NPASS Natural Product

Natural Product: NPC227719

Natural Product ID:	NPC227719
Common Name:	Iguestol
IUPAC Name:	(4bS,8aS,9S)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,9-diol
Synonyms:	Iguestol
Molecular Formula:	C21H32O3
Standard InCHIKey:	NYUISWIGTHHXEG-PAXLWEDBSA-N
Standard InCHI:	InChI=1S/C21H32O3/c1-12(2)14-10-13-11-15(22)19-20(3,4)8-7-9-21(19,5)16(13)17(23)18(14)24-6/h10,12,15,19,22-23H,7-9,11H2,1-6H3/t15-,19-,21+/m0/s1
Canonical SMILES:	COc1c(O)c2c(cc1C(C)C)C[C@@H]([C@@H]1[C@]2(C)CCCC1(C)C)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
NPO997	Peltodon longipes	Species	Lamiaceae	Eukaryota	roots	Santa Maria, South Brazil	2007-DEC	PMID[21775156]

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT783	Cell Line	MIA PaCa-2	Homo sapiens	IC50	=	41300	nM	17306980
NPT2	Others	Unspecified		IC50	=	65900	nM	19459643

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 NPC227719 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	290
0.1-0.2	1138
0.2-0.3	2287
0.3-0.4	5294
0.4-0.5	7580
0.5-0.6	3462
0.6-0.7	7340
0.7-0.8	2934
0.8-0.85	485
0.85-0.9	73
0.9-0.95	4
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9767	High Similarity	NPC68292
0.9603	High Similarity	NPC201069
0.938	High Similarity	NPC312341
0.9219	High Similarity	NPC471077
0.9015	High Similarity	NPC321502
0.9015	High Similarity	NPC228843
0.8881	High Similarity	NPC311256
0.8873	High Similarity	NPC183380
0.8872	High Similarity	NPC59239
0.8864	High Similarity	NPC99795
0.8855	High Similarity	NPC307050
0.8855	High Similarity	NPC277458
0.8846	High Similarity	NPC470724
0.8828	High Similarity	NPC471794
0.8797	High Similarity	NPC78575
0.8779	High Similarity	NPC186889
0.8769	High Similarity	NPC266705
0.8769	High Similarity	NPC228771
0.8769	High Similarity	NPC29008
0.8759	High Similarity	NPC114171
0.8759	High Similarity	NPC6300
0.8759	High Similarity	NPC184613
0.8759	High Similarity	NPC230124
0.8741	High Similarity	NPC471942
0.8741	High Similarity	NPC195561
0.8722	High Similarity	NPC143483
0.8714	High Similarity	NPC164183
0.8712	High Similarity	NPC472968
0.869	High Similarity	NPC475227
0.869	High Similarity	NPC200645
0.869	High Similarity	NPC106669
0.8686	High Similarity	NPC56329
0.8686	High Similarity	NPC242715
0.8686	High Similarity	NPC22902
0.8682	High Similarity	NPC152946
0.8681	High Similarity	NPC2745
0.8676	High Similarity	NPC313081
0.8626	High Similarity	NPC4286
0.8626	High Similarity	NPC9067
0.8626	High Similarity	NPC148627
0.8626	High Similarity	NPC470726
0.8626	High Similarity	NPC76119
0.8623	High Similarity	NPC275061
0.8623	High Similarity	NPC220344
0.8623	High Similarity	NPC132804
0.8623	High Similarity	NPC243996
0.8621	High Similarity	NPC157783
0.8613	High Similarity	NPC30632
0.8611	High Similarity	NPC158784
0.8603	High Similarity	NPC125649
0.8603	High Similarity	NPC209199
0.8601	High Similarity	NPC470757
0.8601	High Similarity	NPC212142
0.8593	High Similarity	NPC14224
0.8593	High Similarity	NPC161958
0.8583	High Similarity	NPC471671
0.8582	High Similarity	NPC196193
0.8582	High Similarity	NPC473845
0.8582	High Similarity	NPC133251
0.8582	High Similarity	NPC470727
0.8561	High Similarity	NPC12668
0.8561	High Similarity	NPC308768
0.8552	High Similarity	NPC302915
0.8551	High Similarity	NPC266453
0.8551	High Similarity	NPC230919
0.8551	High Similarity	NPC200935
0.854	High Similarity	NPC158142
0.854	High Similarity	NPC241241
0.854	High Similarity	NPC69029
0.854	High Similarity	NPC108198
0.854	High Similarity	NPC200557
0.854	High Similarity	NPC10314
0.854	High Similarity	NPC294884
0.8538	High Similarity	NPC30462
0.8531	High Similarity	NPC58752
0.8516	High Similarity	NPC469644
0.8511	High Similarity	NPC474104
0.8504	High Similarity	NPC172219
0.8504	High Similarity	NPC304510
0.8496	Intermediate Similarity	NPC165045
0.8496	Intermediate Similarity	NPC118533
0.8496	Intermediate Similarity	NPC21563
0.8496	Intermediate Similarity	NPC476536
0.8493	Intermediate Similarity	NPC325860
0.8489	Intermediate Similarity	NPC76032
0.8489	Intermediate Similarity	NPC218131
0.8489	Intermediate Similarity	NPC132723
0.8489	Intermediate Similarity	NPC243759
0.8489	Intermediate Similarity	NPC105847
0.8478	Intermediate Similarity	NPC29799
0.8478	Intermediate Similarity	NPC143139
0.8478	Intermediate Similarity	NPC263367
0.8478	Intermediate Similarity	NPC156502
0.8478	Intermediate Similarity	NPC54743
0.8478	Intermediate Similarity	NPC477939
0.8478	Intermediate Similarity	NPC202846
0.8478	Intermediate Similarity	NPC10737
0.8478	Intermediate Similarity	NPC177160
0.8478	Intermediate Similarity	NPC209985
0.8473	Intermediate Similarity	NPC471693
0.8472	Intermediate Similarity	NPC303013
0.8472	Intermediate Similarity	NPC473876
0.8472	Intermediate Similarity	NPC179809
0.8472	Intermediate Similarity	NPC159697
0.8472	Intermediate Similarity	NPC474940
0.8472	Intermediate Similarity	NPC130959
0.8472	Intermediate Similarity	NPC474795
0.8467	Intermediate Similarity	NPC193026
0.8467	Intermediate Similarity	NPC187616
0.8467	Intermediate Similarity	NPC49603
0.8467	Intermediate Similarity	NPC478085
0.8462	Intermediate Similarity	NPC474115
0.8456	Intermediate Similarity	NPC85595
0.845	Intermediate Similarity	NPC135467
0.845	Intermediate Similarity	NPC260832
0.844	Intermediate Similarity	NPC186033
0.844	Intermediate Similarity	NPC183709
0.844	Intermediate Similarity	NPC175838
0.8433	Intermediate Similarity	NPC23012
0.8429	Intermediate Similarity	NPC234568
0.8429	Intermediate Similarity	NPC198038
0.8425	Intermediate Similarity	NPC38893
0.8425	Intermediate Similarity	NPC308311
0.8425	Intermediate Similarity	NPC477137
0.8417	Intermediate Similarity	NPC3072
0.8417	Intermediate Similarity	NPC86605
0.8417	Intermediate Similarity	NPC46277
0.8417	Intermediate Similarity	NPC156948
0.8417	Intermediate Similarity	NPC151656
0.8417	Intermediate Similarity	NPC301765
0.8417	Intermediate Similarity	NPC266006
0.8414	Intermediate Similarity	NPC181452
0.8414	Intermediate Similarity	NPC220006
0.8406	Intermediate Similarity	NPC256262
0.8406	Intermediate Similarity	NPC252343
0.8403	Intermediate Similarity	NPC474397
0.8397	Intermediate Similarity	NPC85488
0.8394	Intermediate Similarity	NPC170185
0.8392	Intermediate Similarity	NPC272619
0.8392	Intermediate Similarity	NPC90645
0.8392	Intermediate Similarity	NPC309169
0.8392	Intermediate Similarity	NPC472457
0.8392	Intermediate Similarity	NPC286245
0.8392	Intermediate Similarity	NPC196941
0.8385	Intermediate Similarity	NPC207613
0.8382	Intermediate Similarity	NPC15543
0.838	Intermediate Similarity	NPC469630
0.8372	Intermediate Similarity	NPC310338
0.8372	Intermediate Similarity	NPC281298
0.837	Intermediate Similarity	NPC212015
0.837	Intermediate Similarity	NPC475875
0.8369	Intermediate Similarity	NPC265075
0.8369	Intermediate Similarity	NPC35216
0.8369	Intermediate Similarity	NPC472089
0.8359	Intermediate Similarity	NPC164386
0.8359	Intermediate Similarity	NPC16030
0.8358	Intermediate Similarity	NPC106511
0.8358	Intermediate Similarity	NPC252131
0.8358	Intermediate Similarity	NPC5428
0.8357	Intermediate Similarity	NPC29868
0.8357	Intermediate Similarity	NPC471183
0.8357	Intermediate Similarity	NPC212942
0.8357	Intermediate Similarity	NPC79622
0.8356	Intermediate Similarity	NPC214326
0.8356	Intermediate Similarity	NPC260781
0.8356	Intermediate Similarity	NPC9933
0.8356	Intermediate Similarity	NPC218041
0.8356	Intermediate Similarity	NPC469707
0.8356	Intermediate Similarity	NPC225815
0.8356	Intermediate Similarity	NPC182368
0.8356	Intermediate Similarity	NPC185955
0.8356	Intermediate Similarity	NPC145979
0.8356	Intermediate Similarity	NPC469706
0.8346	Intermediate Similarity	NPC35797
0.8346	Intermediate Similarity	NPC124030
0.8346	Intermediate Similarity	NPC192948
0.8345	Intermediate Similarity	NPC77861
0.8345	Intermediate Similarity	NPC291326
0.8345	Intermediate Similarity	NPC117788
0.8345	Intermediate Similarity	NPC133025
0.8345	Intermediate Similarity	NPC474856
0.8345	Intermediate Similarity	NPC474834
0.8345	Intermediate Similarity	NPC290902
0.8333	Intermediate Similarity	NPC112251
0.8333	Intermediate Similarity	NPC141023
0.8333	Intermediate Similarity	NPC160697
0.8333	Intermediate Similarity	NPC260397
0.8333	Intermediate Similarity	NPC233980
0.8333	Intermediate Similarity	NPC280704
0.8333	Intermediate Similarity	NPC317869
0.8322	Intermediate Similarity	NPC253015
0.8322	Intermediate Similarity	NPC50250
0.8322	Intermediate Similarity	NPC473108
0.8322	Intermediate Similarity	NPC469795
0.8322	Intermediate Similarity	NPC471065
0.8321	Intermediate Similarity	NPC184651
0.8321	Intermediate Similarity	NPC324571
0.8321	Intermediate Similarity	NPC113865
0.8321	Intermediate Similarity	NPC303144
0.8321	Intermediate Similarity	NPC262156

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC227719 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	285
0.1-0.2	896
0.2-0.3	1561
0.3-0.4	2661
0.4-0.5	1923
0.5-0.6	1026
0.6-0.7	663
0.7-0.8	140
0.8-0.85	4
0.85-0.9	0
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9015	High Similarity	NPD3619	Clinical (unspecified phase)
0.9015	High Similarity	NPD3620	Phase 2
0.8369	Intermediate Similarity	NPD6674	Discontinued
0.8129	Intermediate Similarity	NPD5735	Approved
0.8102	Intermediate Similarity	NPD3027	Phase 3
0.8015	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7914	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.791	Intermediate Similarity	NPD3092	Approved
0.7891	Intermediate Similarity	NPD228	Approved
0.7872	Intermediate Similarity	NPD3657	Discovery
0.7817	Intermediate Similarity	NPD4097	Suspended
0.7801	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7801	Intermediate Similarity	NPD1613	Approved
0.7801	Intermediate Similarity	NPD4060	Phase 1
0.7794	Intermediate Similarity	NPD5327	Phase 3
0.7794	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7769	Intermediate Similarity	NPD5283	Phase 1
0.7744	Intermediate Similarity	NPD3091	Approved
0.774	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7737	Intermediate Similarity	NPD6696	Suspended
0.7737	Intermediate Similarity	NPD8651	Approved
0.7681	Intermediate Similarity	NPD3094	Phase 2
0.7676	Intermediate Similarity	NPD4140	Approved
0.7673	Intermediate Similarity	NPD27	Approved
0.7673	Intermediate Similarity	NPD2489	Approved
0.763	Intermediate Similarity	NPD4626	Approved
0.7626	Intermediate Similarity	NPD4624	Approved
0.7603	Intermediate Similarity	NPD5763	Approved
0.7603	Intermediate Similarity	NPD5762	Approved
0.76	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.7597	Intermediate Similarity	NPD37	Approved
0.7589	Intermediate Similarity	NPD4625	Phase 3
0.758	Intermediate Similarity	NPD6234	Discontinued
0.7571	Intermediate Similarity	NPD2861	Phase 2
0.7571	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7569	Intermediate Similarity	NPD6353	Approved
0.7556	Intermediate Similarity	NPD1357	Approved
0.7547	Intermediate Similarity	NPD3051	Approved
0.7535	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7519	Intermediate Similarity	NPD7157	Approved
0.7518	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD2970	Approved
0.75	Intermediate Similarity	NPD2969	Approved
0.7469	Intermediate Similarity	NPD7228	Approved
0.7463	Intermediate Similarity	NPD7340	Approved
0.7462	Intermediate Similarity	NPD3022	Approved
0.7462	Intermediate Similarity	NPD3021	Approved
0.7452	Intermediate Similarity	NPD4967	Phase 2
0.7452	Intermediate Similarity	NPD4966	Approved
0.7452	Intermediate Similarity	NPD4965	Approved
0.7426	Intermediate Similarity	NPD5691	Approved
0.7424	Intermediate Similarity	NPD7635	Approved
0.741	Intermediate Similarity	NPD4749	Approved
0.741	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD4908	Phase 1
0.7391	Intermediate Similarity	NPD3705	Approved
0.7375	Intermediate Similarity	NPD8127	Discontinued
0.7372	Intermediate Similarity	NPD3095	Discontinued
0.7365	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD8166	Discontinued
0.7324	Intermediate Similarity	NPD5736	Approved
0.732	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD2342	Discontinued
0.7303	Intermediate Similarity	NPD7041	Phase 2
0.7303	Intermediate Similarity	NPD7040	Clinical (unspecified phase)
0.7301	Intermediate Similarity	NPD7473	Discontinued
0.7297	Intermediate Similarity	NPD6100	Approved
0.7297	Intermediate Similarity	NPD6099	Approved
0.7296	Intermediate Similarity	NPD7833	Phase 2
0.7296	Intermediate Similarity	NPD7832	Clinical (unspecified phase)
0.7296	Intermediate Similarity	NPD7831	Phase 2
0.7285	Intermediate Similarity	NPD5241	Discontinued
0.7266	Intermediate Similarity	NPD1610	Phase 2
0.7255	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7252	Intermediate Similarity	NPD2684	Approved
0.7239	Intermediate Similarity	NPD1398	Phase 1
0.7234	Intermediate Similarity	NPD1283	Approved
0.7222	Intermediate Similarity	NPD6232	Discontinued
0.7222	Intermediate Similarity	NPD7095	Approved
0.7219	Intermediate Similarity	NPD7003	Approved
0.7219	Intermediate Similarity	NPD6331	Phase 2
0.7219	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD4110	Phase 3
0.7212	Intermediate Similarity	NPD5844	Phase 1
0.7202	Intermediate Similarity	NPD7311	Approved
0.7202	Intermediate Similarity	NPD4577	Approved
0.7202	Intermediate Similarity	NPD7310	Approved
0.7202	Intermediate Similarity	NPD4578	Approved
0.7202	Intermediate Similarity	NPD7313	Approved
0.7202	Intermediate Similarity	NPD7312	Approved
0.7192	Intermediate Similarity	NPD2238	Phase 2
0.7176	Intermediate Similarity	NPD4663	Approved
0.7174	Intermediate Similarity	NPD1651	Approved
0.717	Intermediate Similarity	NPD2563	Approved
0.717	Intermediate Similarity	NPD2560	Approved
0.7164	Intermediate Similarity	NPD7843	Approved
0.716	Intermediate Similarity	NPD7309	Approved
0.7152	Intermediate Similarity	NPD5177	Phase 3
0.7152	Intermediate Similarity	NPD3060	Approved
0.7135	Intermediate Similarity	NPD7906	Approved
0.7132	Intermediate Similarity	NPD6671	Approved
0.7123	Intermediate Similarity	NPD6663	Approved
0.7122	Intermediate Similarity	NPD3019	Approved
0.7122	Intermediate Similarity	NPD4059	Approved
0.7117	Intermediate Similarity	NPD6071	Discontinued
0.7111	Intermediate Similarity	NPD4869	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD4628	Phase 3
0.7101	Intermediate Similarity	NPD7741	Discontinued
0.7099	Intermediate Similarity	NPD4666	Phase 3
0.7093	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD3018	Phase 2
0.7075	Intermediate Similarity	NPD1558	Phase 1
0.707	Intermediate Similarity	NPD7458	Discontinued
0.7068	Intermediate Similarity	NPD4750	Phase 3
0.7063	Intermediate Similarity	NPD1809	Phase 2
0.7059	Intermediate Similarity	NPD2677	Approved
0.7055	Intermediate Similarity	NPD7985	Registered
0.7055	Intermediate Similarity	NPD7199	Phase 2
0.7055	Intermediate Similarity	NPD5110	Phase 2
0.7055	Intermediate Similarity	NPD5111	Phase 2
0.7055	Intermediate Similarity	NPD5109	Approved
0.7052	Intermediate Similarity	NPD2490	Approved
0.7052	Intermediate Similarity	NPD2488	Approved
0.7047	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7047	Intermediate Similarity	NPD4536	Approved
0.7047	Intermediate Similarity	NPD4538	Approved
0.7045	Intermediate Similarity	NPD290	Approved
0.7044	Intermediate Similarity	NPD1934	Approved
0.7037	Intermediate Similarity	NPD5709	Phase 3
0.7032	Intermediate Similarity	NPD7446	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD3645	Discontinued
0.7032	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7027	Intermediate Similarity	NPD6355	Discontinued
0.7021	Intermediate Similarity	NPD1281	Approved
0.702	Intermediate Similarity	NPD7266	Discontinued
0.7014	Intermediate Similarity	NPD6584	Phase 3
0.7007	Intermediate Similarity	NPD2674	Phase 3
0.7007	Intermediate Similarity	NPD8032	Phase 2
0.7	Intermediate Similarity	NPD6516	Phase 2
0.7	Intermediate Similarity	NPD5126	Approved
0.7	Intermediate Similarity	NPD2932	Approved
0.7	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD5846	Approved
0.7	Intermediate Similarity	NPD5125	Phase 3
0.6993	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6987	Remote Similarity	NPD6273	Approved
0.6985	Remote Similarity	NPD7159	Clinical (unspecified phase)
0.6982	Remote Similarity	NPD7240	Approved
0.6978	Remote Similarity	NPD1548	Phase 1
0.6974	Remote Similarity	NPD7037	Approved
0.6972	Remote Similarity	NPD2233	Approved
0.6972	Remote Similarity	NPD2232	Approved
0.6972	Remote Similarity	NPD2230	Approved
0.6963	Remote Similarity	NPD6124	Clinical (unspecified phase)
0.6962	Remote Similarity	NPD4005	Discontinued
0.6954	Remote Similarity	NPD2438	Suspended
0.6948	Remote Similarity	NPD5084	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD5699	Approved
0.6939	Remote Similarity	NPD3145	Approved
0.6939	Remote Similarity	NPD6812	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD3144	Approved
0.6939	Remote Similarity	NPD6798	Discontinued
0.6939	Remote Similarity	NPD7294	Phase 1
0.6937	Remote Similarity	NPD5722	Discontinued
0.6933	Remote Similarity	NPD6111	Discontinued
0.6933	Remote Similarity	NPD6896	Approved
0.6933	Remote Similarity	NPD6895	Approved
0.6928	Remote Similarity	NPD4237	Approved
0.6928	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD6166	Phase 2
0.6928	Remote Similarity	NPD4236	Phase 3
0.6928	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD2898	Approved
0.6923	Remote Similarity	NPD1669	Approved
0.6923	Remote Similarity	NPD1754	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD2983	Phase 2
0.6923	Remote Similarity	NPD2982	Phase 2
0.6919	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD7028	Phase 2
0.6914	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD4581	Clinical (unspecified phase)
0.6906	Remote Similarity	NPD5536	Phase 2
0.6899	Remote Similarity	NPD3020	Approved
0.6899	Remote Similarity	NPD1653	Approved
0.6894	Remote Similarity	NPD5929	Approved
0.6894	Remote Similarity	NPD6818	Clinical (unspecified phase)
0.6887	Remote Similarity	NPD7743	Approved
0.6887	Remote Similarity	NPD5588	Approved
0.6887	Remote Similarity	NPD7742	Approved
0.6887	Remote Similarity	NPD5960	Phase 3
0.6883	Remote Similarity	NPD6658	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD1778	Approved
0.6879	Remote Similarity	NPD6090	Discontinued
0.6875	Remote Similarity	NPD4772	Phase 2
0.6875	Remote Similarity	NPD288	Approved
0.6875	Remote Similarity	NPD4773	Phase 2
0.6867	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD4579	Clinical (unspecified phase)

Structure

NPC227719 OpenBabel07101718182D 24 26 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 2.7321 -0.0000 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 -0.8660 -0.5000 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 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 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 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 0.8660 1.5000 0.0000 C 0 0 1 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 -0.0000 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 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 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 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 1 12 1 0 0 0 0 2 12 1 0 0 0 0 3 20 1 0 0 0 0 4 20 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 22 1 6 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 1 0 0 0 21 5 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	56666273
ChEMBL	CHEMBL1813344
ZINC

Physicochemical Properties

Molecular Weight:	332.24
ALogP:	0.5048
MLogP:	3.44
XLogP:	5.471
# Rotatable Bonds:	10
Polar Surface Area:	49.69
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	24

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