NPASS Natural Product

Natural Product: NPC327410

Natural Product ID:	NPC327410
Common Name:	Pterolinus Hb
IUPAC Name:	4-hydroxy-2-[(1S)-1-(3-hydroxy-4-methoxyphenyl)prop-2-enyl]-5-methoxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one
Synonyms:	Pterolinus Ha; Pterolinus Hb
Molecular Formula:	C20H22O6
Standard InCHIKey:	YIMDSLZENLJYDM-PVCZSOGJSA-N
Standard InCHI:	InChI=1S/C20H22O6/c1-5-14(13-6-7-18(25-3)17(23)8-13)15-11-20(24,10-12(2)21)19(26-4)9-16(15)22/h5-9,11,14,23-24H,1,10H2,2-4H3/t14-,20?/m0/s1
Canonical SMILES:	COC1=CC(=O)C(=CC1(O)CC(=O)C)[C@H](c1ccc(c(c1)O)OC)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
NPO1087	Pterocarpus santalinus	Species	Fabaceae	Eukaryota	Heartwood	India		PMID[21488654]
NPO1087	Pterocarpus santalinus	Species	Fabaceae	Eukaryota	heartwood			PMID[21488654]

Biological Activity

Activity Type	# Activity
IC50	3
Others	4

Activity Type	# Activity
Cell Line	3
Others	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT81	Cell Line	A549	Homo sapiens	IC50	=	3.97	ug/ml	21488654
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	2.85	ug/ml	21488654
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	3.65	ug/ml	21488654
NPT2	Others	Unspecified		Inhibition	=	29.44	%	21488654
NPT2	Others	Unspecified		Inhibition	=	34.15	%	21488654
NPT2	Others	Unspecified		Inhibition	=	19.53	%	21488654
NPT2	Others	Unspecified		Inhibition	=	2.84	%	21488654

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 NPC327410 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	218
0.1-0.2	1107
0.2-0.3	2105
0.3-0.4	4690
0.4-0.5	8147
0.5-0.6	2689
0.6-0.7	5895
0.7-0.8	5523
0.8-0.85	393
0.85-0.9	85
0.9-0.95	37
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9457	High Similarity	NPC239302
0.9302	High Similarity	NPC172673
0.9225	High Similarity	NPC304622
0.9219	High Similarity	NPC5018
0.9219	High Similarity	NPC123228
0.9219	High Similarity	NPC151167
0.9219	High Similarity	NPC276466
0.9219	High Similarity	NPC123722
0.9206	High Similarity	NPC164778
0.9206	High Similarity	NPC257976
0.9206	High Similarity	NPC242372
0.9206	High Similarity	NPC4181
0.9141	High Similarity	NPC84076
0.9141	High Similarity	NPC90128
0.9141	High Similarity	NPC179777
0.9141	High Similarity	NPC303680
0.9134	High Similarity	NPC312404
0.9134	High Similarity	NPC273686
0.9127	High Similarity	NPC286573
0.9127	High Similarity	NPC114298
0.907	High Similarity	NPC12022
0.907	High Similarity	NPC20287
0.907	High Similarity	NPC20404
0.907	High Similarity	NPC293641
0.9062	High Similarity	NPC257589
0.9062	High Similarity	NPC53305
0.9055	High Similarity	NPC163083
0.9048	High Similarity	NPC201777
0.9008	High Similarity	NPC275724
0.9008	High Similarity	NPC137427
0.9008	High Similarity	NPC244246
0.9008	High Similarity	NPC123196
0.9008	High Similarity	NPC215941
0.9008	High Similarity	NPC311419
0.9008	High Similarity	NPC65935
0.9008	High Similarity	NPC319282
0.9	High Similarity	NPC278308
0.8992	High Similarity	NPC127937
0.8992	High Similarity	NPC92207
0.8986	High Similarity	NPC239608
0.8986	High Similarity	NPC46161
0.8971	High Similarity	NPC322021
0.8968	High Similarity	NPC158949
0.8905	High Similarity	NPC82336
0.8905	High Similarity	NPC78987
0.8889	High Similarity	NPC90431
0.8872	High Similarity	NPC50763
0.8864	High Similarity	NPC142985
0.8864	High Similarity	NPC195292
0.8855	High Similarity	NPC226661
0.8846	High Similarity	NPC276014
0.8841	High Similarity	NPC472410
0.8832	High Similarity	NPC474784
0.881	High Similarity	NPC299406
0.8797	High Similarity	NPC469480
0.8779	High Similarity	NPC32163
0.8779	High Similarity	NPC16651
0.8777	High Similarity	NPC141817
0.8777	High Similarity	NPC169214
0.8777	High Similarity	NPC176030
0.8777	High Similarity	NPC192597
0.8777	High Similarity	NPC229218
0.876	High Similarity	NPC229084
0.876	High Similarity	NPC160900
0.876	High Similarity	NPC18984
0.876	High Similarity	NPC106659
0.876	High Similarity	NPC244876
0.8741	High Similarity	NPC300776
0.8741	High Similarity	NPC68779
0.8741	High Similarity	NPC5310
0.8741	High Similarity	NPC237441
0.8741	High Similarity	NPC4982
0.8741	High Similarity	NPC176814
0.8722	High Similarity	NPC66905
0.8714	High Similarity	NPC209085
0.8714	High Similarity	NPC46880
0.8714	High Similarity	NPC224884
0.8705	High Similarity	NPC84273
0.869	High Similarity	NPC327225
0.8676	High Similarity	NPC470990
0.8676	High Similarity	NPC113295
0.8672	High Similarity	NPC60962
0.8672	High Similarity	NPC109083
0.8672	High Similarity	NPC224814
0.8672	High Similarity	NPC189844
0.8672	High Similarity	NPC14007
0.8672	High Similarity	NPC269843
0.8671	High Similarity	NPC474903
0.8662	High Similarity	NPC476359
0.8662	High Similarity	NPC476338
0.8662	High Similarity	NPC30720
0.8652	High Similarity	NPC53884
0.8652	High Similarity	NPC258671
0.8643	High Similarity	NPC11314
0.863	High Similarity	NPC305710
0.8626	High Similarity	NPC280767
0.8626	High Similarity	NPC3221
0.8605	High Similarity	NPC177291
0.8605	High Similarity	NPC194416
0.8603	High Similarity	NPC471110
0.8594	High Similarity	NPC227217
0.8594	High Similarity	NPC165133
0.8594	High Similarity	NPC232316
0.8594	High Similarity	NPC95614
0.8594	High Similarity	NPC56214
0.8594	High Similarity	NPC242885
0.8594	High Similarity	NPC117780
0.8582	High Similarity	NPC304956
0.8571	High Similarity	NPC268317
0.8552	High Similarity	NPC178048
0.8542	High Similarity	NPC55327
0.854	High Similarity	NPC152209
0.854	High Similarity	NPC204592
0.8531	High Similarity	NPC299090
0.8531	High Similarity	NPC283081
0.8531	High Similarity	NPC143892
0.8531	High Similarity	NPC221383
0.8529	High Similarity	NPC475468
0.8516	High Similarity	NPC281298
0.8516	High Similarity	NPC310338
0.85	High Similarity	NPC51681
0.85	High Similarity	NPC28398
0.8496	Intermediate Similarity	NPC64948
0.8493	Intermediate Similarity	NPC144283
0.8489	Intermediate Similarity	NPC325625
0.8489	Intermediate Similarity	NPC284409
0.8473	Intermediate Similarity	NPC474691
0.8472	Intermediate Similarity	NPC1580
0.8462	Intermediate Similarity	NPC73416
0.8462	Intermediate Similarity	NPC38996
0.8462	Intermediate Similarity	NPC160777
0.8462	Intermediate Similarity	NPC472560
0.8462	Intermediate Similarity	NPC160380
0.8451	Intermediate Similarity	NPC16353
0.8451	Intermediate Similarity	NPC50954
0.8444	Intermediate Similarity	NPC477694
0.8444	Intermediate Similarity	NPC477705
0.844	Intermediate Similarity	NPC31751
0.844	Intermediate Similarity	NPC253481
0.844	Intermediate Similarity	NPC253722
0.8438	Intermediate Similarity	NPC470626
0.8425	Intermediate Similarity	NPC472279
0.8421	Intermediate Similarity	NPC120225
0.8421	Intermediate Similarity	NPC213552
0.8409	Intermediate Similarity	NPC146886
0.8409	Intermediate Similarity	NPC60517
0.8409	Intermediate Similarity	NPC20443
0.8406	Intermediate Similarity	NPC139519
0.8406	Intermediate Similarity	NPC252343
0.8397	Intermediate Similarity	NPC86900
0.8397	Intermediate Similarity	NPC85488
0.8392	Intermediate Similarity	NPC223185
0.8392	Intermediate Similarity	NPC207732
0.8392	Intermediate Similarity	NPC142165
0.8385	Intermediate Similarity	NPC98305
0.8382	Intermediate Similarity	NPC477706
0.8378	Intermediate Similarity	NPC25127
0.8378	Intermediate Similarity	NPC474000
0.837	Intermediate Similarity	NPC241354
0.837	Intermediate Similarity	NPC261759
0.8369	Intermediate Similarity	NPC282291
0.8369	Intermediate Similarity	NPC29599
0.8369	Intermediate Similarity	NPC166137
0.8369	Intermediate Similarity	NPC100675
0.8367	Intermediate Similarity	NPC476335
0.8359	Intermediate Similarity	NPC293619
0.8359	Intermediate Similarity	NPC280001
0.8358	Intermediate Similarity	NPC203719
0.8358	Intermediate Similarity	NPC117237
0.8356	Intermediate Similarity	NPC12854
0.8346	Intermediate Similarity	NPC289459
0.8346	Intermediate Similarity	NPC9067
0.8345	Intermediate Similarity	NPC324929
0.8345	Intermediate Similarity	NPC98009
0.8345	Intermediate Similarity	NPC77598
0.8333	Intermediate Similarity	NPC225351
0.8333	Intermediate Similarity	NPC317769
0.8333	Intermediate Similarity	NPC30890
0.8333	Intermediate Similarity	NPC37065
0.8333	Intermediate Similarity	NPC31344
0.8333	Intermediate Similarity	NPC280704
0.8322	Intermediate Similarity	NPC15743
0.8322	Intermediate Similarity	NPC254659
0.8321	Intermediate Similarity	NPC111888
0.8321	Intermediate Similarity	NPC70752
0.8321	Intermediate Similarity	NPC153453
0.8311	Intermediate Similarity	NPC164912
0.831	Intermediate Similarity	NPC52664
0.8309	Intermediate Similarity	NPC339621
0.8309	Intermediate Similarity	NPC233961
0.8309	Intermediate Similarity	NPC280399
0.8299	Intermediate Similarity	NPC475311
0.8299	Intermediate Similarity	NPC475454
0.8299	Intermediate Similarity	NPC473680
0.8299	Intermediate Similarity	NPC473579
0.8299	Intermediate Similarity	NPC31132
0.8298	Intermediate Similarity	NPC4796
0.8298	Intermediate Similarity	NPC289690
0.8298	Intermediate Similarity	NPC147379
0.8298	Intermediate Similarity	NPC288452

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC327410 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	245
0.1-0.2	911
0.2-0.3	1317
0.3-0.4	2316
0.4-0.5	2237
0.5-0.6	1225
0.6-0.7	752
0.7-0.8	153
0.8-0.85	4
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.876	High Similarity	NPD4379	Clinical (unspecified phase)
0.8358	Intermediate Similarity	NPD9494	Approved
0.8217	Intermediate Similarity	NPD5536	Phase 2
0.8175	Intermediate Similarity	NPD228	Approved
0.8047	Intermediate Similarity	NPD5283	Phase 1
0.7931	Intermediate Similarity	NPD8166	Discontinued
0.7908	Intermediate Similarity	NPD3882	Suspended
0.7895	Intermediate Similarity	NPD2801	Approved
0.7829	Intermediate Similarity	NPD1934	Approved
0.7815	Intermediate Similarity	NPD7028	Phase 2
0.7778	Intermediate Similarity	NPD2935	Discontinued
0.7746	Intermediate Similarity	NPD447	Suspended
0.7734	Intermediate Similarity	NPD3022	Approved
0.7734	Intermediate Similarity	NPD3021	Approved
0.7714	Intermediate Similarity	NPD3027	Phase 3
0.7708	Intermediate Similarity	NPD2799	Discontinued
0.7687	Intermediate Similarity	NPD4110	Phase 3
0.7687	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7662	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7651	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7634	Intermediate Similarity	NPD1241	Discontinued
0.7626	Intermediate Similarity	NPD2798	Approved
0.7556	Intermediate Similarity	NPD1651	Approved
0.7552	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7552	Intermediate Similarity	NPD943	Approved
0.7552	Intermediate Similarity	NPD3620	Phase 2
0.7533	Intermediate Similarity	NPD1511	Approved
0.7516	Intermediate Similarity	NPD7473	Discontinued
0.75	Intermediate Similarity	NPD5647	Approved
0.75	Intermediate Similarity	NPD6355	Discontinued
0.7483	Intermediate Similarity	NPD2344	Approved
0.7482	Intermediate Similarity	NPD1283	Approved
0.7482	Intermediate Similarity	NPD1876	Approved
0.7469	Intermediate Similarity	NPD3818	Discontinued
0.7465	Intermediate Similarity	NPD7095	Approved
0.7464	Intermediate Similarity	NPD3972	Approved
0.7453	Intermediate Similarity	NPD6166	Phase 2
0.7453	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7453	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.745	Intermediate Similarity	NPD4628	Phase 3
0.7438	Intermediate Similarity	NPD6232	Discontinued
0.7434	Intermediate Similarity	NPD1512	Approved
0.7431	Intermediate Similarity	NPD4060	Phase 1
0.7431	Intermediate Similarity	NPD1240	Approved
0.74	Intermediate Similarity	NPD6190	Approved
0.7379	Intermediate Similarity	NPD230	Phase 1
0.7372	Intermediate Similarity	NPD4626	Approved
0.7372	Intermediate Similarity	NPD2932	Approved
0.7358	Intermediate Similarity	NPD6234	Discontinued
0.7347	Intermediate Similarity	NPD1510	Phase 2
0.7342	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD1607	Approved
0.7321	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7312	Intermediate Similarity	NPD5494	Approved
0.7305	Intermediate Similarity	NPD2797	Approved
0.7305	Intermediate Similarity	NPD3534	Clinical (unspecified phase)
0.7294	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7292	Intermediate Similarity	NPD3268	Approved
0.7292	Intermediate Similarity	NPD6798	Discontinued
0.729	Intermediate Similarity	NPD824	Approved
0.7286	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7285	Intermediate Similarity	NPD2309	Approved
0.7278	Intermediate Similarity	NPD3817	Phase 2
0.7273	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD7074	Phase 3
0.7266	Intermediate Similarity	NPD1281	Approved
0.7261	Intermediate Similarity	NPD37	Approved
0.7259	Intermediate Similarity	NPD7157	Approved
0.7252	Intermediate Similarity	NPD2684	Approved
0.7248	Intermediate Similarity	NPD2346	Discontinued
0.7246	Intermediate Similarity	NPD3019	Approved
0.7244	Intermediate Similarity	NPD4380	Phase 2
0.7241	Intermediate Similarity	NPD2674	Phase 3
0.723	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7214	Intermediate Similarity	NPD1608	Approved
0.7212	Intermediate Similarity	NPD7054	Approved
0.72	Intermediate Similarity	NPD2424	Discontinued
0.7197	Intermediate Similarity	NPD6873	Phase 2
0.7194	Intermediate Similarity	NPD3847	Discontinued
0.719	Intermediate Similarity	NPD4357	Discontinued
0.7186	Intermediate Similarity	NPD7685	Pre-registration
0.7179	Intermediate Similarity	NPD7458	Discontinued
0.7179	Intermediate Similarity	NPD3455	Phase 2
0.7176	Intermediate Similarity	NPD1358	Approved
0.7174	Intermediate Similarity	NPD1357	Approved
0.7172	Intermediate Similarity	NPD3145	Approved
0.7172	Intermediate Similarity	NPD3144	Approved
0.7172	Intermediate Similarity	NPD3764	Approved
0.7172	Intermediate Similarity	NPD2313	Discontinued
0.717	Intermediate Similarity	NPD5978	Approved
0.717	Intermediate Similarity	NPD5977	Approved
0.7169	Intermediate Similarity	NPD7472	Approved
0.7164	Intermediate Similarity	NPD7843	Approved
0.716	Intermediate Similarity	NPD8127	Discontinued
0.7153	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1933	Approved
0.7132	Intermediate Similarity	NPD6671	Approved
0.7125	Intermediate Similarity	NPD4965	Approved
0.7125	Intermediate Similarity	NPD4966	Approved
0.7125	Intermediate Similarity	NPD4967	Phase 2
0.7123	Intermediate Similarity	NPD6233	Phase 2
0.7123	Intermediate Similarity	NPD4062	Phase 3
0.7107	Intermediate Similarity	NPD1465	Phase 2
0.7105	Intermediate Similarity	NPD7003	Approved
0.7105	Intermediate Similarity	NPD3750	Approved
0.7105	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD3134	Approved
0.7095	Intermediate Similarity	NPD6653	Approved
0.7092	Intermediate Similarity	NPD9717	Approved
0.7086	Intermediate Similarity	NPD1549	Phase 2
0.7083	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD7075	Discontinued
0.708	Intermediate Similarity	NPD9493	Approved
0.7078	Intermediate Similarity	NPD6799	Approved
0.7075	Intermediate Similarity	NPD826	Approved
0.7075	Intermediate Similarity	NPD2979	Phase 3
0.7075	Intermediate Similarity	NPD1613	Approved
0.7075	Intermediate Similarity	NPD825	Approved
0.7075	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD3926	Phase 2
0.707	Intermediate Similarity	NPD3866	Clinical (unspecified phase)
0.7067	Intermediate Similarity	NPD6100	Approved
0.7067	Intermediate Similarity	NPD6099	Approved
0.7067	Intermediate Similarity	NPD2438	Suspended
0.7063	Intermediate Similarity	NPD1470	Approved
0.7063	Intermediate Similarity	NPD1203	Approved
0.7059	Intermediate Similarity	NPD2354	Approved
0.7059	Intermediate Similarity	NPD690	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD5110	Phase 2
0.7055	Intermediate Similarity	NPD5111	Phase 2
0.7055	Intermediate Similarity	NPD5109	Approved
0.705	Intermediate Similarity	NPD5691	Approved
0.7048	Intermediate Similarity	NPD7228	Approved
0.7041	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7031	Intermediate Similarity	NPD3020	Approved
0.7025	Intermediate Similarity	NPD6599	Discontinued
0.7024	Intermediate Similarity	NPD6797	Phase 2
0.7021	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7021	Intermediate Similarity	NPD1535	Discovery
0.7021	Intermediate Similarity	NPD3705	Approved
0.702	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD7266	Discontinued
0.702	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7014	Intermediate Similarity	NPD258	Approved
0.7014	Intermediate Similarity	NPD257	Approved
0.7007	Intermediate Similarity	NPD8032	Phase 2
0.7	Intermediate Similarity	NPD2667	Approved
0.7	Intermediate Similarity	NPD17	Approved
0.7	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD2668	Approved
0.7	Intermediate Similarity	NPD7819	Suspended
0.6987	Remote Similarity	NPD6273	Approved
0.6984	Remote Similarity	NPD9296	Approved
0.6982	Remote Similarity	NPD7251	Discontinued
0.6981	Remote Similarity	NPD6385	Approved
0.6981	Remote Similarity	NPD6386	Approved
0.698	Remote Similarity	NPD6651	Approved
0.6978	Remote Similarity	NPD9545	Approved
0.6978	Remote Similarity	NPD1894	Discontinued
0.6975	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6974	Remote Similarity	NPD5958	Discontinued
0.6974	Remote Similarity	NPD4534	Discontinued
0.6972	Remote Similarity	NPD1481	Phase 2
0.6972	Remote Similarity	NPD2233	Approved
0.6972	Remote Similarity	NPD2232	Approved
0.6972	Remote Similarity	NPD2230	Approved
0.6972	Remote Similarity	NPD9269	Phase 2
0.6962	Remote Similarity	NPD3226	Approved
0.6959	Remote Similarity	NPD1558	Phase 1
0.6957	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD2796	Approved
0.6954	Remote Similarity	NPD5712	Approved
0.6951	Remote Similarity	NPD7199	Phase 2
0.695	Remote Similarity	NPD3496	Discontinued
0.6946	Remote Similarity	NPD3751	Discontinued
0.6944	Remote Similarity	NPD3266	Approved
0.6944	Remote Similarity	NPD3267	Approved
0.6944	Remote Similarity	NPD987	Approved
0.6943	Remote Similarity	NPD3640	Phase 3
0.6943	Remote Similarity	NPD3641	Approved
0.6943	Remote Similarity	NPD3639	Approved
0.6941	Remote Similarity	NPD7808	Phase 3
0.6939	Remote Similarity	NPD411	Approved
0.6933	Remote Similarity	NPD7097	Phase 1
0.6929	Remote Similarity	NPD5585	Approved
0.6928	Remote Similarity	NPD2800	Approved
0.6928	Remote Similarity	NPD2898	Approved
0.6923	Remote Similarity	NPD2534	Approved
0.6923	Remote Similarity	NPD4749	Approved
0.6923	Remote Similarity	NPD2533	Approved
0.6923	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD2983	Phase 2
0.6923	Remote Similarity	NPD2532	Approved

Structure

CID327410 OpenBabel06191716192D 26 27 0 0 1 0 0 0 0 0999 V2000 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 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 -3.4641 1.0000 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 -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 1.0000 -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 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 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 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 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 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 0.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 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 -6.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 12 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 18 1 0 0 0 0 8 13 2 0 0 0 0 8 17 1 0 0 0 0 9 16 1 0 0 0 0 9 19 2 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 20 1 0 0 0 0 12 21 2 0 0 0 0 13 14 1 0 0 0 0 14 5 1 1 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 22 2 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	53262824
ChEMBL	CHEMBL1801606
ZINC

Physicochemical Properties

Molecular Weight:	358.14
ALogP:	-0.8995
MLogP:	3
XLogP:	1.57
# Rotatable Bonds:	12
Polar Surface Area:	93.06
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	26

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