NPASS Natural Product

Natural Product: NPC471851

Natural Product ID:	NPC471851
Common Name:	12,16-Dihydroxy-8,11,13-Abietatriene-7-One
IUPAC Name:	(4aS,10aS)-6-hydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
Synonyms:
Molecular Formula:	C20H28O3
Standard InCHIKey:	VRJHWYKMBUWQPI-BKZLJTMMSA-N
Standard InCHI:	InChI=1S/C20H28O3/c1-12(11-21)13-8-14-15(9-16(13)22)20(4)7-5-6-19(2,3)18(20)10-17(14)23/h8-9,12,18,21-22H,5-7,10-11H2,1-4H3/t12?,18-,20+/m0/s1
Canonical SMILES:	OCC(c1cc2C(=O)C[C@@H]3[C@](c2cc1O)(C)CCCC3(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
NPO17762	Crossopetalum gaumeri	Species	Celastraceae	Eukaryota	Roots	Yucatan Peninsula		PMID[24709561]

Biological Activity

Activity Type	# Activity
IC50	6
Others	4

Activity Type	# Activity
Cell Line	4
Others	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	40800	nM	10780913
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	42100	nM	24709561
NPT2	Others	Unspecified		Ratio IC50	=	0.9		24487236
NPT2	Others	Unspecified		Ratio IC50	=	0.9		15084135
NPT189	Cell Line	Vero	Chlorocebus aethiops	IC50	=	37000	nM	Open TG-GATES in vivo data: Hematology
NPT2	Others	Unspecified		Ratio IC50	=	1.2		20450170
NPT2	Others	Unspecified		IC50	=	53200	nM	12350140
NPT2	Others	Unspecified		IC50	=	43000	nM	1906107
NPT189	Cell Line	Vero	Chlorocebus aethiops	IC50	=	48100	nM	19117486

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 NPC471851 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	208
0.1-0.2	1117
0.2-0.3	1773
0.3-0.4	4125
0.4-0.5	7736
0.5-0.6	5473
0.6-0.7	6836
0.7-0.8	3184
0.8-0.85	334
0.85-0.9	79
0.9-0.95	15
0.95-1	9

Similarity Score	Similarity Level	Natural Product ID
0.9764	High Similarity	NPC202225
0.9685	High Similarity	NPC78307
0.9677	High Similarity	NPC176130
0.9677	High Similarity	NPC78364
0.9677	High Similarity	NPC84672
0.9677	High Similarity	NPC69424
0.9603	High Similarity	NPC108129
0.9531	High Similarity	NPC477139
0.952	High Similarity	NPC72667
0.9444	High Similarity	NPC3009
0.944	High Similarity	NPC254492
0.9389	High Similarity	NPC475957
0.937	High Similarity	NPC171460
0.937	High Similarity	NPC303910
0.937	High Similarity	NPC276238
0.9355	High Similarity	NPC471187
0.928	High Similarity	NPC199273
0.9206	High Similarity	NPC137750
0.9179	High Similarity	NPC471853
0.9141	High Similarity	NPC96024
0.9127	High Similarity	NPC181334
0.912	High Similarity	NPC282577
0.9084	High Similarity	NPC111845
0.904	High Similarity	NPC154696
0.8984	High Similarity	NPC71610
0.8968	High Similarity	NPC11250
0.8939	High Similarity	NPC52407
0.8939	High Similarity	NPC138472
0.8931	High Similarity	NPC93015
0.8931	High Similarity	NPC476847
0.8906	High Similarity	NPC123506
0.8905	High Similarity	NPC248068
0.8898	High Similarity	NPC198014
0.8841	High Similarity	NPC100242
0.8819	High Similarity	NPC176208
0.881	High Similarity	NPC32322
0.881	High Similarity	NPC259703
0.8806	High Similarity	NPC153088
0.8788	High Similarity	NPC164295
0.8768	High Similarity	NPC477209
0.8768	High Similarity	NPC308572
0.876	High Similarity	NPC87985
0.875	High Similarity	NPC273683
0.875	High Similarity	NPC275145
0.8741	High Similarity	NPC471670
0.874	High Similarity	NPC162935
0.874	High Similarity	NPC253627
0.874	High Similarity	NPC249340
0.8714	High Similarity	NPC478160
0.8712	High Similarity	NPC199253
0.8712	High Similarity	NPC136588
0.8702	High Similarity	NPC229894
0.8682	High Similarity	NPC152525
0.8682	High Similarity	NPC68756
0.8676	High Similarity	NPC36868
0.8676	High Similarity	NPC477592
0.8657	High Similarity	NPC49742
0.8657	High Similarity	NPC59459
0.8657	High Similarity	NPC314048
0.8652	High Similarity	NPC143685
0.8651	High Similarity	NPC473767
0.8647	High Similarity	NPC239134
0.8647	High Similarity	NPC41847
0.8647	High Similarity	NPC18798
0.8647	High Similarity	NPC291001
0.8636	High Similarity	NPC117899
0.8633	High Similarity	NPC474961
0.8633	High Similarity	NPC135524
0.8629	High Similarity	NPC35797
0.8629	High Similarity	NPC192948
0.8623	High Similarity	NPC476534
0.8613	High Similarity	NPC230811
0.8603	High Similarity	NPC472308
0.8594	High Similarity	NPC120545
0.8592	High Similarity	NPC5568
0.8582	High Similarity	NPC70622
0.8582	High Similarity	NPC165612
0.8571	High Similarity	NPC478164
0.8571	High Similarity	NPC253488
0.8561	High Similarity	NPC48248
0.8561	High Similarity	NPC305845
0.8561	High Similarity	NPC193203
0.8561	High Similarity	NPC204045
0.856	High Similarity	NPC477137
0.856	High Similarity	NPC308311
0.856	High Similarity	NPC38893
0.8551	High Similarity	NPC190457
0.854	High Similarity	NPC49911
0.854	High Similarity	NPC53001
0.854	High Similarity	NPC277559
0.8538	High Similarity	NPC74507
0.8538	High Similarity	NPC234890
0.8529	High Similarity	NPC477596
0.8527	High Similarity	NPC121168
0.8527	High Similarity	NPC91478
0.8516	High Similarity	NPC472981
0.8516	High Similarity	NPC241001
0.8511	High Similarity	NPC244691
0.8511	High Similarity	NPC309169
0.8511	High Similarity	NPC196941
0.8511	High Similarity	NPC471906
0.8507	High Similarity	NPC85342
0.8504	High Similarity	NPC469644
0.8492	Intermediate Similarity	NPC172219
0.8492	Intermediate Similarity	NPC304510
0.8492	Intermediate Similarity	NPC174087
0.8489	Intermediate Similarity	NPC169452
0.8489	Intermediate Similarity	NPC181560
0.8485	Intermediate Similarity	NPC262936
0.8485	Intermediate Similarity	NPC30491
0.8478	Intermediate Similarity	NPC87723
0.8478	Intermediate Similarity	NPC477593
0.8467	Intermediate Similarity	NPC474311
0.8467	Intermediate Similarity	NPC191976
0.8456	Intermediate Similarity	NPC12070
0.8456	Intermediate Similarity	NPC477594
0.8456	Intermediate Similarity	NPC50924
0.845	Intermediate Similarity	NPC295034
0.8438	Intermediate Similarity	NPC190501
0.8438	Intermediate Similarity	NPC318552
0.8438	Intermediate Similarity	NPC478121
0.8433	Intermediate Similarity	NPC31799
0.8425	Intermediate Similarity	NPC471671
0.8417	Intermediate Similarity	NPC138099
0.8417	Intermediate Similarity	NPC242994
0.8413	Intermediate Similarity	NPC308828
0.8413	Intermediate Similarity	NPC469663
0.8413	Intermediate Similarity	NPC219112
0.8413	Intermediate Similarity	NPC92
0.8409	Intermediate Similarity	NPC15837
0.8409	Intermediate Similarity	NPC474737
0.8406	Intermediate Similarity	NPC471905
0.84	Intermediate Similarity	NPC268160
0.8397	Intermediate Similarity	NPC142956
0.8397	Intermediate Similarity	NPC12818
0.8397	Intermediate Similarity	NPC173978
0.8394	Intermediate Similarity	NPC283088
0.8394	Intermediate Similarity	NPC249272
0.8394	Intermediate Similarity	NPC80035
0.8392	Intermediate Similarity	NPC477208
0.8382	Intermediate Similarity	NPC115458
0.8382	Intermediate Similarity	NPC114183
0.8382	Intermediate Similarity	NPC225051
0.8382	Intermediate Similarity	NPC267205
0.8372	Intermediate Similarity	NPC190971
0.8372	Intermediate Similarity	NPC216216
0.837	Intermediate Similarity	NPC474517
0.837	Intermediate Similarity	NPC72669
0.8369	Intermediate Similarity	NPC193555
0.8369	Intermediate Similarity	NPC184935
0.8369	Intermediate Similarity	NPC469520
0.8369	Intermediate Similarity	NPC85310
0.8359	Intermediate Similarity	NPC476645
0.8359	Intermediate Similarity	NPC42657
0.8358	Intermediate Similarity	NPC99731
0.8358	Intermediate Similarity	NPC206028
0.8346	Intermediate Similarity	NPC471530
0.8346	Intermediate Similarity	NPC19432
0.8346	Intermediate Similarity	NPC477136
0.8345	Intermediate Similarity	NPC13715
0.8345	Intermediate Similarity	NPC4214
0.8345	Intermediate Similarity	NPC477221
0.8333	Intermediate Similarity	NPC254847
0.8333	Intermediate Similarity	NPC272268
0.8333	Intermediate Similarity	NPC290194
0.8333	Intermediate Similarity	NPC315275
0.8333	Intermediate Similarity	NPC322197
0.8333	Intermediate Similarity	NPC147179
0.8333	Intermediate Similarity	NPC131799
0.8333	Intermediate Similarity	NPC155211
0.8333	Intermediate Similarity	NPC52692
0.8322	Intermediate Similarity	NPC34482
0.8322	Intermediate Similarity	NPC170055
0.8322	Intermediate Similarity	NPC478019
0.8322	Intermediate Similarity	NPC75295
0.8321	Intermediate Similarity	NPC293454
0.8321	Intermediate Similarity	NPC270899
0.832	Intermediate Similarity	NPC242136
0.8309	Intermediate Similarity	NPC183103
0.8309	Intermediate Similarity	NPC312560
0.8306	Intermediate Similarity	NPC260323
0.8306	Intermediate Similarity	NPC176279
0.8298	Intermediate Similarity	NPC477595
0.8298	Intermediate Similarity	NPC272907
0.8298	Intermediate Similarity	NPC2681
0.8296	Intermediate Similarity	NPC470725
0.8296	Intermediate Similarity	NPC27659
0.8286	Intermediate Similarity	NPC143438
0.8286	Intermediate Similarity	NPC162939
0.8284	Intermediate Similarity	NPC282923
0.8281	Intermediate Similarity	NPC41567
0.8281	Intermediate Similarity	NPC469609
0.8273	Intermediate Similarity	NPC53414
0.8273	Intermediate Similarity	NPC53206
0.8273	Intermediate Similarity	NPC119542
0.8271	Intermediate Similarity	NPC269598
0.8271	Intermediate Similarity	NPC136342
0.8271	Intermediate Similarity	NPC227741
0.8271	Intermediate Similarity	NPC49647
0.8271	Intermediate Similarity	NPC295202

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC471851 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	231
0.1-0.2	971
0.2-0.3	1202
0.3-0.4	2380
0.4-0.5	2295
0.5-0.6	1378
0.6-0.7	599
0.7-0.8	97
0.8-0.85	8
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8438	Intermediate Similarity	NPD3019	Approved
0.8359	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.8333	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.8295	Intermediate Similarity	NPD2932	Approved
0.8168	Intermediate Similarity	NPD1201	Approved
0.8125	Intermediate Similarity	NPD7390	Discontinued
0.806	Intermediate Similarity	NPD1470	Approved
0.8042	Intermediate Similarity	NPD7003	Approved
0.7945	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7887	Intermediate Similarity	NPD5405	Approved
0.7887	Intermediate Similarity	NPD5404	Approved
0.7887	Intermediate Similarity	NPD5408	Approved
0.7887	Intermediate Similarity	NPD5406	Approved
0.7863	Intermediate Similarity	NPD3091	Approved
0.7852	Intermediate Similarity	NPD7458	Discontinued
0.7842	Intermediate Similarity	NPD6663	Approved
0.7829	Intermediate Similarity	NPD5951	Approved
0.782	Intermediate Similarity	NPD3023	Approved
0.782	Intermediate Similarity	NPD3026	Approved
0.781	Intermediate Similarity	NPD5736	Approved
0.7803	Intermediate Similarity	NPD3024	Approved
0.7803	Intermediate Similarity	NPD3025	Approved
0.771	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7704	Intermediate Similarity	NPD3972	Approved
0.7671	Intermediate Similarity	NPD8166	Discontinued
0.7651	Intermediate Similarity	NPD6273	Approved
0.763	Intermediate Similarity	NPD3092	Approved
0.7538	Intermediate Similarity	NPD7635	Approved
0.7536	Intermediate Similarity	NPD3094	Phase 2
0.7517	Intermediate Similarity	NPD2935	Discontinued
0.75	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7481	Intermediate Similarity	NPD3095	Discontinued
0.7481	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.7481	Intermediate Similarity	NPD7163	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD6959	Discontinued
0.7466	Intermediate Similarity	NPD2346	Discontinued
0.7464	Intermediate Similarity	NPD1283	Approved
0.745	Intermediate Similarity	NPD3300	Phase 2
0.7448	Intermediate Similarity	NPD3299	Clinical (unspecified phase)
0.7432	Intermediate Similarity	NPD4628	Phase 3
0.7422	Intermediate Similarity	NPD2342	Discontinued
0.741	Intermediate Similarity	NPD1164	Approved
0.7407	Intermediate Similarity	NPD1651	Approved
0.7397	Intermediate Similarity	NPD6099	Approved
0.7397	Intermediate Similarity	NPD6100	Approved
0.7391	Intermediate Similarity	NPD7473	Discontinued
0.7386	Intermediate Similarity	NPD3226	Approved
0.7383	Intermediate Similarity	NPD7910	Clinical (unspecified phase)
0.7353	Intermediate Similarity	NPD4626	Approved
0.7353	Intermediate Similarity	NPD4059	Approved
0.7351	Intermediate Similarity	NPD2533	Approved
0.7351	Intermediate Similarity	NPD2534	Approved
0.7351	Intermediate Similarity	NPD2532	Approved
0.7324	Intermediate Similarity	NPD7008	Discontinued
0.7324	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7312	Intermediate Similarity	NPD6232	Discontinued
0.731	Intermediate Similarity	NPD1607	Approved
0.7308	Intermediate Similarity	NPD7819	Suspended
0.7301	Intermediate Similarity	NPD5844	Phase 1
0.7292	Intermediate Similarity	NPD943	Approved
0.7273	Intermediate Similarity	NPD3764	Approved
0.7252	Intermediate Similarity	NPD4141	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD1281	Approved
0.7237	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7234	Intermediate Similarity	NPD2798	Approved
0.7226	Intermediate Similarity	NPD4380	Phase 2
0.7219	Intermediate Similarity	NPD7236	Approved
0.7214	Intermediate Similarity	NPD1876	Approved
0.7211	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7211	Intermediate Similarity	NPD2799	Discontinued
0.7211	Intermediate Similarity	NPD1510	Phase 2
0.7206	Intermediate Similarity	NPD9545	Approved
0.7197	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7181	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7177	Intermediate Similarity	NPD1809	Phase 2
0.7172	Intermediate Similarity	NPD2979	Phase 3
0.7172	Intermediate Similarity	NPD1240	Approved
0.7154	Intermediate Similarity	NPD9265	Clinical (unspecified phase)
0.7153	Intermediate Similarity	NPD5691	Approved
0.7152	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD3020	Approved
0.7143	Intermediate Similarity	NPD1755	Approved
0.7132	Intermediate Similarity	NPD7610	Discontinued
0.7124	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.712	Intermediate Similarity	NPD288	Approved
0.7114	Intermediate Similarity	NPD2344	Approved
0.7103	Intermediate Similarity	NPD8032	Phase 2
0.7099	Intermediate Similarity	NPD6831	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD7239	Suspended
0.7087	Intermediate Similarity	NPD289	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD4097	Suspended
0.7071	Intermediate Similarity	NPD4878	Approved
0.7063	Intermediate Similarity	NPD4208	Discontinued
0.7059	Intermediate Similarity	NPD8150	Discontinued
0.7055	Intermediate Similarity	NPD4140	Approved
0.7055	Intermediate Similarity	NPD3620	Phase 2
0.7055	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7054	Intermediate Similarity	NPD1237	Approved
0.7045	Intermediate Similarity	NPD4750	Phase 3
0.704	Intermediate Similarity	NPD844	Approved
0.7021	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.6984	Remote Similarity	NPD3495	Discontinued
0.6978	Remote Similarity	NPD2286	Discontinued
0.6977	Remote Similarity	NPD1929	Approved
0.6977	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD1930	Approved
0.6974	Remote Similarity	NPD3750	Approved
0.6962	Remote Similarity	NPD7411	Suspended
0.696	Remote Similarity	NPD1432	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD6651	Approved
0.6954	Remote Similarity	NPD1549	Phase 2
0.6944	Remote Similarity	NPD9494	Approved
0.694	Remote Similarity	NPD6124	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD4060	Phase 1
0.6937	Remote Similarity	NPD8438	Clinical (unspecified phase)
0.6934	Remote Similarity	NPD9493	Approved
0.6933	Remote Similarity	NPD2796	Approved
0.6928	Remote Similarity	NPD2309	Approved
0.6928	Remote Similarity	NPD7177	Discontinued
0.6918	Remote Similarity	NPD1934	Approved
0.6918	Remote Similarity	NPD2313	Discontinued
0.6917	Remote Similarity	NPD3022	Approved
0.6917	Remote Similarity	NPD3021	Approved
0.6912	Remote Similarity	NPD2629	Approved
0.6908	Remote Similarity	NPD2800	Approved
0.6906	Remote Similarity	NPD4093	Discontinued
0.6905	Remote Similarity	NPD2859	Approved
0.6905	Remote Similarity	NPD2860	Approved
0.6899	Remote Similarity	NPD6599	Discontinued
0.6897	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6894	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6892	Remote Similarity	NPD230	Phase 1
0.6887	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6887	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6882	Remote Similarity	NPD8312	Approved
0.6882	Remote Similarity	NPD8313	Approved
0.688	Remote Similarity	NPD845	Approved
0.6879	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD4624	Approved
0.6875	Remote Similarity	NPD2066	Phase 3
0.6867	Remote Similarity	NPD7743	Approved
0.6867	Remote Similarity	NPD7742	Approved
0.6861	Remote Similarity	NPD3317	Approved
0.6857	Remote Similarity	NPD1751	Approved
0.6852	Remote Similarity	NPD7075	Discontinued
0.6842	Remote Similarity	NPD9266	Approved
0.6842	Remote Similarity	NPD74	Approved
0.6838	Remote Similarity	NPD7159	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD5616	Clinical (unspecified phase)
0.6831	Remote Similarity	NPD9269	Phase 2
0.6829	Remote Similarity	NPD8127	Discontinued
0.6825	Remote Similarity	NPD2934	Approved
0.6825	Remote Similarity	NPD2933	Approved
0.6821	Remote Similarity	NPD2531	Phase 2
0.6821	Remote Similarity	NPD4476	Approved
0.6821	Remote Similarity	NPD2438	Suspended
0.6821	Remote Similarity	NPD4477	Approved
0.6818	Remote Similarity	NPD6190	Approved
0.6815	Remote Similarity	NPD1609	Clinical (unspecified phase)
0.6813	Remote Similarity	NPD37	Approved
0.6807	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6807	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6807	Remote Similarity	NPD6166	Phase 2
0.6807	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6806	Remote Similarity	NPD2797	Approved
0.6803	Remote Similarity	NPD3268	Approved
0.6803	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.679	Remote Similarity	NPD7768	Phase 2
0.6788	Remote Similarity	NPD5711	Approved
0.6788	Remote Similarity	NPD5710	Approved
0.6786	Remote Similarity	NPD9268	Approved
0.6786	Remote Similarity	NPD6020	Phase 2
0.6783	Remote Similarity	NPD5327	Phase 3
0.6781	Remote Similarity	NPD4207	Discontinued
0.6781	Remote Similarity	NPD2605	Approved
0.6781	Remote Similarity	NPD2606	Approved
0.6779	Remote Similarity	NPD5735	Approved
0.677	Remote Similarity	NPD5760	Phase 2
0.677	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.677	Remote Similarity	NPD5761	Phase 2
0.677	Remote Similarity	NPD2801	Approved
0.6768	Remote Similarity	NPD5494	Approved
0.6767	Remote Similarity	NPD9267	Approved
0.6767	Remote Similarity	NPD9264	Approved
0.6767	Remote Similarity	NPD9263	Approved
0.6765	Remote Similarity	NPD6559	Discontinued
0.6761	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD5351	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD5350	Clinical (unspecified phase)
0.6759	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6757	Remote Similarity	NPD7961	Discontinued
0.6755	Remote Similarity	NPD4308	Phase 3
0.6748	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6738	Remote Similarity	NPD1778	Approved
0.6736	Remote Similarity	NPD6696	Suspended

Structure

NPC471851 OpenBabel07101719132D 23 25 0 0 1 0 0 0 0 0999 V2000 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 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 -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 0.8660 -1.5000 0.0000 C 0 0 0 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 -3.4641 -2.0000 0.0000 C 0 0 3 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 -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 0.0000 -2.0000 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 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 -4.3301 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 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 12 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 6 0 0 0 20 4 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	90675899
ChEMBL	CHEMBL3261112
ZINC

Physicochemical Properties

Molecular Weight:	316.20
ALogP:	-0.1123
MLogP:	3.33
XLogP:	4.74
# Rotatable Bonds:	8
Polar Surface Area:	57.53
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	23

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