NPASS Natural Product

Natural Product: NPC472308

Natural Product ID:	NPC472308
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C18H22O5
Standard InCHIKey:	UKYTXGRLFLANAM-JBBXEZCESA-N
Standard InCHI:	InChI=1S/C18H22O5/c1-9-7-11(20)14-13(15(9)21)10(19)8-12-17(14,2)5-4-6-18(12,3)16(22)23/h7,12,20-21H,4-6,8H2,1-3H3,(H,22,23)/t12-,17+,18+/m0/s1
Canonical SMILES:	OC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC(=O)c1c2c(O)cc(c1O)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
NPO29744	Acanthopanax gracilistylus	NA	NA	NA	Root barks			PMID[25338180]

Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Cell Line	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT927	Cell Line	PBMC	Homo sapiens	IC50	>	10000	nM	10514331
NPT927	Cell Line	PBMC	Homo sapiens	IC50	=	8	nM	17081761
NPT927	Cell Line	PBMC	Homo sapiens	IC50	>	10000	nM	PubChem BioAssay data set

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 NPC472308 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	1167
0.2-0.3	1968
0.3-0.4	4610
0.4-0.5	8079
0.5-0.6	5742
0.6-0.7	6669
0.7-0.8	2090
0.8-0.85	271
0.85-0.9	50
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9111	High Similarity	NPC272268
0.9008	High Similarity	NPC471530
0.8963	High Similarity	NPC288089
0.8889	High Similarity	NPC115458
0.8849	High Similarity	NPC315578
0.8846	High Similarity	NPC275145
0.8841	High Similarity	NPC4214
0.8806	High Similarity	NPC108129
0.8797	High Similarity	NPC48248
0.8777	High Similarity	NPC26924
0.8759	High Similarity	NPC315520
0.8741	High Similarity	NPC205992
0.8741	High Similarity	NPC17083
0.8722	High Similarity	NPC84672
0.8722	High Similarity	NPC176130
0.8722	High Similarity	NPC78364
0.8722	High Similarity	NPC69424
0.8696	High Similarity	NPC155211
0.8696	High Similarity	NPC474311
0.8686	High Similarity	NPC202225
0.8667	High Similarity	NPC31539
0.8647	High Similarity	NPC96915
0.8647	High Similarity	NPC306765
0.8633	High Similarity	NPC475957
0.8633	High Similarity	NPC245923
0.8623	High Similarity	NPC80035
0.8613	High Similarity	NPC477139
0.8603	High Similarity	NPC471851
0.8593	High Similarity	NPC276238
0.8593	High Similarity	NPC25736
0.8593	High Similarity	NPC278928
0.8582	High Similarity	NPC72667
0.8582	High Similarity	NPC225243
0.8571	High Similarity	NPC131799
0.8562	High Similarity	NPC474310
0.8561	High Similarity	NPC474813
0.8561	High Similarity	NPC193358
0.8561	High Similarity	NPC477153
0.8551	High Similarity	NPC12070
0.855	High Similarity	NPC162935
0.855	High Similarity	NPC249340
0.8531	High Similarity	NPC66593
0.8529	High Similarity	NPC199253
0.8529	High Similarity	NPC136588
0.8521	High Similarity	NPC290550
0.8519	High Similarity	NPC282923
0.8507	High Similarity	NPC254492
0.8507	High Similarity	NPC136342
0.8507	High Similarity	NPC295202
0.8507	High Similarity	NPC227741
0.8507	High Similarity	NPC49647
0.85	High Similarity	NPC471452
0.8496	Intermediate Similarity	NPC142956
0.8496	Intermediate Similarity	NPC199273
0.8496	Intermediate Similarity	NPC152525
0.8496	Intermediate Similarity	NPC173978
0.8496	Intermediate Similarity	NPC68756
0.8489	Intermediate Similarity	NPC249272
0.8483	Intermediate Similarity	NPC143685
0.8478	Intermediate Similarity	NPC114183
0.8478	Intermediate Similarity	NPC53896
0.8478	Intermediate Similarity	NPC225051
0.8473	Intermediate Similarity	NPC472046
0.8467	Intermediate Similarity	NPC474861
0.8467	Intermediate Similarity	NPC85342
0.8462	Intermediate Similarity	NPC193555
0.8456	Intermediate Similarity	NPC146647
0.8456	Intermediate Similarity	NPC34414
0.8456	Intermediate Similarity	NPC303910
0.8456	Intermediate Similarity	NPC171460
0.844	Intermediate Similarity	NPC13715
0.8425	Intermediate Similarity	NPC10842
0.8425	Intermediate Similarity	NPC5568
0.8421	Intermediate Similarity	NPC375356
0.8417	Intermediate Similarity	NPC27394
0.8417	Intermediate Similarity	NPC270899
0.8417	Intermediate Similarity	NPC472262
0.8417	Intermediate Similarity	NPC161964
0.8417	Intermediate Similarity	NPC287604
0.8409	Intermediate Similarity	NPC154696
0.8406	Intermediate Similarity	NPC58685
0.8406	Intermediate Similarity	NPC70622
0.8394	Intermediate Similarity	NPC55949
0.838	Intermediate Similarity	NPC143438
0.837	Intermediate Similarity	NPC3224
0.8369	Intermediate Similarity	NPC305060
0.8369	Intermediate Similarity	NPC53001
0.8358	Intermediate Similarity	NPC234890
0.8358	Intermediate Similarity	NPC74507
0.8357	Intermediate Similarity	NPC161632
0.8357	Intermediate Similarity	NPC290803
0.8357	Intermediate Similarity	NPC283088
0.8356	Intermediate Similarity	NPC314437
0.8346	Intermediate Similarity	NPC300274
0.8346	Intermediate Similarity	NPC307174
0.8345	Intermediate Similarity	NPC78307
0.8345	Intermediate Similarity	NPC52407
0.8345	Intermediate Similarity	NPC48036
0.8345	Intermediate Similarity	NPC111845
0.8345	Intermediate Similarity	NPC314048
0.8333	Intermediate Similarity	NPC474300
0.8333	Intermediate Similarity	NPC182921
0.8333	Intermediate Similarity	NPC241001
0.8333	Intermediate Similarity	NPC474824
0.8333	Intermediate Similarity	NPC218870
0.8333	Intermediate Similarity	NPC470408
0.8322	Intermediate Similarity	NPC37992
0.8322	Intermediate Similarity	NPC32749
0.8322	Intermediate Similarity	NPC327916
0.8322	Intermediate Similarity	NPC147542
0.8322	Intermediate Similarity	NPC181560
0.8322	Intermediate Similarity	NPC220496
0.8322	Intermediate Similarity	NPC42262
0.8322	Intermediate Similarity	NPC241349
0.8322	Intermediate Similarity	NPC169452
0.8321	Intermediate Similarity	NPC99731
0.831	Intermediate Similarity	NPC87723
0.8298	Intermediate Similarity	NPC118919
0.8298	Intermediate Similarity	NPC191976
0.8296	Intermediate Similarity	NPC103540
0.8289	Intermediate Similarity	NPC67197
0.8288	Intermediate Similarity	NPC471683
0.8288	Intermediate Similarity	NPC470038
0.8288	Intermediate Similarity	NPC12402
0.8286	Intermediate Similarity	NPC293454
0.8286	Intermediate Similarity	NPC50924
0.8284	Intermediate Similarity	NPC471187
0.8276	Intermediate Similarity	NPC476473
0.8276	Intermediate Similarity	NPC163948
0.8273	Intermediate Similarity	NPC246693
0.8273	Intermediate Similarity	NPC110609
0.8273	Intermediate Similarity	NPC242358
0.8271	Intermediate Similarity	NPC167323
0.8271	Intermediate Similarity	NPC269923
0.8264	Intermediate Similarity	NPC124365
0.8261	Intermediate Similarity	NPC31799
0.8261	Intermediate Similarity	NPC198305
0.8252	Intermediate Similarity	NPC216312
0.8252	Intermediate Similarity	NPC471602
0.8252	Intermediate Similarity	NPC299405
0.8252	Intermediate Similarity	NPC476477
0.8252	Intermediate Similarity	NPC138099
0.8252	Intermediate Similarity	NPC29771
0.8252	Intermediate Similarity	NPC306835
0.8252	Intermediate Similarity	NPC242994
0.8252	Intermediate Similarity	NPC111422
0.8252	Intermediate Similarity	NPC256463
0.8248	Intermediate Similarity	NPC95537
0.8248	Intermediate Similarity	NPC3009
0.8248	Intermediate Similarity	NPC96024
0.8248	Intermediate Similarity	NPC229894
0.8239	Intermediate Similarity	NPC471905
0.8235	Intermediate Similarity	NPC1991
0.8235	Intermediate Similarity	NPC160499
0.8235	Intermediate Similarity	NPC472047
0.8231	Intermediate Similarity	NPC147250
0.8231	Intermediate Similarity	NPC63918
0.8231	Intermediate Similarity	NPC477453
0.8227	Intermediate Similarity	NPC153088
0.8227	Intermediate Similarity	NPC477596
0.8224	Intermediate Similarity	NPC474360
0.8222	Intermediate Similarity	NPC310540
0.8222	Intermediate Similarity	NPC236189
0.8222	Intermediate Similarity	NPC181334
0.8219	Intermediate Similarity	NPC10764
0.8214	Intermediate Similarity	NPC138472
0.8214	Intermediate Similarity	NPC180261
0.8214	Intermediate Similarity	NPC267205
0.8214	Intermediate Similarity	NPC37299
0.8209	Intermediate Similarity	NPC244351
0.8209	Intermediate Similarity	NPC121168
0.8209	Intermediate Similarity	NPC176208
0.8209	Intermediate Similarity	NPC282577
0.8207	Intermediate Similarity	NPC474961
0.8207	Intermediate Similarity	NPC184935
0.8201	Intermediate Similarity	NPC18798
0.8201	Intermediate Similarity	NPC258073
0.8201	Intermediate Similarity	NPC72669
0.8201	Intermediate Similarity	NPC244699
0.8201	Intermediate Similarity	NPC474517
0.8195	Intermediate Similarity	NPC292665
0.8195	Intermediate Similarity	NPC244994
0.8195	Intermediate Similarity	NPC159760
0.8195	Intermediate Similarity	NPC178395
0.8195	Intermediate Similarity	NPC35856
0.8195	Intermediate Similarity	NPC32322
0.8195	Intermediate Similarity	NPC164852
0.8195	Intermediate Similarity	NPC301987
0.8195	Intermediate Similarity	NPC179092
0.8195	Intermediate Similarity	NPC272454
0.8195	Intermediate Similarity	NPC115188
0.8195	Intermediate Similarity	NPC259703
0.8195	Intermediate Similarity	NPC26433
0.8195	Intermediate Similarity	NPC222876
0.8194	Intermediate Similarity	NPC168471
0.8194	Intermediate Similarity	NPC183345
0.8194	Intermediate Similarity	NPC471853
0.8194	Intermediate Similarity	NPC96421
0.8188	Intermediate Similarity	NPC206028
0.8188	Intermediate Similarity	NPC117899

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472308 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	263
0.1-0.2	945
0.2-0.3	1348
0.3-0.4	2511
0.4-0.5	2386
0.5-0.6	1152
0.6-0.7	481
0.7-0.8	66
0.8-0.85	9
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8296	Intermediate Similarity	NPD1470	Approved
0.8271	Intermediate Similarity	NPD1201	Approved
0.8188	Intermediate Similarity	NPD3226	Approved
0.8169	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.8112	Intermediate Similarity	NPD5406	Approved
0.8112	Intermediate Similarity	NPD5405	Approved
0.8112	Intermediate Similarity	NPD5404	Approved
0.8112	Intermediate Similarity	NPD5408	Approved
0.8056	Intermediate Similarity	NPD2346	Discontinued
0.7973	Intermediate Similarity	NPD7390	Discontinued
0.7862	Intermediate Similarity	NPD2935	Discontinued
0.7852	Intermediate Similarity	NPD3019	Approved
0.782	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7803	Intermediate Similarity	NPD5951	Approved
0.78	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7785	Intermediate Similarity	NPD3300	Phase 2
0.7721	Intermediate Similarity	NPD2932	Approved
0.7651	Intermediate Similarity	NPD7003	Approved
0.7593	Intermediate Similarity	NPD7473	Discontinued
0.7551	Intermediate Similarity	NPD3299	Clinical (unspecified phase)
0.7551	Intermediate Similarity	NPD2799	Discontinued
0.7519	Intermediate Similarity	NPD7635	Approved
0.7518	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7518	Intermediate Similarity	NPD1164	Approved
0.7516	Intermediate Similarity	NPD6232	Discontinued
0.75	Intermediate Similarity	NPD2313	Discontinued
0.7464	Intermediate Similarity	NPD7163	Clinical (unspecified phase)
0.7451	Intermediate Similarity	NPD2533	Approved
0.7451	Intermediate Similarity	NPD2534	Approved
0.7451	Intermediate Similarity	NPD2532	Approved
0.7448	Intermediate Similarity	NPD6663	Approved
0.7413	Intermediate Similarity	NPD5736	Approved
0.741	Intermediate Similarity	NPD3023	Approved
0.741	Intermediate Similarity	NPD3026	Approved
0.7391	Intermediate Similarity	NPD3024	Approved
0.7391	Intermediate Similarity	NPD3025	Approved
0.7372	Intermediate Similarity	NPD7458	Discontinued
0.7343	Intermediate Similarity	NPD2798	Approved
0.7303	Intermediate Similarity	NPD8166	Discontinued
0.7285	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.726	Intermediate Similarity	NPD3268	Approved
0.726	Intermediate Similarity	NPD3764	Approved
0.7251	Intermediate Similarity	NPD8150	Discontinued
0.7237	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7218	Intermediate Similarity	NPD74	Approved
0.7218	Intermediate Similarity	NPD9266	Approved
0.7218	Intermediate Similarity	NPD6831	Clinical (unspecified phase)
0.7203	Intermediate Similarity	NPD1283	Approved
0.7192	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD7819	Suspended
0.7174	Intermediate Similarity	NPD9493	Approved
0.7168	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7162	Intermediate Similarity	NPD943	Approved
0.7143	Intermediate Similarity	NPD9264	Approved
0.7143	Intermediate Similarity	NPD9263	Approved
0.7143	Intermediate Similarity	NPD9267	Approved
0.7143	Intermediate Similarity	NPD2342	Discontinued
0.7143	Intermediate Similarity	NPD8438	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD6959	Discontinued
0.7092	Intermediate Similarity	NPD4626	Approved
0.7092	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7077	Intermediate Similarity	NPD289	Clinical (unspecified phase)
0.7076	Intermediate Similarity	NPD8312	Approved
0.7076	Intermediate Similarity	NPD8313	Approved
0.7075	Intermediate Similarity	NPD7008	Discontinued
0.707	Intermediate Similarity	NPD6273	Approved
0.7063	Intermediate Similarity	NPD7411	Suspended
0.7039	Intermediate Similarity	NPD6099	Approved
0.7039	Intermediate Similarity	NPD6100	Approved
0.7037	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD1281	Approved
0.6982	Remote Similarity	NPD5844	Phase 1
0.698	Remote Similarity	NPD8032	Phase 2
0.697	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.697	Remote Similarity	NPD1930	Approved
0.697	Remote Similarity	NPD1929	Approved
0.695	Remote Similarity	NPD3091	Approved
0.6933	Remote Similarity	NPD2979	Phase 3
0.6918	Remote Similarity	NPD3267	Approved
0.6918	Remote Similarity	NPD2797	Approved
0.6918	Remote Similarity	NPD3266	Approved
0.6918	Remote Similarity	NPD1203	Approved
0.6913	Remote Similarity	NPD411	Approved
0.6906	Remote Similarity	NPD9281	Approved
0.6905	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6903	Remote Similarity	NPD2800	Approved
0.6899	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6887	Remote Similarity	NPD447	Suspended
0.6886	Remote Similarity	NPD5710	Approved
0.6886	Remote Similarity	NPD5711	Approved
0.6883	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6883	Remote Similarity	NPD1471	Phase 3
0.6883	Remote Similarity	NPD2344	Approved
0.6875	Remote Similarity	NPD1611	Approved
0.6871	Remote Similarity	NPD2801	Approved
0.6871	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.687	Remote Similarity	NPD2066	Phase 3
0.6863	Remote Similarity	NPD4308	Phase 3
0.686	Remote Similarity	NPD5031	Approved
0.686	Remote Similarity	NPD5027	Approved
0.686	Remote Similarity	NPD5029	Approved
0.6859	Remote Similarity	NPD4628	Phase 3
0.6859	Remote Similarity	NPD3750	Approved
0.6853	Remote Similarity	NPD4059	Approved
0.6848	Remote Similarity	NPD3749	Approved
0.6846	Remote Similarity	NPD288	Approved
0.6842	Remote Similarity	NPD1607	Approved
0.6842	Remote Similarity	NPD9261	Approved
0.6828	Remote Similarity	NPD3972	Approved
0.6828	Remote Similarity	NPD9717	Approved
0.6828	Remote Similarity	NPD4878	Approved
0.6821	Remote Similarity	NPD5028	Approved
0.6821	Remote Similarity	NPD5026	Approved
0.6821	Remote Similarity	NPD5034	Approved
0.6821	Remote Similarity	NPD4954	Approved
0.6821	Remote Similarity	NPD4955	Approved
0.6821	Remote Similarity	NPD36	Approved
0.6803	Remote Similarity	NPD3094	Phase 2
0.68	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6792	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.679	Remote Similarity	NPD6599	Discontinued
0.6788	Remote Similarity	NPD7768	Phase 2
0.6788	Remote Similarity	NPD4750	Phase 3
0.6786	Remote Similarity	NPD497	Approved
0.6783	Remote Similarity	NPD5691	Approved
0.6783	Remote Similarity	NPD1651	Approved
0.6781	Remote Similarity	NPD1755	Approved
0.6772	Remote Similarity	NPD7236	Approved
0.6769	Remote Similarity	NPD844	Approved
0.6765	Remote Similarity	NPD9265	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD5030	Phase 2
0.676	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.676	Remote Similarity	NPD6213	Phase 3
0.676	Remote Similarity	NPD6212	Phase 3
0.6759	Remote Similarity	NPD3092	Approved
0.6753	Remote Similarity	NPD1510	Phase 2
0.6752	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6747	Remote Similarity	NPD7075	Discontinued
0.6736	Remote Similarity	NPD3095	Discontinued
0.6735	Remote Similarity	NPD6696	Suspended
0.6732	Remote Similarity	NPD6651	Approved
0.6727	Remote Similarity	NPD5402	Approved
0.6725	Remote Similarity	NPD7177	Discontinued
0.6722	Remote Similarity	NPD6534	Approved
0.6722	Remote Similarity	NPD6535	Approved
0.6714	Remote Similarity	NPD496	Approved
0.6714	Remote Similarity	NPD498	Approved
0.6714	Remote Similarity	NPD495	Approved
0.6712	Remote Similarity	NPD1608	Approved
0.6712	Remote Similarity	NPD9269	Phase 2
0.6711	Remote Similarity	NPD4060	Phase 1
0.6711	Remote Similarity	NPD1240	Approved
0.671	Remote Similarity	NPD1551	Phase 2
0.6709	Remote Similarity	NPD2309	Approved
0.6703	Remote Similarity	NPD7435	Discontinued
0.669	Remote Similarity	NPD3496	Discontinued
0.6687	Remote Similarity	NPD4380	Phase 2
0.6667	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6832	Phase 2
0.6667	Remote Similarity	NPD9268	Approved
0.6667	Remote Similarity	NPD2629	Approved
0.6667	Remote Similarity	NPD5033	Approved
0.6667	Remote Similarity	NPD8434	Phase 2
0.6667	Remote Similarity	NPD5494	Approved
0.6667	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5038	Approved
0.6667	Remote Similarity	NPD7239	Suspended
0.6667	Remote Similarity	NPD5037	Approved
0.6648	Remote Similarity	NPD7282	Approved
0.6645	Remote Similarity	NPD7961	Discontinued
0.6643	Remote Similarity	NPD7610	Discontinued
0.6642	Remote Similarity	NPD1932	Approved
0.6641	Remote Similarity	NPD1809	Phase 2
0.663	Remote Similarity	NPD6779	Approved
0.663	Remote Similarity	NPD6777	Approved
0.663	Remote Similarity	NPD6782	Approved
0.663	Remote Similarity	NPD6781	Approved
0.663	Remote Similarity	NPD6778	Approved
0.663	Remote Similarity	NPD6780	Approved
0.663	Remote Similarity	NPD6776	Approved
0.6629	Remote Similarity	NPD5032	Approved
0.6625	Remote Similarity	NPD1511	Approved
0.6621	Remote Similarity	NPD1778	Approved
0.662	Remote Similarity	NPD3317	Approved
0.6619	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.6617	Remote Similarity	NPD3020	Approved
0.6615	Remote Similarity	NPD845	Approved
0.6612	Remote Similarity	NPD7700	Phase 2
0.6612	Remote Similarity	NPD7699	Phase 2
0.661	Remote Similarity	NPD5036	Approved
0.6606	Remote Similarity	NPD37	Approved
0.6606	Remote Similarity	NPD6844	Discontinued
0.6606	Remote Similarity	NPD1934	Approved
0.6604	Remote Similarity	NPD7910	Clinical (unspecified phase)
0.6603	Remote Similarity	NPD2531	Phase 2

Structure

NPC472308 OpenBabel07101719242D 23 25 0 0 1 0 0 0 0 0999 V2000 -3.4641 -2.0000 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 1.3660 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 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 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 -2.5981 -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 -0.8660 -1.5000 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 -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 -2.5981 -0.5000 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 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 C 0 0 1 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 -2.0000 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 0.8660 3.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 19 2 0 0 0 0 11 14 2 0 0 0 0 11 20 1 0 0 0 0 12 17 1 6 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 17 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 2 1 6 0 0 0 18 3 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3358079
ZINC

Physicochemical Properties

Molecular Weight:	318.15
ALogP:	-0.4971
MLogP:	2.89
XLogP:	1.76
# Rotatable Bonds:	7
Polar Surface Area:	94.83
# H-Bond Aceptor:	3
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	23

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