NPASS Natural Product

Natural Product: NPC94236

Natural Product ID:	NPC94236
Common Name:	Bauhiniastatin 2
IUPAC Name:	3,4-dimethoxy-2-methylbenzo[b][1]benzoxepine-1,7-diol
Synonyms:	Bauhiniastatin 2
Molecular Formula:	C17H16O5
Standard InCHIKey:	RFGJXYPXWRVBTQ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C17H16O5/c1-9-14(19)16-11(17(21-3)15(9)20-2)8-7-10-12(18)5-4-6-13(10)22-16/h4-8,18-19H,1-3H3
Canonical SMILES:	COc1c2C=Cc3c(Oc2c(c(c1OC)C)O)cccc3O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO8977	Notholaena aschenborniana	Species	Pteridaceae	Eukaryota	UNPD*
NPO6828	Purpura aperta	Species	Muricidae	Eukaryota	UNPD*
NPO2455	Thermopsis mollis	Species	Fabaceae	Eukaryota	UNPD*
NPO4382	Elmerrillia papuana	NA	NA	NA	UNPD*
NPO1490	Goldfussia yunnanensis	NA	NA	NA	UNPD*
NPO27517	Crinum latifolium	Species	Amaryllidaceae	Eukaryota	UNPD*
NPO5635	Bauhinia purpurea	Species	Fabaceae	Eukaryota	UNPD*
NPO9881	Petrosia hebes	Species	Petrosiidae	Eukaryota	UNPD*
NPO4628	Aloe deltoideodonta	Species	Asphodelaceae	Eukaryota	UNPD*
NPO9608	Lepraria citrina	Species	Stereocaulaceae	Eukaryota	UNPD*
NPO809	Leitneria floridana	Species	Simaroubaceae	Eukaryota	UNPD*
NPO8807	Laurentia longiflora	NA	NA	NA	UNPD*
NPO3357	Alnus cordata	Species	Betulaceae	Eukaryota	UNPD*
NPO25475	Syphonota geographica	Species	Aplysiidae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
GI50	7

Activity Type	# Activity
Cell Line	7

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT168	Cell Line	P388	Mus musculus	GI50	=	23.2	ug/ml	16562827
NPT1081	Cell Line	BXPC-3	Homo sapiens	GI50	=	3.8	ug/ml	16562827
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	3.1	ug/ml	16562827
NPT395	Cell Line	SF-268	Homo sapiens	GI50	=	3.2	ug/ml	16562827
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	=	3.5	ug/ml	16562827
NPT575	Cell Line	KM-20L2	Homo sapiens	GI50	>	10	ug/ml	16562827
NPT90	Cell Line	DU-145	Homo sapiens	GI50	=	3.8	ug/ml	16562827

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 NPC94236 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	288
0.1-0.2	1317
0.2-0.3	3432
0.3-0.4	9274
0.4-0.5	3527
0.5-0.6	2934
0.6-0.7	5178
0.7-0.8	3924
0.8-0.85	644
0.85-0.9	313
0.9-0.95	50
0.95-1	8

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC37196
0.9921	High Similarity	NPC161203
0.9762	High Similarity	NPC229231
0.969	High Similarity	NPC281521
0.969	High Similarity	NPC255147
0.969	High Similarity	NPC201357
0.9535	High Similarity	NPC269528
0.9524	High Similarity	NPC216836
0.9453	High Similarity	NPC214860
0.938	High Similarity	NPC82503
0.9375	High Similarity	NPC45824
0.9318	High Similarity	NPC476698
0.9297	High Similarity	NPC266691
0.9242	High Similarity	NPC134968
0.9242	High Similarity	NPC472337
0.9237	High Similarity	NPC36661
0.9225	High Similarity	NPC10225
0.9225	High Similarity	NPC58164
0.9219	High Similarity	NPC236760
0.9206	High Similarity	NPC95168
0.9173	High Similarity	NPC472334
0.9173	High Similarity	NPC472336
0.9154	High Similarity	NPC51840
0.9154	High Similarity	NPC234488
0.9154	High Similarity	NPC220935
0.9154	High Similarity	NPC311680
0.9154	High Similarity	NPC299221
0.9147	High Similarity	NPC63179
0.9104	High Similarity	NPC102904
0.9104	High Similarity	NPC326797
0.9104	High Similarity	NPC103976
0.9104	High Similarity	NPC107551
0.9104	High Similarity	NPC474282
0.9104	High Similarity	NPC276490
0.9104	High Similarity	NPC176051
0.9098	High Similarity	NPC261873
0.9098	High Similarity	NPC283009
0.9091	High Similarity	NPC229442
0.9091	High Similarity	NPC168059
0.907	High Similarity	NPC210355
0.907	High Similarity	NPC50368
0.9062	High Similarity	NPC299584
0.9062	High Similarity	NPC265483
0.9062	High Similarity	NPC82483
0.9051	High Similarity	NPC477616
0.9048	High Similarity	NPC75713
0.9037	High Similarity	NPC25966
0.9037	High Similarity	NPC127218
0.9037	High Similarity	NPC245207
0.9037	High Similarity	NPC319647
0.9023	High Similarity	NPC106215
0.9023	High Similarity	NPC103967
0.9023	High Similarity	NPC310854
0.9015	High Similarity	NPC127624
0.9015	High Similarity	NPC86655
0.9015	High Similarity	NPC6451
0.9015	High Similarity	NPC202762
0.9008	High Similarity	NPC474481
0.8992	High Similarity	NPC476006
0.8992	High Similarity	NPC103823
0.8992	High Similarity	NPC112596
0.8992	High Similarity	NPC44748
0.8992	High Similarity	NPC78974
0.8992	High Similarity	NPC28730
0.8992	High Similarity	NPC223136
0.8992	High Similarity	NPC214406
0.8992	High Similarity	NPC18924
0.8984	High Similarity	NPC183446
0.8971	High Similarity	NPC160283
0.8971	High Similarity	NPC254759
0.8963	High Similarity	NPC73535
0.8963	High Similarity	NPC272157
0.8963	High Similarity	NPC25111
0.8963	High Similarity	NPC90615
0.8963	High Similarity	NPC201145
0.8963	High Similarity	NPC6262
0.8955	High Similarity	NPC474206
0.8955	High Similarity	NPC121812
0.8955	High Similarity	NPC94750
0.8955	High Similarity	NPC112246
0.8955	High Similarity	NPC470356
0.8955	High Similarity	NPC112939
0.8955	High Similarity	NPC195022
0.8947	High Similarity	NPC475840
0.8939	High Similarity	NPC472597
0.8939	High Similarity	NPC45715
0.8939	High Similarity	NPC232275
0.8939	High Similarity	NPC474356
0.8939	High Similarity	NPC12275
0.8923	High Similarity	NPC124452
0.8923	High Similarity	NPC324112
0.8923	High Similarity	NPC159968
0.8923	High Similarity	NPC282000
0.8923	High Similarity	NPC236791
0.8923	High Similarity	NPC74817
0.8923	High Similarity	NPC169474
0.8923	High Similarity	NPC293054
0.8923	High Similarity	NPC82679
0.8923	High Similarity	NPC246620
0.8915	High Similarity	NPC234400
0.8915	High Similarity	NPC60885
0.8906	High Similarity	NPC121115
0.8905	High Similarity	NPC471389
0.8897	High Similarity	NPC292882
0.8897	High Similarity	NPC19869
0.8889	High Similarity	NPC114155
0.8889	High Similarity	NPC306441
0.8889	High Similarity	NPC227503
0.8889	High Similarity	NPC248727
0.8889	High Similarity	NPC270456
0.8889	High Similarity	NPC300846
0.8889	High Similarity	NPC173660
0.8889	High Similarity	NPC16435
0.8889	High Similarity	NPC162659
0.8889	High Similarity	NPC265433
0.8889	High Similarity	NPC476639
0.8889	High Similarity	NPC230734
0.8889	High Similarity	NPC474639
0.8881	High Similarity	NPC317380
0.8872	High Similarity	NPC7903
0.8872	High Similarity	NPC218884
0.8872	High Similarity	NPC35932
0.8872	High Similarity	NPC184447
0.8872	High Similarity	NPC16208
0.8872	High Similarity	NPC160991
0.8864	High Similarity	NPC472338
0.8864	High Similarity	NPC224157
0.8864	High Similarity	NPC91291
0.8864	High Similarity	NPC192687
0.8855	High Similarity	NPC19694
0.8846	High Similarity	NPC245060
0.8841	High Similarity	NPC107161
0.8841	High Similarity	NPC472335
0.8841	High Similarity	NPC472332
0.8837	High Similarity	NPC228972
0.8837	High Similarity	NPC122792
0.8832	High Similarity	NPC73505
0.8832	High Similarity	NPC295719
0.8832	High Similarity	NPC34431
0.8832	High Similarity	NPC165026
0.8832	High Similarity	NPC259519
0.8828	High Similarity	NPC246967
0.8828	High Similarity	NPC135414
0.8828	High Similarity	NPC474864
0.8828	High Similarity	NPC262253
0.8828	High Similarity	NPC473411
0.8828	High Similarity	NPC71579
0.8824	High Similarity	NPC211549
0.8815	High Similarity	NPC260898
0.8815	High Similarity	NPC234333
0.8815	High Similarity	NPC111655
0.8815	High Similarity	NPC61946
0.8815	High Similarity	NPC47398
0.8815	High Similarity	NPC252095
0.8815	High Similarity	NPC151224
0.8806	High Similarity	NPC11060
0.8806	High Similarity	NPC474810
0.8794	High Similarity	NPC178129
0.8788	High Similarity	NPC190144
0.8788	High Similarity	NPC190629
0.8788	High Similarity	NPC210623
0.8788	High Similarity	NPC218856
0.8788	High Similarity	NPC470258
0.8788	High Similarity	NPC273295
0.8788	High Similarity	NPC226788
0.8788	High Similarity	NPC222004
0.8788	High Similarity	NPC202582
0.8788	High Similarity	NPC285339
0.8788	High Similarity	NPC3439
0.8779	High Similarity	NPC470699
0.8769	High Similarity	NPC193544
0.8769	High Similarity	NPC203133
0.8769	High Similarity	NPC17943
0.8769	High Similarity	NPC251855
0.8769	High Similarity	NPC472093
0.8769	High Similarity	NPC298757
0.8769	High Similarity	NPC233410
0.8769	High Similarity	NPC116907
0.8769	High Similarity	NPC117214
0.8769	High Similarity	NPC208950
0.8769	High Similarity	NPC475169
0.8769	High Similarity	NPC221077
0.8769	High Similarity	NPC57490
0.8769	High Similarity	NPC105925
0.8768	High Similarity	NPC247291
0.8768	High Similarity	NPC311530
0.8759	High Similarity	NPC70682
0.8759	High Similarity	NPC212942
0.8759	High Similarity	NPC260741
0.8759	High Similarity	NPC29868
0.8759	High Similarity	NPC471388
0.8759	High Similarity	NPC79622
0.875	High Similarity	NPC145780
0.875	High Similarity	NPC269091
0.875	High Similarity	NPC302701
0.8741	High Similarity	NPC170694
0.8731	High Similarity	NPC470752
0.8723	High Similarity	NPC112251
0.8722	High Similarity	NPC126836
0.8714	High Similarity	NPC45257

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC94236 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	283
0.1-0.2	964
0.2-0.3	1742
0.3-0.4	2841
0.4-0.5	1636
0.5-0.6	977
0.6-0.7	606
0.7-0.8	103
0.8-0.85	4
0.85-0.9	5
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8712	High Similarity	NPD1529	Clinical (unspecified phase)
0.8647	High Similarity	NPD3027	Phase 3
0.8636	High Similarity	NPD1530	Clinical (unspecified phase)
0.8593	High Similarity	NPD1612	Clinical (unspecified phase)
0.8593	High Similarity	NPD1613	Approved
0.8133	Intermediate Similarity	NPD2801	Approved
0.8102	Intermediate Similarity	NPD4625	Phase 3
0.8088	Intermediate Similarity	NPD3018	Phase 2
0.806	Intermediate Similarity	NPD4749	Approved
0.7926	Intermediate Similarity	NPD2982	Phase 2
0.7926	Intermediate Similarity	NPD2983	Phase 2
0.7919	Intermediate Similarity	NPD1653	Approved
0.7899	Intermediate Similarity	NPD4908	Phase 1
0.7879	Intermediate Similarity	NPD1548	Phase 1
0.7852	Intermediate Similarity	NPD2981	Phase 2
0.7829	Intermediate Similarity	NPD1934	Approved
0.7786	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7786	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7786	Intermediate Similarity	NPD6671	Approved
0.7778	Intermediate Similarity	NPD1610	Phase 2
0.7752	Intermediate Similarity	NPD228	Approved
0.7698	Intermediate Similarity	NPD2861	Phase 2
0.7677	Intermediate Similarity	NPD3882	Suspended
0.7664	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7662	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7651	Intermediate Similarity	NPD1511	Approved
0.7647	Intermediate Similarity	NPD1091	Approved
0.7638	Intermediate Similarity	NPD968	Approved
0.7574	Intermediate Similarity	NPD3496	Discontinued
0.7552	Intermediate Similarity	NPD1558	Phase 1
0.755	Intermediate Similarity	NPD1512	Approved
0.75	Intermediate Similarity	NPD5283	Phase 1
0.75	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD3540	Phase 1
0.7482	Intermediate Similarity	NPD6696	Suspended
0.7468	Intermediate Similarity	NPD4675	Approved
0.7468	Intermediate Similarity	NPD4678	Approved
0.7453	Intermediate Similarity	NPD6166	Phase 2
0.7453	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7453	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7452	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7442	Intermediate Similarity	NPD290	Approved
0.7434	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7423	Intermediate Similarity	NPD5844	Phase 1
0.7415	Intermediate Similarity	NPD6100	Approved
0.7415	Intermediate Similarity	NPD3539	Phase 1
0.7415	Intermediate Similarity	NPD6099	Approved
0.7413	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD422	Phase 1
0.7389	Intermediate Similarity	NPD3817	Phase 2
0.7383	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7358	Intermediate Similarity	NPD6234	Discontinued
0.7328	Intermediate Similarity	NPD4750	Phase 3
0.7317	Intermediate Similarity	NPD7054	Approved
0.731	Intermediate Similarity	NPD4060	Phase 1
0.7297	Intermediate Similarity	NPD1551	Phase 2
0.7273	Intermediate Similarity	NPD7472	Approved
0.7273	Intermediate Similarity	NPD7074	Phase 3
0.7267	Intermediate Similarity	NPD6674	Discontinued
0.7256	Intermediate Similarity	NPD3818	Discontinued
0.7246	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD1778	Approved
0.7222	Intermediate Similarity	NPD6232	Discontinued
0.7219	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD3022	Approved
0.7197	Intermediate Similarity	NPD3021	Approved
0.719	Intermediate Similarity	NPD4357	Discontinued
0.7171	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.717	Intermediate Similarity	NPD5402	Approved
0.716	Intermediate Similarity	NPD7199	Phase 2
0.7153	Intermediate Similarity	NPD5536	Phase 2
0.7152	Intermediate Similarity	NPD37	Approved
0.7143	Intermediate Similarity	NPD447	Suspended
0.7143	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD3705	Approved
0.7143	Intermediate Similarity	NPD1611	Approved
0.7143	Intermediate Similarity	NPD4123	Phase 3
0.7126	Intermediate Similarity	NPD6797	Phase 2
0.7125	Intermediate Similarity	NPD4965	Approved
0.7125	Intermediate Similarity	NPD4967	Phase 2
0.7125	Intermediate Similarity	NPD4966	Approved
0.7121	Intermediate Similarity	NPD2684	Approved
0.7113	Intermediate Similarity	NPD2922	Phase 1
0.7111	Intermediate Similarity	NPD1398	Phase 1
0.7109	Intermediate Similarity	NPD1242	Phase 1
0.7107	Intermediate Similarity	NPD1465	Phase 2
0.7105	Intermediate Similarity	NPD3892	Phase 2
0.7099	Intermediate Similarity	NPD5494	Approved
0.7091	Intermediate Similarity	NPD7473	Discontinued
0.7083	Intermediate Similarity	NPD7251	Discontinued
0.708	Intermediate Similarity	NPD7340	Approved
0.7075	Intermediate Similarity	NPD3620	Phase 2
0.7075	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD2219	Phase 1
0.7059	Intermediate Similarity	NPD2677	Approved
0.7054	Intermediate Similarity	NPD291	Approved
0.7048	Intermediate Similarity	NPD7228	Approved
0.7042	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD7549	Discontinued
0.7041	Intermediate Similarity	NPD7808	Phase 3
0.7039	Intermediate Similarity	NPD1652	Phase 2
0.7039	Intermediate Similarity	NPD5177	Phase 3
0.7037	Intermediate Similarity	NPD7843	Approved
0.7032	Intermediate Similarity	NPD7447	Phase 1
0.7027	Intermediate Similarity	NPD230	Phase 1
0.7024	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD5762	Approved
0.702	Intermediate Similarity	NPD7266	Discontinued
0.702	Intermediate Similarity	NPD5763	Approved
0.7007	Intermediate Similarity	NPD6233	Phase 2
0.7007	Intermediate Similarity	NPD7157	Approved
0.6993	Remote Similarity	NPD8651	Approved
0.6993	Remote Similarity	NPD3225	Approved
0.6987	Remote Similarity	NPD5261	Clinical (unspecified phase)
0.6984	Remote Similarity	NPD9296	Approved
0.698	Remote Similarity	NPD1607	Approved
0.6975	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD7212	Phase 2
0.6968	Remote Similarity	NPD1774	Approved
0.6968	Remote Similarity	NPD7213	Phase 3
0.6968	Remote Similarity	NPD6799	Approved
0.6962	Remote Similarity	NPD6055	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD8053	Approved
0.6959	Remote Similarity	NPD8054	Approved
0.6957	Remote Similarity	NPD6374	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD2935	Discontinued
0.6948	Remote Similarity	NPD6190	Approved
0.6933	Remote Similarity	NPD4536	Approved
0.6933	Remote Similarity	NPD4537	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD4538	Approved
0.6929	Remote Similarity	NPD1357	Approved
0.6928	Remote Similarity	NPD3060	Approved
0.6923	Remote Similarity	NPD940	Approved
0.6923	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD846	Approved
0.6918	Remote Similarity	NPD5752	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD4380	Phase 2
0.6918	Remote Similarity	NPD6599	Discontinued
0.6912	Remote Similarity	NPD7635	Approved
0.6908	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6908	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6908	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.6903	Remote Similarity	NPD7124	Phase 2
0.6897	Remote Similarity	NPD6584	Phase 3
0.6892	Remote Similarity	NPD2674	Phase 3
0.6883	Remote Similarity	NPD4628	Phase 3
0.6883	Remote Similarity	NPD3750	Approved
0.6882	Remote Similarity	NPD6559	Discontinued
0.6871	Remote Similarity	NPD7095	Approved
0.6871	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD4055	Discovery
0.6871	Remote Similarity	NPD7075	Discontinued
0.6863	Remote Similarity	NPD1549	Phase 2
0.6859	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6855	Remote Similarity	NPD4005	Discontinued
0.6853	Remote Similarity	NPD2231	Phase 2
0.6853	Remote Similarity	NPD2235	Phase 2
0.6853	Remote Similarity	NPD1608	Approved
0.6846	Remote Similarity	NPD1240	Approved
0.6842	Remote Similarity	NPD6032	Approved
0.6835	Remote Similarity	NPD5403	Approved
0.6828	Remote Similarity	NPD2797	Approved
0.6824	Remote Similarity	NPD3144	Approved
0.6824	Remote Similarity	NPD5111	Phase 2
0.6824	Remote Similarity	NPD5109	Approved
0.6824	Remote Similarity	NPD5110	Phase 2
0.6824	Remote Similarity	NPD3145	Approved
0.6824	Remote Similarity	NPD6798	Discontinued
0.6818	Remote Similarity	NPD4237	Approved
0.6818	Remote Similarity	NPD4236	Phase 3
0.6818	Remote Similarity	NPD4162	Approved
0.6815	Remote Similarity	NPD1754	Clinical (unspecified phase)
0.6809	Remote Similarity	NPD5585	Approved
0.6807	Remote Similarity	NPD3787	Discontinued
0.68	Remote Similarity	NPD5124	Phase 1
0.68	Remote Similarity	NPD1933	Approved
0.68	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.68	Remote Similarity	NPD6355	Discontinued
0.6797	Remote Similarity	NPD1375	Discontinued
0.6797	Remote Similarity	NPD844	Approved
0.679	Remote Similarity	NPD5929	Approved
0.679	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6788	Remote Similarity	NPD5677	Discontinued
0.6786	Remote Similarity	NPD1408	Clinical (unspecified phase)
0.6783	Remote Similarity	NPD1535	Discovery
0.6776	Remote Similarity	NPD7033	Discontinued
0.6776	Remote Similarity	NPD6029	Clinical (unspecified phase)
0.6776	Remote Similarity	NPD5588	Approved
0.6776	Remote Similarity	NPD6028	Clinical (unspecified phase)
0.6776	Remote Similarity	NPD1510	Phase 2
0.6776	Remote Similarity	NPD5960	Phase 3
0.6774	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6774	Remote Similarity	NPD4110	Phase 3
0.6774	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6772	Remote Similarity	NPD6090	Discontinued
0.6761	Remote Similarity	NPD6516	Phase 2
0.6761	Remote Similarity	NPD5846	Approved
0.6761	Remote Similarity	NPD4626	Approved
0.6755	Remote Similarity	NPD6653	Approved

Structure

CID94236 OpenBabel06191715432D 22 24 0 0 0 0 0 0 0 0999 V2000 3.3799 0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2459 1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5355 -0.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9693 0.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 -0.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4060 1.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8399 2.0992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 -0.8765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 2.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 3.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 17 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11609116
ChEMBL	CHEMBL482245
ZINC

Physicochemical Properties

Molecular Weight:	300.10
ALogP:	-0.0685
MLogP:	2.78
XLogP:	2.082
# Rotatable Bonds:	7
Polar Surface Area:	68.15
# H-Bond Aceptor:	0
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	22

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