NPASS Natural Product

Natural Product: NPC4170

Natural Product ID:	NPC4170
Common Name:	Celaphanol A
IUPAC Name:	(4aR)-6,7,10-trihydroxy-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one
Synonyms:
Molecular Formula:	C17H20O4
Standard InCHIKey:	MLGLJFWISHCOAE-QGZVFWFLSA-N
Standard InCHI:	InChI=1S/C17H20O4/c1-16(2)5-4-6-17(3)10-8-12(19)11(18)7-9(10)13(20)14(21)15(16)17/h7-8,18-19,21H,4-6H2,1-3H3/t17-/m1/s1
Canonical SMILES:	OC1=C2C(C)(C)CCC[C@@]2(c2c(C1=O)cc(O)c(c2)O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO12822	Celastrus stephanotifolius	Species	Celastraceae	Eukaryota	HerDing*
NPO6349	Celastrus orbiculatus	Species	Celastraceae	Eukaryota	HerDing*
NPO12822	Celastrus stephanotifolius	Species	Celastraceae	Eukaryota	TCMID*
NPO6349	Celastrus orbiculatus	Species	Celastraceae	Eukaryota	TCMID*

Biological Activity

Activity Type	# Activity
IC50	2
Others	2

Activity Type	# Activity
Cell Line	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	18200	nM	11809076
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	32600	nM	11809076
NPT681	Cell Line	PC-12	Rattus norvegicus	Activity	=	76.9	%	23421714
NPT681	Cell Line	PC-12	Rattus norvegicus	Activity	=	66.4	%	23421714

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 NPC4170 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	253
0.1-0.2	1202
0.2-0.3	2090
0.3-0.4	4951
0.4-0.5	7838
0.5-0.6	4370
0.6-0.7	6949
0.7-0.8	3027
0.8-0.85	146
0.85-0.9	58
0.9-0.95	5
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.947	High Similarity	NPC230811
0.937	High Similarity	NPC324209
0.9091	High Similarity	NPC138472
0.9051	High Similarity	NPC248068
0.903	High Similarity	NPC7464
0.8963	High Similarity	NPC277559
0.8947	High Similarity	NPC111845
0.8905	High Similarity	NPC471853
0.8897	High Similarity	NPC473479
0.8897	High Similarity	NPC91887
0.8897	High Similarity	NPC5014
0.8897	High Similarity	NPC289358
0.8897	High Similarity	NPC50615
0.8897	High Similarity	NPC165191
0.8897	High Similarity	NPC28592
0.8897	High Similarity	NPC473779
0.8897	High Similarity	NPC469857
0.8897	High Similarity	NPC477849
0.8897	High Similarity	NPC157284
0.8897	High Similarity	NPC51531
0.8897	High Similarity	NPC42384
0.8897	High Similarity	NPC23667
0.8897	High Similarity	NPC149773
0.8897	High Similarity	NPC46242
0.8897	High Similarity	NPC297797
0.8897	High Similarity	NPC114333
0.8897	High Similarity	NPC245760
0.8855	High Similarity	NPC234175
0.8832	High Similarity	NPC294330
0.8824	High Similarity	NPC49911
0.8788	High Similarity	NPC171460
0.8777	High Similarity	NPC291078
0.8768	High Similarity	NPC470035
0.8768	High Similarity	NPC473527
0.8759	High Similarity	NPC471974
0.8759	High Similarity	NPC469681
0.8759	High Similarity	NPC469680
0.8702	High Similarity	NPC15837
0.8702	High Similarity	NPC254492
0.8686	High Similarity	NPC264022
0.8676	High Similarity	NPC153088
0.8643	High Similarity	NPC471971
0.8643	High Similarity	NPC469855
0.8643	High Similarity	NPC184935
0.8643	High Similarity	NPC30846
0.8643	High Similarity	NPC471972
0.8636	High Similarity	NPC72667
0.8623	High Similarity	NPC61398
0.8623	High Similarity	NPC416
0.8592	High Similarity	NPC258856
0.8582	High Similarity	NPC117609
0.8551	High Similarity	NPC147418
0.8529	High Similarity	NPC294226
0.8527	High Similarity	NPC294361
0.8527	High Similarity	NPC236520
0.8521	High Similarity	NPC145301
0.8521	High Similarity	NPC8493
0.8521	High Similarity	NPC144247
0.8521	High Similarity	NPC469856
0.8521	High Similarity	NPC294679
0.8521	High Similarity	NPC469375
0.8521	High Similarity	NPC469854
0.85	High Similarity	NPC476534
0.8496	Intermediate Similarity	NPC69424
0.8496	Intermediate Similarity	NPC84672
0.8496	Intermediate Similarity	NPC176130
0.8496	Intermediate Similarity	NPC78364
0.8472	Intermediate Similarity	NPC476821
0.8467	Intermediate Similarity	NPC293454
0.8462	Intermediate Similarity	NPC75295
0.8444	Intermediate Similarity	NPC108129
0.8425	Intermediate Similarity	NPC48949
0.8417	Intermediate Similarity	NPC475957
0.8417	Intermediate Similarity	NPC290030
0.8409	Intermediate Similarity	NPC199273
0.8409	Intermediate Similarity	NPC15127
0.8406	Intermediate Similarity	NPC258502
0.8403	Intermediate Similarity	NPC471970
0.8403	Intermediate Similarity	NPC273798
0.8397	Intermediate Similarity	NPC91478
0.8394	Intermediate Similarity	NPC78307
0.8389	Intermediate Similarity	NPC471968
0.838	Intermediate Similarity	NPC192597
0.838	Intermediate Similarity	NPC176030
0.838	Intermediate Similarity	NPC169214
0.838	Intermediate Similarity	NPC141817
0.838	Intermediate Similarity	NPC229218
0.837	Intermediate Similarity	NPC303910
0.8369	Intermediate Similarity	NPC203063
0.8359	Intermediate Similarity	NPC150919
0.8358	Intermediate Similarity	NPC156539
0.8358	Intermediate Similarity	NPC107672
0.8356	Intermediate Similarity	NPC142654
0.8346	Intermediate Similarity	NPC123506
0.8345	Intermediate Similarity	NPC474311
0.8345	Intermediate Similarity	NPC10842
0.8345	Intermediate Similarity	NPC38158
0.8333	Intermediate Similarity	NPC470038
0.8333	Intermediate Similarity	NPC202225
0.8322	Intermediate Similarity	NPC199936
0.8321	Intermediate Similarity	NPC120545
0.8298	Intermediate Similarity	NPC472903
0.8296	Intermediate Similarity	NPC96024
0.8288	Intermediate Similarity	NPC132810
0.8288	Intermediate Similarity	NPC264229
0.8288	Intermediate Similarity	NPC46549
0.8286	Intermediate Similarity	NPC119542
0.8286	Intermediate Similarity	NPC53001
0.8284	Intermediate Similarity	NPC231774
0.8273	Intermediate Similarity	NPC43353
0.8264	Intermediate Similarity	NPC196941
0.8264	Intermediate Similarity	NPC309169
0.8261	Intermediate Similarity	NPC474715
0.8258	Intermediate Similarity	NPC282577
0.8248	Intermediate Similarity	NPC17083
0.8248	Intermediate Similarity	NPC291001
0.8248	Intermediate Similarity	NPC471851
0.8235	Intermediate Similarity	NPC276238
0.8235	Intermediate Similarity	NPC25736
0.8235	Intermediate Similarity	NPC117899
0.8231	Intermediate Similarity	NPC237441
0.8227	Intermediate Similarity	NPC87723
0.8222	Intermediate Similarity	NPC471530
0.8219	Intermediate Similarity	NPC52692
0.8219	Intermediate Similarity	NPC58373
0.8214	Intermediate Similarity	NPC194764
0.8214	Intermediate Similarity	NPC65005
0.8214	Intermediate Similarity	NPC264112
0.8207	Intermediate Similarity	NPC225351
0.8201	Intermediate Similarity	NPC12070
0.8194	Intermediate Similarity	NPC238629
0.8182	Intermediate Similarity	NPC154696
0.8182	Intermediate Similarity	NPC92079
0.8182	Intermediate Similarity	NPC472904
0.8176	Intermediate Similarity	NPC58310
0.8176	Intermediate Similarity	NPC295977
0.8175	Intermediate Similarity	NPC27659
0.8162	Intermediate Similarity	NPC193203
0.8162	Intermediate Similarity	NPC3009
0.8156	Intermediate Similarity	NPC36868
0.8156	Intermediate Similarity	NPC471152
0.8151	Intermediate Similarity	NPC136878
0.8148	Intermediate Similarity	NPC3224
0.8143	Intermediate Similarity	NPC249272
0.8143	Intermediate Similarity	NPC129752
0.8143	Intermediate Similarity	NPC283088
0.8143	Intermediate Similarity	NPC14377
0.8143	Intermediate Similarity	NPC103082
0.814	Intermediate Similarity	NPC277394
0.814	Intermediate Similarity	NPC61062
0.814	Intermediate Similarity	NPC299252
0.8138	Intermediate Similarity	NPC29932
0.8134	Intermediate Similarity	NPC474766
0.8133	Intermediate Similarity	NPC127172
0.8129	Intermediate Similarity	NPC114183
0.8129	Intermediate Similarity	NPC477139
0.8125	Intermediate Similarity	NPC201297
0.8125	Intermediate Similarity	NPC308572
0.8121	Intermediate Similarity	NPC472838
0.8121	Intermediate Similarity	NPC124842
0.8121	Intermediate Similarity	NPC221249
0.8121	Intermediate Similarity	NPC306011
0.812	Intermediate Similarity	NPC164947
0.8116	Intermediate Similarity	NPC18798
0.8116	Intermediate Similarity	NPC243305
0.8102	Intermediate Similarity	NPC470747
0.8102	Intermediate Similarity	NPC99731
0.8099	Intermediate Similarity	NPC474640
0.8099	Intermediate Similarity	NPC475757
0.8099	Intermediate Similarity	NPC141368
0.8095	Intermediate Similarity	NPC5568
0.8085	Intermediate Similarity	NPC156307
0.8085	Intermediate Similarity	NPC471670
0.8085	Intermediate Similarity	NPC315275
0.8079	Intermediate Similarity	NPC234485
0.8071	Intermediate Similarity	NPC282780
0.8071	Intermediate Similarity	NPC204582
0.8071	Intermediate Similarity	NPC166480
0.8071	Intermediate Similarity	NPC270899
0.8071	Intermediate Similarity	NPC50924
0.8069	Intermediate Similarity	NPC50954
0.806	Intermediate Similarity	NPC273683
0.8058	Intermediate Similarity	NPC135801
0.8054	Intermediate Similarity	NPC280295
0.8054	Intermediate Similarity	NPC470037
0.8042	Intermediate Similarity	NPC242994
0.8042	Intermediate Similarity	NPC138099
0.8039	Intermediate Similarity	NPC245891
0.8039	Intermediate Similarity	NPC104876
0.8029	Intermediate Similarity	NPC229894
0.8029	Intermediate Similarity	NPC24869
0.8028	Intermediate Similarity	NPC471905
0.8027	Intermediate Similarity	NPC476535
0.8015	Intermediate Similarity	NPC1991
0.8015	Intermediate Similarity	NPC71610
0.8014	Intermediate Similarity	NPC72918
0.8014	Intermediate Similarity	NPC477596
0.8013	Intermediate Similarity	NPC305710
0.8013	Intermediate Similarity	NPC62051
0.8	Intermediate Similarity	NPC144283

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC4170 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	279
0.1-0.2	965
0.2-0.3	1405
0.3-0.4	2656
0.4-0.5	2215
0.5-0.6	1103
0.6-0.7	481
0.7-0.8	54
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8085	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.8058	Intermediate Similarity	NPD943	Approved
0.803	Intermediate Similarity	NPD2932	Approved
0.7958	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7941	Intermediate Similarity	NPD1470	Approved
0.7931	Intermediate Similarity	NPD8166	Discontinued
0.7895	Intermediate Similarity	NPD3019	Approved
0.7838	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD1201	Approved
0.7721	Intermediate Similarity	NPD9269	Phase 2
0.7703	Intermediate Similarity	NPD3300	Phase 2
0.7687	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7533	Intermediate Similarity	NPD7390	Discontinued
0.75	Intermediate Similarity	NPD230	Phase 1
0.7463	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7462	Intermediate Similarity	NPD3022	Approved
0.7462	Intermediate Similarity	NPD3021	Approved
0.7445	Intermediate Similarity	NPD3023	Approved
0.7445	Intermediate Similarity	NPD3026	Approved
0.7426	Intermediate Similarity	NPD3025	Approved
0.7426	Intermediate Similarity	NPD9268	Approved
0.7426	Intermediate Similarity	NPD3024	Approved
0.7415	Intermediate Similarity	NPD5406	Approved
0.7415	Intermediate Similarity	NPD5405	Approved
0.7415	Intermediate Similarity	NPD5408	Approved
0.7415	Intermediate Similarity	NPD5404	Approved
0.7413	Intermediate Similarity	NPD3764	Approved
0.74	Intermediate Similarity	NPD6190	Approved
0.7347	Intermediate Similarity	NPD3299	Clinical (unspecified phase)
0.7342	Intermediate Similarity	NPD3882	Suspended
0.7333	Intermediate Similarity	NPD4628	Phase 3
0.7325	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7324	Intermediate Similarity	NPD9494	Approved
0.732	Intermediate Similarity	NPD1512	Approved
0.7222	Intermediate Similarity	NPD6232	Discontinued
0.7215	Intermediate Similarity	NPD2801	Approved
0.7215	Intermediate Similarity	NPD1465	Phase 2
0.7214	Intermediate Similarity	NPD3972	Approved
0.7195	Intermediate Similarity	NPD7473	Discontinued
0.719	Intermediate Similarity	NPD1511	Approved
0.7185	Intermediate Similarity	NPD5951	Approved
0.7176	Intermediate Similarity	NPD9265	Clinical (unspecified phase)
0.7163	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD1934	Approved
0.7143	Intermediate Similarity	NPD3092	Approved
0.7125	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD6663	Approved
0.7101	Intermediate Similarity	NPD3534	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD5736	Approved
0.7063	Intermediate Similarity	NPD3094	Phase 2
0.7032	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.703	Intermediate Similarity	NPD6166	Phase 2
0.703	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.703	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7018	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD7163	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD3750	Approved
0.6993	Remote Similarity	NPD7003	Approved
0.6992	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6978	Remote Similarity	NPD3091	Approved
0.6978	Remote Similarity	NPD9545	Approved
0.6968	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6962	Remote Similarity	NPD7458	Discontinued
0.6962	Remote Similarity	NPD3226	Approved
0.6959	Remote Similarity	NPD3620	Phase 2
0.6959	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD6100	Approved
0.6954	Remote Similarity	NPD6099	Approved
0.6928	Remote Similarity	NPD2800	Approved
0.6928	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD1755	Approved
0.6918	Remote Similarity	NPD7028	Phase 2
0.6918	Remote Similarity	NPD6599	Discontinued
0.6908	Remote Similarity	NPD2346	Discontinued
0.6905	Remote Similarity	NPD5844	Phase 1
0.6894	Remote Similarity	NPD7819	Suspended
0.6887	Remote Similarity	NPD1510	Phase 2
0.6883	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6882	Remote Similarity	NPD5031	Approved
0.6882	Remote Similarity	NPD5027	Approved
0.6882	Remote Similarity	NPD5029	Approved
0.6879	Remote Similarity	NPD6273	Approved
0.6879	Remote Similarity	NPD4059	Approved
0.6879	Remote Similarity	NPD8150	Discontinued
0.6871	Remote Similarity	NPD7075	Discontinued
0.6867	Remote Similarity	NPD1607	Approved
0.6863	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6853	Remote Similarity	NPD4878	Approved
0.6852	Remote Similarity	NPD3817	Phase 2
0.6848	Remote Similarity	NPD6959	Discontinued
0.6846	Remote Similarity	NPD1240	Approved
0.6845	Remote Similarity	NPD3818	Discontinued
0.6842	Remote Similarity	NPD2935	Discontinued
0.6838	Remote Similarity	NPD1609	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6829	Remote Similarity	NPD6234	Discontinued
0.6828	Remote Similarity	NPD1164	Approved
0.6815	Remote Similarity	NPD2533	Approved
0.6815	Remote Similarity	NPD2532	Approved
0.6815	Remote Similarity	NPD2534	Approved
0.6813	Remote Similarity	NPD4380	Phase 2
0.6809	Remote Similarity	NPD1651	Approved
0.6797	Remote Similarity	NPD2344	Approved
0.6797	Remote Similarity	NPD1471	Phase 3
0.679	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6782	Remote Similarity	NPD8434	Phase 2
0.6781	Remote Similarity	NPD258	Approved
0.6781	Remote Similarity	NPD257	Approved
0.6776	Remote Similarity	NPD2799	Discontinued
0.6769	Remote Similarity	NPD3020	Approved
0.6765	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD3095	Discontinued
0.6759	Remote Similarity	NPD1876	Approved
0.6759	Remote Similarity	NPD1283	Approved
0.6757	Remote Similarity	NPD7095	Approved
0.6757	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6755	Remote Similarity	NPD6651	Approved
0.675	Remote Similarity	NPD3455	Phase 2
0.6744	Remote Similarity	NPD5026	Approved
0.6744	Remote Similarity	NPD5034	Approved
0.6744	Remote Similarity	NPD36	Approved
0.6744	Remote Similarity	NPD4955	Approved
0.6744	Remote Similarity	NPD5028	Approved
0.6744	Remote Similarity	NPD4954	Approved
0.6728	Remote Similarity	NPD37	Approved
0.6728	Remote Similarity	NPD6801	Discontinued
0.6725	Remote Similarity	NPD6797	Phase 2
0.6719	Remote Similarity	NPD1432	Clinical (unspecified phase)
0.6709	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6692	Remote Similarity	NPD1237	Approved
0.6691	Remote Similarity	NPD4750	Phase 3
0.6691	Remote Similarity	NPD2629	Approved
0.6688	Remote Similarity	NPD7236	Approved
0.6688	Remote Similarity	NPD7266	Discontinued
0.6687	Remote Similarity	NPD5494	Approved
0.6686	Remote Similarity	NPD7251	Discontinued
0.6686	Remote Similarity	NPD5038	Approved
0.6686	Remote Similarity	NPD5030	Phase 2
0.6686	Remote Similarity	NPD5037	Approved
0.6667	Remote Similarity	NPD3748	Approved
0.6667	Remote Similarity	NPD8032	Phase 2
0.6667	Remote Similarity	NPD7074	Phase 3
0.6667	Remote Similarity	NPD2859	Approved
0.6667	Remote Similarity	NPD2798	Approved
0.6667	Remote Similarity	NPD2860	Approved
0.6667	Remote Similarity	NPD5536	Phase 2
0.6647	Remote Similarity	NPD8127	Discontinued
0.6647	Remote Similarity	NPD5032	Approved
0.6647	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6646	Remote Similarity	NPD5978	Approved
0.6646	Remote Similarity	NPD6799	Approved
0.6646	Remote Similarity	NPD5977	Approved
0.6645	Remote Similarity	NPD1549	Phase 2
0.6629	Remote Similarity	NPD5036	Approved
0.6629	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6624	Remote Similarity	NPD2354	Approved
0.6624	Remote Similarity	NPD2309	Approved
0.6624	Remote Similarity	NPD7910	Clinical (unspecified phase)
0.6623	Remote Similarity	NPD826	Approved
0.6623	Remote Similarity	NPD825	Approved
0.6623	Remote Similarity	NPD4060	Phase 1
0.6621	Remote Similarity	NPD1608	Approved
0.661	Remote Similarity	NPD6836	Approved
0.6609	Remote Similarity	NPD5035	Approved
0.6608	Remote Similarity	NPD7054	Approved
0.6606	Remote Similarity	NPD4966	Approved
0.6606	Remote Similarity	NPD4967	Phase 2
0.6606	Remote Similarity	NPD4965	Approved
0.6597	Remote Similarity	NPD4879	Approved
0.659	Remote Similarity	NPD7685	Pre-registration
0.6589	Remote Similarity	NPD2933	Approved
0.6589	Remote Similarity	NPD2934	Approved
0.6581	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6581	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6576	Remote Similarity	NPD2491	Approved
0.6573	Remote Similarity	NPD2490	Approved
0.6573	Remote Similarity	NPD2488	Approved
0.657	Remote Similarity	NPD7472	Approved
0.6568	Remote Similarity	NPD3926	Phase 2
0.6566	Remote Similarity	NPD3749	Approved
0.6561	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6561	Remote Similarity	NPD4110	Phase 3
0.6552	Remote Similarity	NPD1281	Approved
0.6552	Remote Similarity	NPD7808	Phase 3
0.655	Remote Similarity	NPD7228	Approved
0.6549	Remote Similarity	NPD7610	Discontinued
0.6547	Remote Similarity	NPD7635	Approved
0.6545	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6544	Remote Similarity	NPD2342	Discontinued
0.6538	Remote Similarity	NPD1809	Phase 2
0.6536	Remote Similarity	NPD5968	Phase 3
0.6533	Remote Similarity	NPD7008	Discontinued
0.6533	Remote Similarity	NPD3027	Phase 3
0.6528	Remote Similarity	NPD4626	Approved
0.6528	Remote Similarity	NPD1751	Approved
0.6516	Remote Similarity	NPD2796	Approved
0.6512	Remote Similarity	NPD1221	Approved

Structure

CID4170 OpenBabel06191715322D 21 23 0 0 1 0 0 0 0 0999 V2000 -1.5731 2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0579 1.8827 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 -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 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 -1.5000 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 0.8660 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 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 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 O 0 0 0 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 0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 20 2 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 3 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	10016968
ChEMBL	CHEMBL512226
ZINC

Physicochemical Properties

Molecular Weight:	288.14
ALogP:	-0.4521
MLogP:	2.89
XLogP:	3.436
# Rotatable Bonds:	6
Polar Surface Area:	77.76
# H-Bond Aceptor:	2
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	21

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