NPASS Natural Product

Natural Product: NPC113446

Natural Product ID:	NPC113446
Common Name:	Mollicellin N
IUPAC Name:	8,13-dihydroxy-2,2,5,10-tetramethyl-4,11-dioxo-3H-chromeno[6,7-b][1,4]benzodioxepine-7-carbaldehyde
Synonyms:	Mollicellin N
Molecular Formula:	C21H18O8
Standard InCHIKey:	FMZRBSGCMFABIX-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C21H18O8/c1-8-5-11(23)10(7-22)17-13(8)20(26)28-19-15(25)18-14(9(2)16(19)27-17)12(24)6-21(3,4)29-18/h5,7,23,25H,6H2,1-4H3
Canonical SMILES:	O=Cc1c(O)cc(c2c1Oc1c(OC2=O)c(O)c2c(c1C)C(=O)CC(O2)(C)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
NPO30621	Chaetomium brasiliense	Species	Chaetomiaceae	Eukaryota		Doi Inthanon, Jomtong District, Chiangmai Province, Thailand	2006-JUN	PMID[19663417]
NPO30621	Chaetomium brasiliense	Species	Chaetomiaceae	Eukaryota				PMID[19663417]

Biological Activity

Activity Type	# Activity
IC50	7

Activity Type	# Activity
Cell Line	2
Others	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	6.46	ug/ml	19663417
NPT2	Others	Unspecified		IC50	=	4.34	ug/ml	19663417
NPT2	Others	Unspecified		IC50	=	2.9	ug/ml	19663417
NPT2	Others	Unspecified		IC50	=	3	ug/ml	19663417
NPT2	Others	Unspecified		IC50	=	5.05	ug/ml	19663417
NPT91	Cell Line	KB	Homo sapiens	IC50	=	25.9	ug/ml	19663417
NPT639	Cell Line	NCI-H187	Homo sapiens	IC50	=	13.5	ug/ml	19663417

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 NPC113446 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	335
0.1-0.2	1346
0.2-0.3	2620
0.3-0.4	5960
0.4-0.5	6791
0.5-0.6	3075
0.6-0.7	3649
0.7-0.8	4664
0.8-0.85	1753
0.85-0.9	619
0.9-0.95	66
0.95-1	11

Similarity Score	Similarity Level	Natural Product ID
0.9818	High Similarity	NPC139350
0.9818	High Similarity	NPC289147
0.9636	High Similarity	NPC246716
0.9636	High Similarity	NPC239440
0.9636	High Similarity	NPC20543
0.9576	High Similarity	NPC26568
0.9521	High Similarity	NPC181523
0.9518	High Similarity	NPC10576
0.9518	High Similarity	NPC1827
0.9515	High Similarity	NPC292788
0.9515	High Similarity	NPC272485
0.9401	High Similarity	NPC109827
0.9401	High Similarity	NPC124470
0.9345	High Similarity	NPC158226
0.9337	High Similarity	NPC20216
0.9333	High Similarity	NPC156082
0.9333	High Similarity	NPC474350
0.9286	High Similarity	NPC17219
0.9277	High Similarity	NPC8070
0.9277	High Similarity	NPC112981
0.9226	High Similarity	NPC99613
0.9226	High Similarity	NPC165979
0.9226	High Similarity	NPC163130
0.9226	High Similarity	NPC49487
0.9217	High Similarity	NPC236132
0.9212	High Similarity	NPC61010
0.9186	High Similarity	NPC470091
0.9186	High Similarity	NPC240887
0.9186	High Similarity	NPC329161
0.9162	High Similarity	NPC267153
0.9157	High Similarity	NPC93739
0.9152	High Similarity	NPC56085
0.9152	High Similarity	NPC14353
0.9152	High Similarity	NPC228785
0.9152	High Similarity	NPC143050
0.9107	High Similarity	NPC170245
0.9107	High Similarity	NPC37870
0.9107	High Similarity	NPC29160
0.9102	High Similarity	NPC270837
0.9102	High Similarity	NPC152659
0.9102	High Similarity	NPC41301
0.9102	High Similarity	NPC300984
0.9102	High Similarity	NPC248638
0.9102	High Similarity	NPC234004
0.9102	High Similarity	NPC236521
0.9102	High Similarity	NPC284007
0.9102	High Similarity	NPC197168
0.9102	High Similarity	NPC7483
0.9096	High Similarity	NPC40491
0.9096	High Similarity	NPC278052
0.9091	High Similarity	NPC168616
0.9091	High Similarity	NPC100123
0.9091	High Similarity	NPC476242
0.9091	High Similarity	NPC83763
0.9091	High Similarity	NPC238381
0.9053	High Similarity	NPC474024
0.9053	High Similarity	NPC234331
0.9053	High Similarity	NPC117854
0.9053	High Similarity	NPC477154
0.9053	High Similarity	NPC6588
0.9048	High Similarity	NPC25361
0.9048	High Similarity	NPC239752
0.9048	High Similarity	NPC275780
0.9048	High Similarity	NPC472450
0.9048	High Similarity	NPC326520
0.9042	High Similarity	NPC294965
0.9042	High Similarity	NPC25152
0.9042	High Similarity	NPC8300
0.9036	High Similarity	NPC474287
0.9036	High Similarity	NPC119224
0.9036	High Similarity	NPC320359
0.9036	High Similarity	NPC475886
0.903	High Similarity	NPC241904
0.903	High Similarity	NPC217677
0.903	High Similarity	NPC165977
0.903	High Similarity	NPC300727
0.9017	High Similarity	NPC207467
0.8994	High Similarity	NPC43319
0.8994	High Similarity	NPC39091
0.8994	High Similarity	NPC472452
0.8988	High Similarity	NPC207690
0.8988	High Similarity	NPC23298
0.8988	High Similarity	NPC189473
0.8988	High Similarity	NPC475985
0.8988	High Similarity	NPC220313
0.8982	High Similarity	NPC475883
0.8982	High Similarity	NPC474351
0.8982	High Similarity	NPC303565
0.8982	High Similarity	NPC474187
0.8982	High Similarity	NPC66288
0.8982	High Similarity	NPC266314
0.8982	High Similarity	NPC474186
0.8976	High Similarity	NPC85121
0.897	High Similarity	NPC142339
0.897	High Similarity	NPC274730
0.897	High Similarity	NPC54928
0.8966	High Similarity	NPC473785
0.8941	High Similarity	NPC218226
0.8935	High Similarity	NPC85057
0.8935	High Similarity	NPC130920
0.8929	High Similarity	NPC470694
0.8929	High Similarity	NPC229632
0.8929	High Similarity	NPC108767
0.8922	High Similarity	NPC200594
0.8922	High Similarity	NPC200746
0.8922	High Similarity	NPC36217
0.8916	High Similarity	NPC469584
0.8916	High Similarity	NPC36852
0.8916	High Similarity	NPC136674
0.8916	High Similarity	NPC223787
0.8916	High Similarity	NPC236796
0.8916	High Similarity	NPC262286
0.8916	High Similarity	NPC78225
0.8909	High Similarity	NPC149618
0.8909	High Similarity	NPC471800
0.8909	High Similarity	NPC89625
0.8902	High Similarity	NPC245975
0.8882	High Similarity	NPC472449
0.8876	High Similarity	NPC186686
0.8876	High Similarity	NPC146134
0.8876	High Similarity	NPC477689
0.8869	High Similarity	NPC32694
0.8862	High Similarity	NPC45846
0.8862	High Similarity	NPC329091
0.8862	High Similarity	NPC250214
0.8862	High Similarity	NPC95936
0.8855	High Similarity	NPC68093
0.8855	High Similarity	NPC191146
0.8855	High Similarity	NPC472456
0.8855	High Similarity	NPC138243
0.8848	High Similarity	NPC89474
0.8837	High Similarity	NPC241874
0.8824	High Similarity	NPC473286
0.8824	High Similarity	NPC303174
0.8824	High Similarity	NPC293319
0.8817	High Similarity	NPC474150
0.8817	High Similarity	NPC201800
0.8817	High Similarity	NPC83922
0.8817	High Similarity	NPC474162
0.8817	High Similarity	NPC52204
0.8817	High Similarity	NPC329760
0.8817	High Similarity	NPC472448
0.8817	High Similarity	NPC144843
0.881	High Similarity	NPC235018
0.881	High Similarity	NPC472631
0.881	High Similarity	NPC45146
0.881	High Similarity	NPC204290
0.881	High Similarity	NPC471973
0.881	High Similarity	NPC472630
0.881	High Similarity	NPC476980
0.881	High Similarity	NPC84571
0.881	High Similarity	NPC139036
0.881	High Similarity	NPC80375
0.8807	High Similarity	NPC265795
0.8802	High Similarity	NPC472913
0.8802	High Similarity	NPC48208
0.8802	High Similarity	NPC222814
0.8802	High Similarity	NPC245758
0.8802	High Similarity	NPC474836
0.8802	High Similarity	NPC475267
0.8802	High Similarity	NPC472911
0.8802	High Similarity	NPC472910
0.8802	High Similarity	NPC156057
0.8802	High Similarity	NPC27337
0.8802	High Similarity	NPC162869
0.8802	High Similarity	NPC474208
0.8802	High Similarity	NPC472914
0.8802	High Similarity	NPC96167
0.8798	High Similarity	NPC154720
0.8795	High Similarity	NPC20541
0.8795	High Similarity	NPC113906
0.8795	High Similarity	NPC477503
0.8795	High Similarity	NPC470327
0.8795	High Similarity	NPC45849
0.8795	High Similarity	NPC200761
0.8788	High Similarity	NPC289968
0.8786	High Similarity	NPC260263
0.8779	High Similarity	NPC476637
0.8772	High Similarity	NPC13481
0.8772	High Similarity	NPC207575
0.8772	High Similarity	NPC272502
0.8765	High Similarity	NPC249181
0.8765	High Similarity	NPC101769
0.8765	High Similarity	NPC470459
0.8757	High Similarity	NPC134783
0.8757	High Similarity	NPC167678
0.8757	High Similarity	NPC29876
0.8757	High Similarity	NPC471211
0.8757	High Similarity	NPC87431
0.8757	High Similarity	NPC258331
0.8757	High Similarity	NPC471212
0.8757	High Similarity	NPC472634
0.8757	High Similarity	NPC311740
0.875	High Similarity	NPC210459
0.875	High Similarity	NPC152904
0.875	High Similarity	NPC474290
0.875	High Similarity	NPC212290
0.875	High Similarity	NPC235448
0.8743	High Similarity	NPC291878
0.8743	High Similarity	NPC278778

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC113446 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	353
0.1-0.2	974
0.2-0.3	1815
0.3-0.4	2625
0.4-0.5	1875
0.5-0.6	938
0.6-0.7	408
0.7-0.8	139
0.8-0.85	28
0.85-0.9	6
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8706	High Similarity	NPD6232	Discontinued
0.8671	High Similarity	NPD5844	Phase 1
0.8663	High Similarity	NPD7473	Discontinued
0.8623	High Similarity	NPD2801	Approved
0.8623	High Similarity	NPD2393	Clinical (unspecified phase)
0.8563	High Similarity	NPD1934	Approved
0.8412	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8402	Intermediate Similarity	NPD1465	Phase 2
0.8402	Intermediate Similarity	NPD7819	Suspended
0.8371	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8353	Intermediate Similarity	NPD3817	Phase 2
0.8286	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8286	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8286	Intermediate Similarity	NPD6166	Phase 2
0.8266	Intermediate Similarity	NPD5494	Approved
0.8256	Intermediate Similarity	NPD7075	Discontinued
0.8218	Intermediate Similarity	NPD6959	Discontinued
0.8202	Intermediate Similarity	NPD7074	Phase 3
0.8198	Intermediate Similarity	NPD3882	Suspended
0.8197	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8192	Intermediate Similarity	NPD3818	Discontinued
0.8146	Intermediate Similarity	NPD7054	Approved
0.8144	Intermediate Similarity	NPD2532	Approved
0.8144	Intermediate Similarity	NPD2534	Approved
0.8144	Intermediate Similarity	NPD2533	Approved
0.8111	Intermediate Similarity	NPD6559	Discontinued
0.8101	Intermediate Similarity	NPD7472	Approved
0.8084	Intermediate Similarity	NPD1511	Approved
0.8081	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.807	Intermediate Similarity	NPD7411	Suspended
0.8059	Intermediate Similarity	NPD3226	Approved
0.8056	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8012	Intermediate Similarity	NPD4380	Phase 2
0.8011	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7988	Intermediate Similarity	NPD1512	Approved
0.7956	Intermediate Similarity	NPD6797	Phase 2
0.7931	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7929	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7919	Intermediate Similarity	NPD6801	Discontinued
0.7912	Intermediate Similarity	NPD7251	Discontinued
0.791	Intermediate Similarity	NPD1247	Approved
0.7907	Intermediate Similarity	NPD6599	Discontinued
0.7898	Intermediate Similarity	NPD6234	Discontinued
0.7898	Intermediate Similarity	NPD919	Approved
0.7877	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7869	Intermediate Similarity	NPD7808	Phase 3
0.7841	Intermediate Similarity	NPD3749	Approved
0.7841	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7838	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7829	Intermediate Similarity	NPD5402	Approved
0.7784	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7765	Intermediate Similarity	NPD6799	Approved
0.7747	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7725	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7725	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7725	Intermediate Similarity	NPD2346	Discontinued
0.7719	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7714	Intermediate Similarity	NPD37	Approved
0.7701	Intermediate Similarity	NPD8434	Phase 2
0.7692	Intermediate Similarity	NPD7228	Approved
0.7684	Intermediate Similarity	NPD4966	Approved
0.7684	Intermediate Similarity	NPD4965	Approved
0.7684	Intermediate Similarity	NPD4967	Phase 2
0.7679	Intermediate Similarity	NPD1549	Phase 2
0.7667	Intermediate Similarity	NPD5710	Approved
0.7667	Intermediate Similarity	NPD5711	Approved
0.7665	Intermediate Similarity	NPD2935	Discontinued
0.7665	Intermediate Similarity	NPD1551	Phase 2
0.7634	Intermediate Similarity	NPD8312	Approved
0.7634	Intermediate Similarity	NPD8313	Approved
0.763	Intermediate Similarity	NPD920	Approved
0.7629	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7616	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7611	Intermediate Similarity	NPD7199	Phase 2
0.7606	Intermediate Similarity	NPD8150	Discontinued
0.7602	Intermediate Similarity	NPD7435	Discontinued
0.76	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD7783	Phase 2
0.7588	Intermediate Similarity	NPD3750	Approved
0.7584	Intermediate Similarity	NPD7768	Phase 2
0.7538	Intermediate Similarity	NPD6780	Approved
0.7538	Intermediate Similarity	NPD6776	Approved
0.7538	Intermediate Similarity	NPD6781	Approved
0.7538	Intermediate Similarity	NPD6782	Approved
0.7538	Intermediate Similarity	NPD6777	Approved
0.7538	Intermediate Similarity	NPD6779	Approved
0.7538	Intermediate Similarity	NPD6778	Approved
0.753	Intermediate Similarity	NPD230	Phase 1
0.7529	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7527	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7514	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD8151	Discontinued
0.75	Intermediate Similarity	NPD1510	Phase 2
0.75	Intermediate Similarity	NPD2799	Discontinued
0.75	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7486	Intermediate Similarity	NPD1653	Approved
0.7485	Intermediate Similarity	NPD1607	Approved
0.7485	Intermediate Similarity	NPD4628	Phase 3
0.7485	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7457	Intermediate Similarity	NPD7390	Discontinued
0.7456	Intermediate Similarity	NPD2796	Approved
0.7456	Intermediate Similarity	NPD6099	Approved
0.7456	Intermediate Similarity	NPD6100	Approved
0.7432	Intermediate Similarity	NPD3926	Phase 2
0.7429	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7429	Intermediate Similarity	NPD5403	Approved
0.7427	Intermediate Similarity	NPD2800	Approved
0.7425	Intermediate Similarity	NPD447	Suspended
0.7405	Intermediate Similarity	NPD3751	Discontinued
0.7399	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.738	Intermediate Similarity	NPD5953	Discontinued
0.7377	Intermediate Similarity	NPD3787	Discontinued
0.7376	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7376	Intermediate Similarity	NPD7874	Approved
0.7365	Intermediate Similarity	NPD943	Approved
0.7365	Intermediate Similarity	NPD1240	Approved
0.7341	Intermediate Similarity	NPD6190	Approved
0.7337	Intermediate Similarity	NPD7696	Phase 3
0.7337	Intermediate Similarity	NPD7697	Approved
0.7337	Intermediate Similarity	NPD7698	Approved
0.7326	Intermediate Similarity	NPD1243	Approved
0.7314	Intermediate Similarity	NPD5401	Approved
0.73	Intermediate Similarity	NPD7870	Phase 2
0.73	Intermediate Similarity	NPD7871	Phase 2
0.7294	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7294	Intermediate Similarity	NPD3748	Approved
0.7286	Intermediate Similarity	NPD6823	Phase 2
0.7282	Intermediate Similarity	NPD6535	Approved
0.7282	Intermediate Similarity	NPD6534	Approved
0.7277	Intermediate Similarity	NPD7701	Phase 2
0.7273	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD7286	Phase 2
0.7262	Intermediate Similarity	NPD1613	Approved
0.7262	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7249	Intermediate Similarity	NPD7240	Approved
0.7249	Intermediate Similarity	NPD7685	Pre-registration
0.7247	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7229	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7189	Intermediate Similarity	NPD7229	Phase 3
0.7186	Intermediate Similarity	NPD4625	Phase 3
0.7184	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7172	Intermediate Similarity	NPD7700	Phase 2
0.7172	Intermediate Similarity	NPD7699	Phase 2
0.7171	Intermediate Similarity	NPD7801	Approved
0.7159	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD2313	Discontinued
0.7143	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7136	Intermediate Similarity	NPD8285	Discontinued
0.7119	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7118	Intermediate Similarity	NPD1933	Approved
0.7083	Intermediate Similarity	NPD3027	Phase 3
0.7076	Intermediate Similarity	NPD6651	Approved
0.7066	Intermediate Similarity	NPD9494	Approved
0.7059	Intermediate Similarity	NPD5242	Approved
0.7059	Intermediate Similarity	NPD4060	Phase 1
0.7056	Intermediate Similarity	NPD7458	Discontinued
0.7052	Intermediate Similarity	NPD5406	Approved
0.7052	Intermediate Similarity	NPD5404	Approved
0.7052	Intermediate Similarity	NPD5408	Approved
0.7052	Intermediate Similarity	NPD5405	Approved
0.7047	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD8319	Approved
0.7044	Intermediate Similarity	NPD8320	Phase 1
0.7043	Intermediate Similarity	NPD8127	Discontinued
0.7041	Intermediate Similarity	NPD3268	Approved
0.7035	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7031	Intermediate Similarity	NPD7549	Discontinued
0.7031	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7028	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7028	Intermediate Similarity	NPD7907	Approved
0.7027	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7024	Intermediate Similarity	NPD6832	Phase 2
0.6994	Remote Similarity	NPD4308	Phase 3
0.699	Remote Similarity	NPD4287	Approved
0.6978	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.697	Remote Similarity	NPD6213	Phase 3
0.697	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.697	Remote Similarity	NPD6212	Phase 3
0.6965	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD5353	Approved
0.6947	Remote Similarity	NPD7177	Discontinued
0.6946	Remote Similarity	NPD1203	Approved
0.6941	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6941	Remote Similarity	NPD7985	Registered
0.6934	Remote Similarity	NPD4111	Phase 1
0.6934	Remote Similarity	NPD4665	Approved
0.6932	Remote Similarity	NPD6674	Discontinued
0.6919	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6919	Remote Similarity	NPD5124	Phase 1
0.6919	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD2344	Approved
0.6914	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6902	Remote Similarity	NPD8455	Phase 2
0.6897	Remote Similarity	NPD7033	Discontinued
0.6893	Remote Similarity	NPD7584	Approved
0.6893	Remote Similarity	NPD7003	Approved
0.6889	Remote Similarity	NPD6273	Approved
0.6889	Remote Similarity	NPD1940	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD9269	Phase 2

Structure

CID113446 OpenBabel06191715462D 29 32 0 0 0 0 0 0 0 0999 V2000 -6.2198 -0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3492 -1.7515 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 -4.4843 -3.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7859 -0.9253 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 -4.9182 -2.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9154 -2.6525 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 -4.7887 -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 -1.7321 0.0000 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 -4.3548 -1.9010 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 -4.3548 -0.0990 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 -5.0476 -4.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4787 -3.4787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 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 -4.9783 0.6828 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 -3.3799 0.1235 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 8 1 0 0 0 0 2 9 1 0 0 0 0 3 21 1 0 0 0 0 4 21 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 22 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 2 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 15 25 1 0 0 0 0 16 19 2 0 0 0 0 16 27 1 0 0 0 0 17 27 1 0 0 0 0 18 29 1 0 0 0 0 19 28 1 0 0 0 0 20 26 2 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44254336
ChEMBL	CHEMBL1080425
ZINC

Physicochemical Properties

Molecular Weight:	398.10
ALogP:	0.1368
MLogP:	2.89
XLogP:	2.476
# Rotatable Bonds:	7
Polar Surface Area:	119.36
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	29

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