	Remote Similarity	NPD5494	Approved
0.6707	Remote Similarity	NPD5033	Approved
0.6706	Remote Similarity	NPD5029	Approved
0.6706	Remote Similarity	NPD5031	Approved
0.6706	Remote Similarity	NPD5027	Approved
0.6692	Remote Similarity	NPD1932	Approved
0.669	Remote Similarity	NPD2195	Approved
0.669	Remote Similarity	NPD2194	Approved

Structure

CID108129 OpenBabel06191715452D 22 24 0 0 1 0 0 0 0 0999 V2000 -3.4641 3.0000 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 0.3660 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.3660 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 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 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 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 -3.4641 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 -1.7321 -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 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 -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 1 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 -0.0000 0.0000 C 0 0 2 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 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 18 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 6 0 0 0 19 22 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	50900597
ChEMBL	CHEMBL1651024
ZINC

Physicochemical Properties

Molecular Weight:	302.19
ALogP:	0.0483
MLogP:	3.22
XLogP:	3.934
# Rotatable Bonds:	7
Polar Surface Area:	57.53
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	22

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