NPASS Natural Product

Natural Product: NPC472709

Natural Product ID:	NPC472709
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C27H36O11
Standard InCHIKey:	DAPCPLQFHONFRT-NKMYOPCVSA-N
Standard InCHI:	InChI=1S/C27H36O11/c1-13-21(29)23(31)24(32)27(37-13)36-12-17-16-8-14(6-5-7-28)9-20(35-4)26(16)38-25(17)15-10-18(33-2)22(30)19(11-15)34-3/h8-11,13,17,21,23-25,27-32H,5-7,12H2,1-4H3/t13-,17-,21-,23+,24+,25+,27+/m0/s1
Canonical SMILES:	OCCCc1cc2[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H](Oc2c(c1)OC)c1cc(OC)c(c(c1)OC)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
NPO26327	Chaenomeles sinensis	Species	Rosaceae	Eukaryota	Twigs			PMID[25894905]

Biological Activity

Activity Type	# Activity
IC50	4
Others	2

Activity Type	# Activity
Cell Line	5
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT76	Cell Line	C6	Rattus norvegicus	Activity	=	151.74	%	26341134
NPT2	Others	Unspecified		Activity	=	98.2	%	22779787
NPT146	Cell Line	SK-OV-3	Homo sapiens	IC50	>	10000	nM	19015349
NPT147	Cell Line	SK-MEL-2	Homo sapiens	IC50	>	10000	nM	26351042
NPT148	Cell Line	HCT-15	Homo sapiens	IC50	>	10000	nM	26178912
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	Open TG-GATES in vivo data: Hematology

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 NPC472709 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	305
0.1-0.2	1147
0.2-0.3	2543
0.3-0.4	5885
0.4-0.5	6707
0.5-0.6	3417
0.6-0.7	4474
0.7-0.8	4691
0.8-0.85	1023
0.85-0.9	552
0.9-0.95	122
0.95-1	23

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC472710
0.972	High Similarity	NPC270751
0.965	High Similarity	NPC114505
0.965	High Similarity	NPC15956
0.965	High Similarity	NPC224674
0.965	High Similarity	NPC31325
0.965	High Similarity	NPC213074
0.965	High Similarity	NPC39657
0.965	High Similarity	NPC193473
0.965	High Similarity	NPC275284
0.9583	High Similarity	NPC130449
0.9583	High Similarity	NPC248132
0.9577	High Similarity	NPC472712
0.9577	High Similarity	NPC473046
0.9577	High Similarity	NPC187774
0.9577	High Similarity	NPC472713
0.9577	High Similarity	NPC118385
0.9517	High Similarity	NPC55158
0.9517	High Similarity	NPC286235
0.9517	High Similarity	NPC51328
0.951	High Similarity	NPC476301
0.951	High Similarity	NPC475096
0.951	High Similarity	NPC43508
0.9456	High Similarity	NPC302610
0.9452	High Similarity	NPC98624
0.9444	High Similarity	NPC99515
0.9444	High Similarity	NPC190714
0.9441	High Similarity	NPC79429
0.9441	High Similarity	NPC217635
0.9441	High Similarity	NPC471667
0.9437	High Similarity	NPC472714
0.9437	High Similarity	NPC5262
0.9379	High Similarity	NPC227902
0.9375	High Similarity	NPC307466
0.9375	High Similarity	NPC161700
0.9375	High Similarity	NPC277867
0.9371	High Similarity	NPC470950
0.9371	High Similarity	NPC185307
0.932	High Similarity	NPC225815
0.932	High Similarity	NPC9933
0.932	High Similarity	NPC185955
0.932	High Similarity	NPC145979
0.932	High Similarity	NPC469707
0.932	High Similarity	NPC469706
0.932	High Similarity	NPC182368
0.932	High Similarity	NPC260781
0.932	High Similarity	NPC214326
0.932	High Similarity	NPC218041
0.9315	High Similarity	NPC175976
0.9315	High Similarity	NPC71726
0.931	High Similarity	NPC260397
0.931	High Similarity	NPC125755
0.9306	High Similarity	NPC63879
0.9306	High Similarity	NPC25292
0.9306	High Similarity	NPC470235
0.9306	High Similarity	NPC473045
0.9306	High Similarity	NPC129417
0.9306	High Similarity	NPC283995
0.9301	High Similarity	NPC475084
0.9301	High Similarity	NPC189115
0.9301	High Similarity	NPC476356
0.9301	High Similarity	NPC253878
0.9301	High Similarity	NPC469559
0.9241	High Similarity	NPC22150
0.9241	High Similarity	NPC279298
0.9241	High Similarity	NPC38041
0.9241	High Similarity	NPC180953
0.9236	High Similarity	NPC81638
0.9236	High Similarity	NPC85264
0.9236	High Similarity	NPC102044
0.9236	High Similarity	NPC47633
0.9236	High Similarity	NPC37793
0.9236	High Similarity	NPC46092
0.9236	High Similarity	NPC473044
0.9231	High Similarity	NPC263261
0.9231	High Similarity	NPC471414
0.9231	High Similarity	NPC469661
0.9231	High Similarity	NPC472711
0.9231	High Similarity	NPC87725
0.92	High Similarity	NPC159922
0.9195	High Similarity	NPC21902
0.9184	High Similarity	NPC166584
0.9184	High Similarity	NPC301961
0.9178	High Similarity	NPC112861
0.9178	High Similarity	NPC226540
0.9172	High Similarity	NPC280092
0.9172	High Similarity	NPC168579
0.9172	High Similarity	NPC93323
0.9172	High Similarity	NPC12641
0.9172	High Similarity	NPC469313
0.9172	High Similarity	NPC45257
0.9172	High Similarity	NPC76176
0.9172	High Similarity	NPC138227
0.9167	High Similarity	NPC41782
0.9161	High Similarity	NPC184797
0.9161	High Similarity	NPC309124
0.9155	High Similarity	NPC474039
0.9122	High Similarity	NPC240521
0.9122	High Similarity	NPC55715
0.9122	High Similarity	NPC35877
0.9122	High Similarity	NPC95392
0.9116	High Similarity	NPC473480
0.9116	High Similarity	NPC15538
0.9116	High Similarity	NPC101376
0.911	High Similarity	NPC18979
0.911	High Similarity	NPC181615
0.9103	High Similarity	NPC252169
0.9103	High Similarity	NPC477898
0.9097	High Similarity	NPC247291
0.9097	High Similarity	NPC311530
0.9091	High Similarity	NPC232164
0.9091	High Similarity	NPC260741
0.9091	High Similarity	NPC473739
0.9091	High Similarity	NPC292487
0.9091	High Similarity	NPC212770
0.9091	High Similarity	NPC70682
0.9091	High Similarity	NPC98777
0.9091	High Similarity	NPC236306
0.9085	High Similarity	NPC241600
0.9085	High Similarity	NPC173726
0.9085	High Similarity	NPC470802
0.9079	High Similarity	NPC228357
0.9067	High Similarity	NPC59692
0.906	High Similarity	NPC238140
0.9054	High Similarity	NPC280945
0.9048	High Similarity	NPC317053
0.9048	High Similarity	NPC324492
0.9041	High Similarity	NPC164183
0.9041	High Similarity	NPC84181
0.9034	High Similarity	NPC246947
0.9034	High Similarity	NPC107161
0.9028	High Similarity	NPC226547
0.9028	High Similarity	NPC177868
0.9028	High Similarity	NPC259519
0.9021	High Similarity	NPC470413
0.9021	High Similarity	NPC138738
0.9021	High Similarity	NPC65530
0.9021	High Similarity	NPC59324
0.9021	High Similarity	NPC477938
0.9014	High Similarity	NPC260898
0.9014	High Similarity	NPC236522
0.9014	High Similarity	NPC47398
0.9014	High Similarity	NPC234333
0.9007	High Similarity	NPC78809
0.9	High Similarity	NPC473621
0.8993	High Similarity	NPC44452
0.8986	High Similarity	NPC320671
0.8986	High Similarity	NPC21776
0.8986	High Similarity	NPC327412
0.8986	High Similarity	NPC328567
0.8986	High Similarity	NPC320970
0.8986	High Similarity	NPC16269
0.898	High Similarity	NPC178014
0.898	High Similarity	NPC110763
0.898	High Similarity	NPC166506
0.898	High Similarity	NPC197352
0.898	High Similarity	NPC42716
0.898	High Similarity	NPC189239
0.898	High Similarity	NPC11422
0.898	High Similarity	NPC474749
0.8973	High Similarity	NPC185071
0.8973	High Similarity	NPC12728
0.8966	High Similarity	NPC35216
0.8966	High Similarity	NPC471389
0.8966	High Similarity	NPC108674
0.8966	High Similarity	NPC210192
0.8961	High Similarity	NPC185231
0.8961	High Similarity	NPC478269
0.8958	High Similarity	NPC6369
0.8958	High Similarity	NPC30951
0.8951	High Similarity	NPC52277
0.8951	High Similarity	NPC242028
0.8951	High Similarity	NPC263367
0.8951	High Similarity	NPC10737
0.8951	High Similarity	NPC248727
0.8951	High Similarity	NPC25695
0.8951	High Similarity	NPC162659
0.8951	High Similarity	NPC172818
0.8951	High Similarity	NPC203230
0.8951	High Similarity	NPC29799
0.8951	High Similarity	NPC209985
0.8951	High Similarity	NPC16435
0.8951	High Similarity	NPC265433
0.8951	High Similarity	NPC477939
0.8951	High Similarity	NPC156502
0.8951	High Similarity	NPC199459
0.8951	High Similarity	NPC270456
0.8951	High Similarity	NPC306441
0.8951	High Similarity	NPC177035
0.8951	High Similarity	NPC54743
0.8951	High Similarity	NPC177160
0.8944	High Similarity	NPC48863
0.8944	High Similarity	NPC326095
0.8944	High Similarity	NPC107478
0.8944	High Similarity	NPC13745
0.8944	High Similarity	NPC244983
0.8944	High Similarity	NPC251981
0.894	High Similarity	NPC134911
0.894	High Similarity	NPC322899
0.894	High Similarity	NPC46283

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472709 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	289
0.1-0.2	856
0.2-0.3	1734
0.3-0.4	2756
0.4-0.5	1781
0.5-0.6	1008
0.6-0.7	578
0.7-0.8	138
0.8-0.85	17
0.85-0.9	4
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8671	High Similarity	NPD1613	Approved
0.8671	High Similarity	NPD1612	Clinical (unspecified phase)
0.8581	High Similarity	NPD6674	Discontinued
0.8571	High Similarity	NPD7228	Approved
0.8481	Intermediate Similarity	NPD6234	Discontinued
0.8462	Intermediate Similarity	NPD3027	Phase 3
0.8451	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8397	Intermediate Similarity	NPD37	Approved
0.8392	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8377	Intermediate Similarity	NPD1653	Approved
0.8354	Intermediate Similarity	NPD4967	Phase 2
0.8354	Intermediate Similarity	NPD4966	Approved
0.8354	Intermediate Similarity	NPD4965	Approved
0.8242	Intermediate Similarity	NPD7074	Phase 3
0.8232	Intermediate Similarity	NPD3818	Discontinued
0.8182	Intermediate Similarity	NPD7054	Approved
0.8151	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.8148	Intermediate Similarity	NPD7199	Phase 2
0.8133	Intermediate Similarity	NPD7472	Approved
0.8036	Intermediate Similarity	NPD7240	Approved
0.8014	Intermediate Similarity	NPD4908	Phase 1
0.7961	Intermediate Similarity	NPD7266	Discontinued
0.7939	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7929	Intermediate Similarity	NPD6559	Discontinued
0.7929	Intermediate Similarity	NPD7251	Discontinued
0.7905	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7902	Intermediate Similarity	NPD1091	Approved
0.7902	Intermediate Similarity	NPD1610	Phase 2
0.7888	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7882	Intermediate Similarity	NPD7808	Phase 3
0.787	Intermediate Similarity	NPD6797	Phase 2
0.7826	Intermediate Similarity	NPD1934	Approved
0.7823	Intermediate Similarity	NPD2861	Phase 2
0.7791	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD3705	Approved
0.7751	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7744	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7718	Intermediate Similarity	NPD4625	Phase 3
0.7707	Intermediate Similarity	NPD5058	Phase 3
0.7679	Intermediate Similarity	NPD6166	Phase 2
0.7679	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7679	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7671	Intermediate Similarity	NPD4749	Approved
0.7669	Intermediate Similarity	NPD8455	Phase 2
0.7667	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7628	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7566	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7566	Intermediate Similarity	NPD3620	Phase 2
0.7566	Intermediate Similarity	NPD4060	Phase 1
0.7545	Intermediate Similarity	NPD5494	Approved
0.7544	Intermediate Similarity	NPD5844	Phase 1
0.7543	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.753	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1548	Phase 1
0.75	Intermediate Similarity	NPD7680	Approved
0.7486	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.747	Intermediate Similarity	NPD3882	Suspended
0.7467	Intermediate Similarity	NPD3018	Phase 2
0.7455	Intermediate Similarity	NPD2801	Approved
0.7448	Intermediate Similarity	NPD1357	Approved
0.7425	Intermediate Similarity	NPD7075	Discontinued
0.7414	Intermediate Similarity	NPD7685	Pre-registration
0.741	Intermediate Similarity	NPD6374	Clinical (unspecified phase)
0.7403	Intermediate Similarity	NPD5124	Phase 1
0.7403	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.74	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7383	Intermediate Similarity	NPD8651	Approved
0.7378	Intermediate Similarity	NPD4380	Phase 2
0.7372	Intermediate Similarity	NPD5588	Approved
0.736	Intermediate Similarity	NPD6842	Approved
0.736	Intermediate Similarity	NPD6843	Phase 3
0.736	Intermediate Similarity	NPD6841	Approved
0.7356	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7349	Intermediate Similarity	NPD1465	Phase 2
0.7329	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7326	Intermediate Similarity	NPD7473	Discontinued
0.7317	Intermediate Similarity	NPD6055	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD2983	Phase 2
0.7315	Intermediate Similarity	NPD2982	Phase 2
0.7308	Intermediate Similarity	NPD4536	Approved
0.7308	Intermediate Similarity	NPD4538	Approved
0.7308	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD3817	Phase 2
0.7301	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD5125	Phase 3
0.7279	Intermediate Similarity	NPD5126	Approved
0.7278	Intermediate Similarity	NPD5763	Approved
0.7278	Intermediate Similarity	NPD5762	Approved
0.7273	Intermediate Similarity	NPD5283	Phase 1
0.7251	Intermediate Similarity	NPD6232	Discontinued
0.725	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD2981	Phase 2
0.7246	Intermediate Similarity	NPD2978	Approved
0.7246	Intermediate Similarity	NPD2977	Approved
0.7246	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD7819	Suspended
0.7232	Intermediate Similarity	NPD8313	Approved
0.7232	Intermediate Similarity	NPD8312	Approved
0.7229	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD1511	Approved
0.7215	Intermediate Similarity	NPD6099	Approved
0.7215	Intermediate Similarity	NPD6100	Approved
0.7208	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD7097	Phase 1
0.7188	Intermediate Similarity	NPD1652	Phase 2
0.7179	Intermediate Similarity	NPD6355	Discontinued
0.7179	Intermediate Similarity	NPD5735	Approved
0.7172	Intermediate Similarity	NPD7157	Approved
0.7168	Intermediate Similarity	NPD27	Approved
0.7168	Intermediate Similarity	NPD2489	Approved
0.7167	Intermediate Similarity	NPD7906	Approved
0.7152	Intermediate Similarity	NPD5960	Phase 3
0.7152	Intermediate Similarity	NPD4108	Discontinued
0.7152	Intermediate Similarity	NPD6696	Suspended
0.7151	Intermediate Similarity	NPD7229	Phase 3
0.7151	Intermediate Similarity	NPD3787	Discontinued
0.7143	Intermediate Similarity	NPD6331	Phase 2
0.7135	Intermediate Similarity	NPD7313	Approved
0.7135	Intermediate Similarity	NPD7310	Approved
0.7135	Intermediate Similarity	NPD7312	Approved
0.7135	Intermediate Similarity	NPD7311	Approved
0.7134	Intermediate Similarity	NPD1512	Approved
0.7133	Intermediate Similarity	NPD228	Approved
0.7111	Intermediate Similarity	NPD4663	Approved
0.711	Intermediate Similarity	NPD2969	Approved
0.711	Intermediate Similarity	NPD2970	Approved
0.7095	Intermediate Similarity	NPD7309	Approved
0.7093	Intermediate Similarity	NPD6959	Discontinued
0.7093	Intermediate Similarity	NPD8127	Discontinued
0.7086	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD6801	Discontinued
0.7083	Intermediate Similarity	NPD3382	Approved
0.7083	Intermediate Similarity	NPD7843	Approved
0.7083	Intermediate Similarity	NPD3384	Approved
0.7083	Intermediate Similarity	NPD3383	Approved
0.7081	Intermediate Similarity	NPD5177	Phase 3
0.7079	Intermediate Similarity	NPD7549	Discontinued
0.7073	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD7447	Phase 1
0.7073	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD1375	Discontinued
0.7063	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD6671	Approved
0.7052	Intermediate Similarity	NPD3051	Approved
0.7049	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD4578	Approved
0.7039	Intermediate Similarity	NPD4577	Approved
0.7037	Intermediate Similarity	NPD3892	Phase 2
0.7037	Intermediate Similarity	NPD7466	Approved
0.7033	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD2424	Discontinued
0.7012	Intermediate Similarity	NPD7212	Phase 2
0.7012	Intermediate Similarity	NPD7213	Phase 3
0.7006	Intermediate Similarity	NPD1558	Phase 1
0.7006	Intermediate Similarity	NPD4005	Discontinued
0.7	Intermediate Similarity	NPD8053	Approved
0.7	Intermediate Similarity	NPD8054	Approved
0.6994	Remote Similarity	NPD5307	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD3021	Approved
0.6993	Remote Similarity	NPD3022	Approved
0.6989	Remote Similarity	NPD3751	Discontinued
0.6974	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD4675	Approved
0.6964	Remote Similarity	NPD4678	Approved
0.6959	Remote Similarity	NPD7768	Phase 2
0.6957	Remote Similarity	NPD6002	Phase 3
0.6957	Remote Similarity	NPD3540	Phase 1
0.6957	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD6004	Phase 3
0.6957	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD6005	Phase 3
0.6957	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD422	Phase 1
0.6954	Remote Similarity	NPD6071	Discontinued
0.6937	Remote Similarity	NPD6028	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD6029	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD4110	Phase 3
0.6928	Remote Similarity	NPD1940	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD7411	Suspended
0.6923	Remote Similarity	NPD2684	Approved
0.6923	Remote Similarity	NPD7095	Approved
0.6918	Remote Similarity	NPD6653	Approved
0.6914	Remote Similarity	NPD1549	Phase 2
0.6901	Remote Similarity	NPD5402	Approved
0.6901	Remote Similarity	NPD2560	Approved
0.6901	Remote Similarity	NPD2563	Approved
0.6899	Remote Similarity	NPD4140	Approved
0.6894	Remote Similarity	NPD3539	Phase 1
0.689	Remote Similarity	NPD2677	Approved
0.689	Remote Similarity	NPD5084	Clinical (unspecified phase)
0.689	Remote Similarity	NPD6190	Approved
0.6879	Remote Similarity	NPD6798	Discontinued
0.6875	Remote Similarity	NPD4978	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD4237	Approved
0.6871	Remote Similarity	NPD4236	Phase 3
0.6867	Remote Similarity	NPD4160	Clinical (unspecified phase)

Structure

NPC472709 OpenBabel07101719522D 38 41 0 0 1 0 0 0 0 0999 V2000 -1.6473 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7891 -0.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2891 2.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8187 -5.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3546 -5.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3546 -4.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4886 -5.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2206 -2.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0866 -4.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7891 -0.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2891 0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6254 -0.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.7431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2206 -3.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 -0.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0866 -2.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 -1.0705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2891 0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9527 -3.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 1.6942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7891 1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 1.9021 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2872 1.1590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2891 -0.9659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9527 -2.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.2079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4886 -6.5486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 2.4373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2891 2.4982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 2.8532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2653 1.3669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2891 0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2891 2.4982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8187 -4.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 -0.5352 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 4.6958 -1.8795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 14 1 0 0 0 0 7 28 1 0 0 0 0 8 14 2 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 9 20 2 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 19 2 0 0 0 0 12 36 1 0 0 0 0 13 1 1 1 0 0 0 13 21 1 0 0 0 0 13 37 1 0 0 0 0 16 17 1 0 0 0 0 16 26 2 0 0 0 0 17 12 1 6 0 0 0 17 25 1 0 0 0 0 18 22 2 0 0 0 0 18 33 1 0 0 0 0 19 22 1 0 0 0 0 19 34 1 0 0 0 0 20 26 1 0 0 0 0 20 35 1 0 0 0 0 21 23 1 0 0 0 0 21 29 1 6 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 23 31 1 1 0 0 0 24 27 1 0 0 0 0 24 32 1 1 0 0 0 25 15 1 1 0 0 0 25 38 1 0 0 0 0 26 38 1 0 0 0 0 27 36 1 6 0 0 0 27 37 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3581695
ZINC

Physicochemical Properties

Molecular Weight:	536.23
ALogP:	-3.4962
MLogP:	3.22
XLogP:	0.662
# Rotatable Bonds:	19
Polar Surface Area:	156.53
# H-Bond Aceptor:	6
# H-Bond Donor:	5
# Rings:	4
# Heavy Atoms:	38

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