NPASS Natural Product

Natural Product: NPC261502

Natural Product ID:	NPC261502
Common Name:	Dicitrinin A
IUPAC Name:
Synonyms:
Molecular Formula:	C23H24O5
Standard InCHIKey:	WZDGQCYEIYZRBL-NRMKKVEVSA-N
Standard InCHI:	InChI=1S/C23H24O5/c1-8-12(5)26-21-18-15(7-14(24)10(3)16(8)18)28-23-19(21)20(25)11(4)17-9(2)13(6)27-22(17)23/h7-9,12-13,25H,1-6H3/t8-,9-,12-,13-/m1/s1
Canonical SMILES:	C[C@H]1Oc2c3c(oc4c2c([C@@H]1C)c(C)c(=O)c4)c1O[C@@H]([C@H](c1c(c3O)C)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO18898	Madhuca utilis	Species	Sapotaceae	Eukaryota	UNPD*
NPO32513	Penicillium citrinum	Under-species	NA	NA	PMID[18281952]
NPO33186	penicillium citrinum hgy1-5	Species	Aspergillaceae	Eukaryota	PMID[21761866]
NPO19146	Cosmos bipinnatus	Species	Asteraceae	Eukaryota	UNPD*
NPO19366	Penicillium citrinum	Species	Aspergillaceae	Eukaryota	PMID[26295595]
NPO20842	Beauveria felina	Species	Cordycipitaceae	Eukaryota	PMID[26295595]
NPO16902	Dendroctonus brevicomis	Species	Curculionidae	Eukaryota	UNPD*
NPO11741	Glycosmis parviflora	Species	Rutaceae	Eukaryota	UNPD*
NPO19812	Pimelea simplex	Species	Thymelaeaceae	Eukaryota	UNPD*
NPO14131	Phyllanthus maderaspatensis	Species	Phyllanthaceae	Eukaryota	UNPD*
NPO18223	Dictyostelium brefeldianum	Species	NA	Eukaryota	UNPD*
NPO17984	Aplysia angasi	Species	Aplysiidae	Eukaryota	UNPD*
NPO19551	Cocculus pendulus	Species	Menispermaceae	Eukaryota	UNPD*
NPO19681	Hypoxis filiformis	Species	Hypoxidaceae	Eukaryota	UNPD*
NPO19611	Ipomoea tuberosa	Species	Convolvulaceae	Eukaryota	UNPD*
NPO18651	Piper lolot	Species	Piperaceae	Eukaryota	UNPD*
NPO10921	Cercospora ligustri	Species	Mycosphaerellaceae	Eukaryota	UNPD*
NPO12352	Magnolia baillonii	Species	Magnoliaceae	Eukaryota	UNPD*
NPO13189	Carex folliculata	Species	Cyperaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
IC50	4
Others	1

Activity Type	# Activity
Cell Line	3
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		LD99	=	6.3	ug/ml	18281952
NPT1	Others	Radical scavenging activity		IC50	=	10600	nM	18281952
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	10000	nM	21761866
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	>	10000	nM	21761866
NPT91	Cell Line	KB	Homo sapiens	IC50	>	10000	nM	21761866

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 NPC261502 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	264
0.1-0.2	1142
0.2-0.3	2412
0.3-0.4	5602
0.4-0.5	7853
0.5-0.6	2885
0.6-0.7	5144
0.7-0.8	5402
0.8-0.85	177
0.85-0.9	6
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.965	High Similarity	NPC10010
0.9085	High Similarity	NPC470209
0.8917	High Similarity	NPC45760
0.8693	High Similarity	NPC188578
0.8693	High Similarity	NPC80918
0.8684	High Similarity	NPC160196
0.8608	High Similarity	NPC475055
0.8591	High Similarity	NPC469557
0.8477	Intermediate Similarity	NPC21776
0.8477	Intermediate Similarity	NPC16269
0.8467	Intermediate Similarity	NPC221318
0.8456	Intermediate Similarity	NPC85264
0.8456	Intermediate Similarity	NPC47633
0.8456	Intermediate Similarity	NPC258083
0.8456	Intermediate Similarity	NPC102044
0.8411	Intermediate Similarity	NPC233980
0.84	Intermediate Similarity	NPC63879
0.84	Intermediate Similarity	NPC45257
0.84	Intermediate Similarity	NPC93323
0.84	Intermediate Similarity	NPC280092
0.84	Intermediate Similarity	NPC12641
0.8395	Intermediate Similarity	NPC475805
0.8378	Intermediate Similarity	NPC27495
0.8375	Intermediate Similarity	NPC208120
0.8375	Intermediate Similarity	NPC173587
0.8355	Intermediate Similarity	NPC101376
0.8345	Intermediate Similarity	NPC105554
0.8344	Intermediate Similarity	NPC101107
0.8333	Intermediate Similarity	NPC60084
0.8333	Intermediate Similarity	NPC232936
0.8333	Intermediate Similarity	NPC477616
0.8333	Intermediate Similarity	NPC126204
0.8323	Intermediate Similarity	NPC102372
0.8323	Intermediate Similarity	NPC146584
0.8323	Intermediate Similarity	NPC25361
0.8323	Intermediate Similarity	NPC21016
0.8322	Intermediate Similarity	NPC279851
0.8322	Intermediate Similarity	NPC247291
0.8322	Intermediate Similarity	NPC472520
0.8301	Intermediate Similarity	NPC473408
0.8282	Intermediate Similarity	NPC476637
0.8282	Intermediate Similarity	NPC213416
0.828	Intermediate Similarity	NPC267242
0.8278	Intermediate Similarity	NPC50250
0.8278	Intermediate Similarity	NPC473108
0.8272	Intermediate Similarity	NPC272502
0.8267	Intermediate Similarity	NPC107161
0.8261	Intermediate Similarity	NPC197168
0.8261	Intermediate Similarity	NPC273959
0.8255	Intermediate Similarity	NPC259519
0.8255	Intermediate Similarity	NPC254759
0.8255	Intermediate Similarity	NPC160283
0.825	Intermediate Similarity	NPC66288
0.8243	Intermediate Similarity	NPC276328
0.8243	Intermediate Similarity	NPC477938
0.8235	Intermediate Similarity	NPC116019
0.8235	Intermediate Similarity	NPC474397
0.8231	Intermediate Similarity	NPC472521
0.821	Intermediate Similarity	NPC326520
0.8204	Intermediate Similarity	NPC246877
0.82	Intermediate Similarity	NPC263261
0.82	Intermediate Similarity	NPC311530
0.82	Intermediate Similarity	NPC87725
0.82	Intermediate Similarity	NPC265075
0.8194	Intermediate Similarity	NPC158784
0.8188	Intermediate Similarity	NPC292882
0.8188	Intermediate Similarity	NPC471388
0.8182	Intermediate Similarity	NPC71726
0.8182	Intermediate Similarity	NPC212142
0.8176	Intermediate Similarity	NPC173660
0.8176	Intermediate Similarity	NPC327735
0.8176	Intermediate Similarity	NPC126101
0.8176	Intermediate Similarity	NPC309031
0.817	Intermediate Similarity	NPC112251
0.8163	Intermediate Similarity	NPC147030
0.816	Intermediate Similarity	NPC43319
0.816	Intermediate Similarity	NPC472452
0.816	Intermediate Similarity	NPC170245
0.8158	Intermediate Similarity	NPC36732
0.8153	Intermediate Similarity	NPC470769
0.8151	Intermediate Similarity	NPC18842
0.8148	Intermediate Similarity	NPC270837
0.8146	Intermediate Similarity	NPC204347
0.8146	Intermediate Similarity	NPC469564
0.8146	Intermediate Similarity	NPC59841
0.8146	Intermediate Similarity	NPC475891
0.8146	Intermediate Similarity	NPC2613
0.8141	Intermediate Similarity	NPC2745
0.8141	Intermediate Similarity	NPC302915
0.8137	Intermediate Similarity	NPC474186
0.8137	Intermediate Similarity	NPC65746
0.8137	Intermediate Similarity	NPC278427
0.8133	Intermediate Similarity	NPC309124
0.8133	Intermediate Similarity	NPC184797
0.8113	Intermediate Similarity	NPC164244
0.811	Intermediate Similarity	NPC218226
0.8108	Intermediate Similarity	NPC195022
0.8105	Intermediate Similarity	NPC472457
0.8105	Intermediate Similarity	NPC90645
0.8101	Intermediate Similarity	NPC268484
0.8101	Intermediate Similarity	NPC159922
0.8098	Intermediate Similarity	NPC303174
0.8098	Intermediate Similarity	NPC156432
0.8095	Intermediate Similarity	NPC472522
0.8092	Intermediate Similarity	NPC230157
0.8092	Intermediate Similarity	NPC472451
0.8089	Intermediate Similarity	NPC157783
0.8089	Intermediate Similarity	NPC325860
0.8086	Intermediate Similarity	NPC472402
0.8086	Intermediate Similarity	NPC229632
0.8086	Intermediate Similarity	NPC294965
0.8086	Intermediate Similarity	NPC81679
0.8079	Intermediate Similarity	NPC471389
0.8077	Intermediate Similarity	NPC195561
0.8075	Intermediate Similarity	NPC475886
0.8075	Intermediate Similarity	NPC474287
0.8067	Intermediate Similarity	NPC127218
0.8067	Intermediate Similarity	NPC232164
0.8067	Intermediate Similarity	NPC260741
0.8067	Intermediate Similarity	NPC70682
0.8067	Intermediate Similarity	NPC25966
0.8067	Intermediate Similarity	NPC236306
0.8067	Intermediate Similarity	NPC473739
0.8067	Intermediate Similarity	NPC319647
0.8067	Intermediate Similarity	NPC32630
0.8067	Intermediate Similarity	NPC245207
0.8063	Intermediate Similarity	NPC165977
0.8063	Intermediate Similarity	NPC125495
0.8063	Intermediate Similarity	NPC217677
0.8063	Intermediate Similarity	NPC470827
0.8054	Intermediate Similarity	NPC205442
0.8052	Intermediate Similarity	NPC260397
0.805	Intermediate Similarity	NPC202249
0.805	Intermediate Similarity	NPC188962
0.805	Intermediate Similarity	NPC42871
0.8049	Intermediate Similarity	NPC128293
0.8049	Intermediate Similarity	NPC37870
0.8049	Intermediate Similarity	NPC120593
0.8041	Intermediate Similarity	NPC474478
0.8041	Intermediate Similarity	NPC16485
0.8041	Intermediate Similarity	NPC209199
0.8041	Intermediate Similarity	NPC145769
0.8039	Intermediate Similarity	NPC284881
0.8039	Intermediate Similarity	NPC474444
0.8039	Intermediate Similarity	NPC473845
0.8039	Intermediate Similarity	NPC264706
0.8039	Intermediate Similarity	NPC93433
0.8039	Intermediate Similarity	NPC471763
0.8039	Intermediate Similarity	NPC469795
0.8038	Intermediate Similarity	NPC218628
0.8038	Intermediate Similarity	NPC223720
0.8037	Intermediate Similarity	NPC186686
0.8037	Intermediate Similarity	NPC236132
0.8037	Intermediate Similarity	NPC475985
0.8026	Intermediate Similarity	NPC175838
0.8025	Intermediate Similarity	NPC474187
0.8025	Intermediate Similarity	NPC474351
0.8025	Intermediate Similarity	NPC40037
0.8025	Intermediate Similarity	NPC216917
0.8025	Intermediate Similarity	NPC475883
0.8024	Intermediate Similarity	NPC470942
0.8013	Intermediate Similarity	NPC181452
0.8013	Intermediate Similarity	NPC176903
0.8013	Intermediate Similarity	NPC144284
0.8013	Intermediate Similarity	NPC220006
0.8013	Intermediate Similarity	NPC30688
0.8012	Intermediate Similarity	NPC470828
0.8012	Intermediate Similarity	NPC85121
0.8012	Intermediate Similarity	NPC186113
0.8012	Intermediate Similarity	NPC469658
0.8012	Intermediate Similarity	NPC472276
0.8	Intermediate Similarity	NPC474282
0.8	Intermediate Similarity	NPC6588
0.8	Intermediate Similarity	NPC477154
0.8	Intermediate Similarity	NPC176051
0.8	Intermediate Similarity	NPC276490
0.8	Intermediate Similarity	NPC117854
0.8	Intermediate Similarity	NPC474024
0.8	Intermediate Similarity	NPC107551
0.8	Intermediate Similarity	NPC266006
0.8	Intermediate Similarity	NPC30720
0.8	Intermediate Similarity	NPC326797
0.8	Intermediate Similarity	NPC102904
0.8	Intermediate Similarity	NPC103976
0.8	Intermediate Similarity	NPC178129
0.7988	Intermediate Similarity	NPC473286
0.7988	Intermediate Similarity	NPC239752
0.7988	Intermediate Similarity	NPC275780
0.7988	Intermediate Similarity	NPC472450
0.7987	Intermediate Similarity	NPC327382
0.7987	Intermediate Similarity	NPC163898
0.7987	Intermediate Similarity	NPC181615
0.7987	Intermediate Similarity	NPC180953
0.7987	Intermediate Similarity	NPC134968
0.7987	Intermediate Similarity	NPC307466
0.7987	Intermediate Similarity	NPC476841
0.7987	Intermediate Similarity	NPC273248
0.7987	Intermediate Similarity	NPC476843
0.7975	Intermediate Similarity	NPC261470
0.7975	Intermediate Similarity	NPC52204

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC261502 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	275
0.1-0.2	895
0.2-0.3	1892
0.3-0.4	2755
0.4-0.5	1842
0.5-0.6	964
0.6-0.7	444
0.7-0.8	94
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7952	Intermediate Similarity	NPD5844	Phase 1
0.7853	Intermediate Similarity	NPD5494	Approved
0.7852	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7852	Intermediate Similarity	NPD5124	Phase 1
0.7843	Intermediate Similarity	NPD6674	Discontinued
0.7707	Intermediate Similarity	NPD2533	Approved
0.7707	Intermediate Similarity	NPD2534	Approved
0.7707	Intermediate Similarity	NPD2532	Approved
0.7702	Intermediate Similarity	NPD37	Approved
0.7683	Intermediate Similarity	NPD6234	Discontinued
0.7669	Intermediate Similarity	NPD4966	Approved
0.7669	Intermediate Similarity	NPD4967	Phase 2
0.7669	Intermediate Similarity	NPD4965	Approved
0.7654	Intermediate Similarity	NPD2801	Approved
0.7654	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7593	Intermediate Similarity	NPD1934	Approved
0.759	Intermediate Similarity	NPD6959	Discontinued
0.7562	Intermediate Similarity	NPD1653	Approved
0.755	Intermediate Similarity	NPD1613	Approved
0.755	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7534	Intermediate Similarity	NPD4749	Approved
0.7533	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7533	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7533	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7515	Intermediate Similarity	NPD7473	Discontinued
0.75	Intermediate Similarity	NPD2800	Approved
0.7483	Intermediate Similarity	NPD6696	Suspended
0.7471	Intermediate Similarity	NPD7228	Approved
0.7467	Intermediate Similarity	NPD4625	Phase 3
0.7467	Intermediate Similarity	NPD3027	Phase 3
0.7452	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.745	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.744	Intermediate Similarity	NPD6232	Discontinued
0.74	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.74	Intermediate Similarity	NPD4908	Phase 1
0.7368	Intermediate Similarity	NPD3818	Discontinued
0.7353	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7353	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7353	Intermediate Similarity	NPD6166	Phase 2
0.7349	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7349	Intermediate Similarity	NPD3882	Suspended
0.7343	Intermediate Similarity	NPD7340	Approved
0.7342	Intermediate Similarity	NPD3750	Approved
0.7333	Intermediate Similarity	NPD2861	Phase 2
0.7308	Intermediate Similarity	NPD6100	Approved
0.7308	Intermediate Similarity	NPD6099	Approved
0.7278	Intermediate Similarity	NPD7199	Phase 2
0.7267	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD4380	Phase 2
0.7254	Intermediate Similarity	NPD1398	Phase 1
0.7233	Intermediate Similarity	NPD7982	Clinical (unspecified phase)
0.7229	Intermediate Similarity	NPD1465	Phase 2
0.7225	Intermediate Similarity	NPD7054	Approved
0.7208	Intermediate Similarity	NPD4060	Phase 1
0.7205	Intermediate Similarity	NPD1511	Approved
0.72	Intermediate Similarity	NPD6559	Discontinued
0.7193	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD7985	Registered
0.7186	Intermediate Similarity	NPD3817	Phase 2
0.7186	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7184	Intermediate Similarity	NPD7074	Phase 3
0.7184	Intermediate Similarity	NPD7472	Approved
0.7176	Intermediate Similarity	NPD1247	Approved
0.717	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7162	Intermediate Similarity	NPD1610	Phase 2
0.7159	Intermediate Similarity	NPD7549	Discontinued
0.7159	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD5710	Approved
0.7135	Intermediate Similarity	NPD5711	Approved
0.7126	Intermediate Similarity	NPD7819	Suspended
0.7117	Intermediate Similarity	NPD1512	Approved
0.7111	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7102	Intermediate Similarity	NPD7240	Approved
0.7097	Intermediate Similarity	NPD3620	Phase 2
0.7097	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD5402	Approved
0.7076	Intermediate Similarity	NPD8127	Discontinued
0.7062	Intermediate Similarity	NPD7808	Phase 3
0.7055	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7047	Intermediate Similarity	NPD3705	Approved
0.7047	Intermediate Similarity	NPD422	Phase 1
0.7045	Intermediate Similarity	NPD6797	Phase 2
0.7027	Intermediate Similarity	NPD4626	Approved
0.7025	Intermediate Similarity	NPD3748	Approved
0.7012	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD1548	Phase 1
0.7006	Intermediate Similarity	NPD6651	Approved
0.7006	Intermediate Similarity	NPD7251	Discontinued
0.7	Intermediate Similarity	NPD2424	Discontinued
0.7	Intermediate Similarity	NPD7075	Discontinued
0.7	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD6801	Discontinued
0.6959	Remote Similarity	NPD5691	Approved
0.6959	Remote Similarity	NPD919	Approved
0.6957	Remote Similarity	NPD1652	Phase 2
0.6949	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD7644	Approved
0.6937	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD5763	Approved
0.6937	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD5762	Approved
0.6936	Remote Similarity	NPD7229	Phase 3
0.6932	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD2970	Approved
0.6897	Remote Similarity	NPD2969	Approved
0.6894	Remote Similarity	NPD1549	Phase 2
0.6886	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD3751	Discontinued
0.6875	Remote Similarity	NPD2796	Approved
0.6857	Remote Similarity	NPD27	Approved
0.6857	Remote Similarity	NPD2489	Approved
0.6848	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD7028	Phase 2
0.6842	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD7768	Phase 2
0.6833	Remote Similarity	NPD7311	Approved
0.6833	Remote Similarity	NPD7313	Approved
0.6833	Remote Similarity	NPD7310	Approved
0.6833	Remote Similarity	NPD7312	Approved
0.6832	Remote Similarity	NPD6005	Phase 3
0.6832	Remote Similarity	NPD6004	Phase 3
0.6832	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD6002	Phase 3
0.6832	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD5929	Approved
0.6813	Remote Similarity	NPD1510	Phase 2
0.6813	Remote Similarity	NPD4663	Approved
0.681	Remote Similarity	NPD4110	Phase 3
0.681	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6805	Remote Similarity	NPD5089	Approved
0.6805	Remote Similarity	NPD7411	Suspended
0.6805	Remote Similarity	NPD5090	Approved
0.6797	Remote Similarity	NPD8651	Approved
0.6796	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6796	Remote Similarity	NPD7309	Approved
0.6788	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6784	Remote Similarity	NPD2560	Approved
0.6784	Remote Similarity	NPD2563	Approved
0.6776	Remote Similarity	NPD7906	Approved
0.6774	Remote Similarity	NPD3018	Phase 2
0.6772	Remote Similarity	NPD4140	Approved
0.677	Remote Similarity	NPD2935	Discontinued
0.6766	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6766	Remote Similarity	NPD5403	Approved
0.6761	Remote Similarity	NPD4481	Phase 3
0.6757	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6755	Remote Similarity	NPD3496	Discontinued
0.6752	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6747	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6746	Remote Similarity	NPD6599	Discontinued
0.6743	Remote Similarity	NPD3787	Discontinued
0.6743	Remote Similarity	NPD3051	Approved
0.674	Remote Similarity	NPD8313	Approved
0.674	Remote Similarity	NPD4578	Approved
0.674	Remote Similarity	NPD8312	Approved
0.674	Remote Similarity	NPD4577	Approved
0.6736	Remote Similarity	NPD4750	Phase 3
0.6732	Remote Similarity	NPD3600	Clinical (unspecified phase)
0.673	Remote Similarity	NPD5735	Approved
0.6728	Remote Similarity	NPD2346	Discontinued
0.672	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6711	Remote Similarity	NPD1611	Approved
0.6707	Remote Similarity	NPD4628	Phase 3
0.6707	Remote Similarity	NPD6331	Phase 2
0.6707	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD5261	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD8166	Discontinued
0.6706	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD3749	Approved
0.6705	Remote Similarity	NPD3926	Phase 2
0.6689	Remote Similarity	NPD6671	Approved
0.6687	Remote Similarity	NPD4357	Discontinued
0.6687	Remote Similarity	NPD1607	Approved
0.6687	Remote Similarity	NPD7390	Discontinued
0.6687	Remote Similarity	NPD4097	Suspended
0.6686	Remote Similarity	NPD4005	Discontinued
0.6686	Remote Similarity	NPD3226	Approved
0.6685	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6685	Remote Similarity	NPD6843	Phase 3
0.6685	Remote Similarity	NPD6842	Approved
0.6685	Remote Similarity	NPD6841	Approved
0.6667	Remote Similarity	NPD920	Approved
0.6667	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5283	Phase 1
0.6649	Remote Similarity	NPD2494	Approved
0.6649	Remote Similarity	NPD2493	Approved
0.6648	Remote Similarity	NPD6071	Discontinued
0.6647	Remote Similarity	NPD5401	Approved
0.6646	Remote Similarity	NPD3268	Approved
0.6646	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6645	Remote Similarity	NPD2797	Approved
0.6632	Remote Similarity	NPD4582	Approved
0.6632	Remote Similarity	NPD4583	Approved
0.663	Remote Similarity	NPD8434	Phase 2
0.6626	Remote Similarity	NPD7266	Discontinued
0.6625	Remote Similarity	NPD230	Phase 1

Structure

CID261502 OpenBabel06191716062D 28 32 0 0 1 0 0 0 0 0999 V2000 4.2207 -0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6916 3.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1586 -1.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 3.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2201 1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3763 2.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0128 -1.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 0.0010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6911 2.9263 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3678 -1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 2.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3790 0.9768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5348 2.4382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6904 -1.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8452 -0.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5349 -0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 2.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6902 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 1.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 2.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6899 0.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8455 1.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6907 -2.5580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6855 2.9251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5343 1.4644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5346 1.4630 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 3 10 1 0 0 0 0 4 11 1 0 0 0 0 7 14 1 0 0 0 0 7 15 2 0 0 0 0 8 1 1 1 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 2 1 1 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 11 20 1 0 0 0 0 12 5 1 6 0 0 0 12 26 1 0 0 0 0 13 6 1 6 0 0 0 13 27 1 0 0 0 0 14 24 2 0 0 0 0 15 18 1 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 17 22 1 0 0 0 0 18 21 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11682371
ChEMBL	CHEMBL514105
ZINC

Physicochemical Properties

Molecular Weight:	380.16
ALogP:	0.1825
MLogP:	3.44
XLogP:	2.734
# Rotatable Bonds:	7
Polar Surface Area:	64.99
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	28

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