NPASS Natural Product

Natural Product: NPC135345

Natural Product ID:	NPC135345
Common Name:	Wistin
IUPAC Name:	6-methoxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Synonyms:	Wistin
Molecular Formula:	C23H24O10
Standard InCHIKey:	YLYJXNTZVUEFJZ-DODNOZFWSA-N
Standard InCHI:	InChI=1S/C23H24O10/c1-29-12-5-3-11(4-6-12)14-10-31-15-8-17(16(30-2)7-13(15)19(14)25)32-23-22(28)21(27)20(26)18(9-24)33-23/h3-8,10,18,20-24,26-28H,9H2,1-2H3/t18-,20-,21+,22-,23-/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3cc2OC)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)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
NPO20912	Wisteria brachybotrys	Species	Fabaceae	Eukaryota				PMID[2853205]
NPO26626	Piptanthus nanus	Species	Fabaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
Others	10
Potency	7

Activity Type	# Activity
Cell Line	6
Individual Protein	4
Others	7

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT165	Cell Line	HeLa	Homo sapiens	Inhibition	=	0	%	2853205
NPT2	Others	Unspecified		Activity	=	0	%	2853205
NPT80	Cell Line	Raji	Homo sapiens	Activity	=	100	%	2853205
NPT80	Cell Line	Raji	Homo sapiens	Activity	>	80	%	2853205
NPT80	Cell Line	Raji	Homo sapiens	Activity	=	50	%	2853205
NPT2	Others	Unspecified		Activity	=	100	%	2853205
NPT2	Others	Unspecified		Activity	=	86.6	%	2853205
NPT2	Others	Unspecified		Activity	=	78.5	%	2853205
NPT2	Others	Unspecified		Activity	=	15.2	%	2853205
NPT539	Individual Protein	Cellular tumor antigen p53	Homo sapiens	Potency		11220.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		16360.1	nM	PubChem BioAssay data set
NPT64	Individual Protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency		14575	nM	PubChem BioAssay data set
NPT64	Individual Protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency		11577.4	nM	PubChem BioAssay data set
NPT65	Cell Line	HepG2	Homo sapiens	Potency		35481.3	nM	PubChem BioAssay data set
NPT157	Individual Protein	Breast cancer type 1 susceptibility protein	Homo sapiens	Potency		11220.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		8912.5	nM	PubChem BioAssay data set

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 NPC135345 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	315
0.1-0.2	1228
0.2-0.3	2471
0.3-0.4	5842
0.4-0.5	6623
0.5-0.6	3422
0.6-0.7	3290
0.7-0.8	4527
0.8-0.85	1534
0.85-0.9	1196
0.9-0.95	365
0.95-1	76

Similarity Score	Similarity Level	Natural Product ID
0.9874	High Similarity	NPC105511
0.9812	High Similarity	NPC48773
0.9812	High Similarity	NPC475155
0.9812	High Similarity	NPC205076
0.9812	High Similarity	NPC307518
0.975	High Similarity	NPC44558
0.975	High Similarity	NPC224462
0.9688	High Similarity	NPC105025
0.9688	High Similarity	NPC472383
0.9688	High Similarity	NPC226294
0.9688	High Similarity	NPC201292
0.9688	High Similarity	NPC58053
0.9688	High Similarity	NPC475942
0.9688	High Similarity	NPC45638
0.9688	High Similarity	NPC469931
0.9688	High Similarity	NPC186807
0.9688	High Similarity	NPC472381
0.9688	High Similarity	NPC93337
0.9682	High Similarity	NPC182045
0.9627	High Similarity	NPC21190
0.9627	High Similarity	NPC183357
0.9627	High Similarity	NPC34287
0.9627	High Similarity	NPC474434
0.9627	High Similarity	NPC293004
0.9627	High Similarity	NPC471416
0.9627	High Similarity	NPC22195
0.9625	High Similarity	NPC93099
0.9625	High Similarity	NPC229729
0.9625	High Similarity	NPC146792
0.9625	High Similarity	NPC45618
0.9625	High Similarity	NPC58716
0.9618	High Similarity	NPC110349
0.9573	High Similarity	NPC475261
0.9568	High Similarity	NPC117260
0.9568	High Similarity	NPC254540
0.9568	High Similarity	NPC476405
0.9568	High Similarity	NPC211594
0.9568	High Similarity	NPC472386
0.9568	High Similarity	NPC267254
0.9568	High Similarity	NPC172807
0.9565	High Similarity	NPC95855
0.9565	High Similarity	NPC170675
0.9565	High Similarity	NPC112755
0.9565	High Similarity	NPC61791
0.9565	High Similarity	NPC229687
0.9565	High Similarity	NPC183036
0.9565	High Similarity	NPC471457
0.9565	High Similarity	NPC210042
0.956	High Similarity	NPC243930
0.956	High Similarity	NPC309025
0.956	High Similarity	NPC88023
0.9515	High Similarity	NPC473895
0.9509	High Similarity	NPC239549
0.9509	High Similarity	NPC236191
0.9509	High Similarity	NPC169977
0.9509	High Similarity	NPC42773
0.9509	High Similarity	NPC204693
0.9509	High Similarity	NPC101026
0.9509	High Similarity	NPC21666
0.9509	High Similarity	NPC51774
0.9509	High Similarity	NPC45522
0.9509	High Similarity	NPC24043
0.9506	High Similarity	NPC245014
0.9506	High Similarity	NPC84265
0.9506	High Similarity	NPC52353
0.9506	High Similarity	NPC231194
0.9506	High Similarity	NPC194483
0.9506	High Similarity	NPC282987
0.9506	High Similarity	NPC51326
0.9503	High Similarity	NPC45400
0.95	High Similarity	NPC475366
0.95	High Similarity	NPC165720
0.95	High Similarity	NPC284277
0.95	High Similarity	NPC311830
0.95	High Similarity	NPC22832
0.95	High Similarity	NPC475497
0.9455	High Similarity	NPC472387
0.9455	High Similarity	NPC168584
0.9451	High Similarity	NPC472607
0.9451	High Similarity	NPC102028
0.9451	High Similarity	NPC477848
0.9451	High Similarity	NPC264735
0.9448	High Similarity	NPC156977
0.9448	High Similarity	NPC235575
0.9448	High Similarity	NPC259152
0.9448	High Similarity	NPC3583
0.9448	High Similarity	NPC301683
0.9441	High Similarity	NPC99957
0.9441	High Similarity	NPC181616
0.9441	High Similarity	NPC5778
0.9441	High Similarity	NPC236934
0.9437	High Similarity	NPC127415
0.9437	High Similarity	NPC284960
0.9437	High Similarity	NPC88043
0.9437	High Similarity	NPC168822
0.9437	High Similarity	NPC19709
0.9437	High Similarity	NPC94777
0.9437	High Similarity	NPC191306
0.9437	High Similarity	NPC270335
0.9437	High Similarity	NPC222936
0.9427	High Similarity	NPC45165
0.9394	High Similarity	NPC472991
0.9394	High Similarity	NPC169733
0.9394	High Similarity	NPC472992
0.9394	High Similarity	NPC472385
0.9394	High Similarity	NPC198324
0.9394	High Similarity	NPC472380
0.9394	High Similarity	NPC472382
0.9394	High Similarity	NPC211532
0.9394	High Similarity	NPC472384
0.9394	High Similarity	NPC233994
0.9394	High Similarity	NPC257714
0.9387	High Similarity	NPC212748
0.9387	High Similarity	NPC206123
0.9383	High Similarity	NPC116745
0.9379	High Similarity	NPC15358
0.9375	High Similarity	NPC300537
0.9375	High Similarity	NPC473043
0.9375	High Similarity	NPC77660
0.9375	High Similarity	NPC189142
0.9375	High Similarity	NPC127782
0.9337	High Similarity	NPC476620
0.9337	High Similarity	NPC476621
0.9337	High Similarity	NPC476619
0.9337	High Similarity	NPC476622
0.9337	High Similarity	NPC476618
0.9337	High Similarity	NPC476623
0.9333	High Similarity	NPC142996
0.9333	High Similarity	NPC43211
0.9333	High Similarity	NPC237435
0.9333	High Similarity	NPC135277
0.9333	High Similarity	NPC115760
0.9333	High Similarity	NPC49344
0.9333	High Similarity	NPC101191
0.9333	High Similarity	NPC210094
0.9329	High Similarity	NPC256760
0.9325	High Similarity	NPC120099
0.9325	High Similarity	NPC223747
0.9325	High Similarity	NPC209296
0.9325	High Similarity	NPC203050
0.9325	High Similarity	NPC293629
0.9325	High Similarity	NPC471287
0.9325	High Similarity	NPC219904
0.9325	High Similarity	NPC225434
0.9325	High Similarity	NPC195257
0.9321	High Similarity	NPC115674
0.9321	High Similarity	NPC113093
0.9321	High Similarity	NPC210073
0.9321	High Similarity	NPC21100
0.9321	High Similarity	NPC197285
0.9317	High Similarity	NPC29830
0.9308	High Similarity	NPC73511
0.9308	High Similarity	NPC43761
0.9286	High Similarity	NPC473883
0.9286	High Similarity	NPC36138
0.9281	High Similarity	NPC473682
0.9281	High Similarity	NPC241423
0.9281	High Similarity	NPC110941
0.9281	High Similarity	NPC126784
0.9281	High Similarity	NPC470444
0.9281	High Similarity	NPC473571
0.9281	High Similarity	NPC470443
0.9277	High Similarity	NPC268533
0.9277	High Similarity	NPC8573
0.9277	High Similarity	NPC470949
0.9277	High Similarity	NPC65563
0.9273	High Similarity	NPC472993
0.9273	High Similarity	NPC172033
0.9273	High Similarity	NPC175230
0.9273	High Similarity	NPC4390
0.9273	High Similarity	NPC208668
0.9273	High Similarity	NPC88560
0.9268	High Similarity	NPC177731
0.9268	High Similarity	NPC105095
0.9268	High Similarity	NPC79056
0.9268	High Similarity	NPC78734
0.9268	High Similarity	NPC204937
0.9268	High Similarity	NPC150767
0.9268	High Similarity	NPC149011
0.9268	High Similarity	NPC44328
0.9264	High Similarity	NPC52550
0.9264	High Similarity	NPC471288
0.9264	High Similarity	NPC477502
0.9264	High Similarity	NPC226304
0.9264	High Similarity	NPC84362
0.9264	High Similarity	NPC325555
0.9264	High Similarity	NPC223424
0.9264	High Similarity	NPC317489
0.9264	High Similarity	NPC265530
0.9264	High Similarity	NPC243877
0.9264	High Similarity	NPC173637
0.9264	High Similarity	NPC127546
0.9259	High Similarity	NPC277205
0.9255	High Similarity	NPC148273
0.9245	High Similarity	NPC156457
0.9245	High Similarity	NPC60966
0.9245	High Similarity	NPC313163
0.9245	High Similarity	NPC258035
0.9245	High Similarity	NPC161749
0.9245	High Similarity	NPC197896

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC135345 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	329
0.1-0.2	857
0.2-0.3	1728
0.3-0.4	2648
0.4-0.5	1931
0.5-0.6	1017
0.6-0.7	456
0.7-0.8	146
0.8-0.85	28
0.85-0.9	12
0.9-0.95	9
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9383	High Similarity	NPD3818	Discontinued
0.9333	High Similarity	NPD4338	Clinical (unspecified phase)
0.9325	High Similarity	NPD7054	Approved
0.9268	High Similarity	NPD7074	Phase 3
0.9268	High Similarity	NPD7472	Approved
0.9245	High Similarity	NPD4381	Clinical (unspecified phase)
0.9102	High Similarity	NPD7808	Phase 3
0.9096	High Similarity	NPD6797	Phase 2
0.9042	High Similarity	NPD7251	Discontinued
0.8938	High Similarity	NPD2801	Approved
0.8875	High Similarity	NPD1934	Approved
0.8795	High Similarity	NPD6166	Phase 2
0.8795	High Similarity	NPD6167	Clinical (unspecified phase)
0.8795	High Similarity	NPD6168	Clinical (unspecified phase)
0.878	High Similarity	NPD5494	Approved
0.8765	High Similarity	NPD3817	Phase 2
0.875	High Similarity	NPD7804	Clinical (unspecified phase)
0.8704	High Similarity	NPD2393	Clinical (unspecified phase)
0.8634	High Similarity	NPD4380	Phase 2
0.8598	High Similarity	NPD4868	Clinical (unspecified phase)
0.8537	High Similarity	NPD5402	Approved
0.8488	Intermediate Similarity	NPD6559	Discontinued
0.8485	Intermediate Similarity	NPD3882	Suspended
0.8421	Intermediate Similarity	NPD5844	Phase 1
0.8375	Intermediate Similarity	NPD1511	Approved
0.8364	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8323	Intermediate Similarity	NPD7075	Discontinued
0.8303	Intermediate Similarity	NPD6801	Discontinued
0.8282	Intermediate Similarity	NPD1653	Approved
0.828	Intermediate Similarity	NPD2796	Approved
0.8272	Intermediate Similarity	NPD1512	Approved
0.8253	Intermediate Similarity	NPD7819	Suspended
0.8221	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.8218	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8176	Intermediate Similarity	NPD1549	Phase 2
0.8167	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8148	Intermediate Similarity	NPD6799	Approved
0.8133	Intermediate Similarity	NPD7411	Suspended
0.8113	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8113	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.811	Intermediate Similarity	NPD5403	Approved
0.8098	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8098	Intermediate Similarity	NPD5401	Approved
0.807	Intermediate Similarity	NPD1247	Approved
0.807	Intermediate Similarity	NPD7199	Phase 2
0.8046	Intermediate Similarity	NPD3751	Discontinued
0.8036	Intermediate Similarity	NPD1465	Phase 2
0.8023	Intermediate Similarity	NPD6232	Discontinued
0.8023	Intermediate Similarity	NPD3787	Discontinued
0.7989	Intermediate Similarity	NPD7473	Discontinued
0.7988	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7988	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7987	Intermediate Similarity	NPD1510	Phase 2
0.7966	Intermediate Similarity	NPD7685	Pre-registration
0.7964	Intermediate Similarity	NPD6599	Discontinued
0.7956	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7877	Intermediate Similarity	NPD8313	Approved
0.7877	Intermediate Similarity	NPD8312	Approved
0.7874	Intermediate Similarity	NPD3926	Phase 2
0.7874	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.787	Intermediate Similarity	NPD37	Approved
0.7861	Intermediate Similarity	NPD6776	Approved
0.7861	Intermediate Similarity	NPD6779	Approved
0.7861	Intermediate Similarity	NPD6777	Approved
0.7861	Intermediate Similarity	NPD6778	Approved
0.7861	Intermediate Similarity	NPD6782	Approved
0.7861	Intermediate Similarity	NPD6780	Approved
0.7861	Intermediate Similarity	NPD6781	Approved
0.7861	Intermediate Similarity	NPD6959	Discontinued
0.7849	Intermediate Similarity	NPD919	Approved
0.7841	Intermediate Similarity	NPD7228	Approved
0.7836	Intermediate Similarity	NPD4965	Approved
0.7836	Intermediate Similarity	NPD4967	Phase 2
0.7836	Intermediate Similarity	NPD4966	Approved
0.7799	Intermediate Similarity	NPD1933	Approved
0.779	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7746	Intermediate Similarity	NPD6234	Discontinued
0.7744	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7737	Intermediate Similarity	NPD7435	Discontinued
0.7736	Intermediate Similarity	NPD1240	Approved
0.7727	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7711	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7708	Intermediate Similarity	NPD7584	Approved
0.7667	Intermediate Similarity	NPD7240	Approved
0.7644	Intermediate Similarity	NPD7698	Approved
0.7644	Intermediate Similarity	NPD7696	Phase 3
0.7644	Intermediate Similarity	NPD7697	Approved
0.764	Intermediate Similarity	NPD1607	Approved
0.7636	Intermediate Similarity	NPD4628	Phase 3
0.7636	Intermediate Similarity	NPD3750	Approved
0.7629	Intermediate Similarity	NPD8151	Discontinued
0.7625	Intermediate Similarity	NPD943	Approved
0.7625	Intermediate Similarity	NPD1613	Approved
0.7625	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7616	Intermediate Similarity	NPD8455	Phase 2
0.7607	Intermediate Similarity	NPD2935	Discontinued
0.7604	Intermediate Similarity	NPD7870	Phase 2
0.7604	Intermediate Similarity	NPD7871	Phase 2
0.7594	Intermediate Similarity	NPD6534	Approved
0.7594	Intermediate Similarity	NPD6535	Approved
0.7592	Intermediate Similarity	NPD6823	Phase 2
0.7586	Intermediate Similarity	NPD3749	Approved
0.7578	Intermediate Similarity	NPD447	Suspended
0.7577	Intermediate Similarity	NPD7701	Phase 2
0.7574	Intermediate Similarity	NPD920	Approved
0.7561	Intermediate Similarity	NPD7266	Discontinued
0.7558	Intermediate Similarity	NPD6844	Discontinued
0.7551	Intermediate Similarity	NPD7783	Phase 2
0.7551	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7546	Intermediate Similarity	NPD3748	Approved
0.7529	Intermediate Similarity	NPD7768	Phase 2
0.7515	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7874	Approved
0.7485	Intermediate Similarity	NPD6190	Approved
0.7474	Intermediate Similarity	NPD7700	Phase 2
0.7474	Intermediate Similarity	NPD7699	Phase 2
0.747	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7469	Intermediate Similarity	NPD230	Phase 1
0.7462	Intermediate Similarity	NPD7801	Approved
0.7456	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7438	Intermediate Similarity	NPD3027	Phase 3
0.7396	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD1551	Phase 2
0.7391	Intermediate Similarity	NPD2313	Discontinued
0.7384	Intermediate Similarity	NPD3226	Approved
0.7375	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7366	Intermediate Similarity	NPD8434	Phase 2
0.7365	Intermediate Similarity	NPD6674	Discontinued
0.7365	Intermediate Similarity	NPD1243	Approved
0.7358	Intermediate Similarity	NPD2798	Approved
0.7354	Intermediate Similarity	NPD6212	Phase 3
0.7354	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7354	Intermediate Similarity	NPD6213	Phase 3
0.7353	Intermediate Similarity	NPD2533	Approved
0.7353	Intermediate Similarity	NPD2534	Approved
0.7353	Intermediate Similarity	NPD2532	Approved
0.7349	Intermediate Similarity	NPD2346	Discontinued
0.7347	Intermediate Similarity	NPD7583	Approved
0.7337	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD2799	Discontinued
0.733	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7322	Intermediate Similarity	NPD5953	Discontinued
0.7312	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.731	Intermediate Similarity	NPD7585	Approved
0.7283	Intermediate Similarity	NPD7458	Discontinued
0.7278	Intermediate Similarity	NPD5242	Approved
0.7273	Intermediate Similarity	NPD5353	Approved
0.7273	Intermediate Similarity	NPD8150	Discontinued
0.7267	Intermediate Similarity	NPD6832	Phase 2
0.7262	Intermediate Similarity	NPD2800	Approved
0.7261	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7251	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7229	Intermediate Similarity	NPD7033	Discontinued
0.7213	Intermediate Similarity	NPD7286	Phase 2
0.7167	Intermediate Similarity	NPD8127	Discontinued
0.716	Intermediate Similarity	NPD1652	Phase 2
0.7157	Intermediate Similarity	NPD8320	Phase 1
0.7157	Intermediate Similarity	NPD8319	Approved
0.7152	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD1091	Approved
0.7151	Intermediate Similarity	NPD7549	Discontinued
0.7151	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD5006	Approved
0.7143	Intermediate Similarity	NPD5005	Approved
0.7143	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6842	Approved
0.7143	Intermediate Similarity	NPD6841	Approved
0.7143	Intermediate Similarity	NPD2344	Approved
0.7143	Intermediate Similarity	NPD6843	Phase 3
0.7136	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD4360	Phase 2
0.7135	Intermediate Similarity	NPD4363	Phase 3
0.7134	Intermediate Similarity	NPD6233	Phase 2
0.7126	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7102	Intermediate Similarity	NPD6386	Approved
0.7102	Intermediate Similarity	NPD6385	Approved
0.7099	Intermediate Similarity	NPD9494	Approved
0.7086	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD6100	Approved
0.7083	Intermediate Similarity	NPD6099	Approved
0.7077	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD6798	Discontinued
0.7055	Intermediate Similarity	NPD4908	Phase 1
0.7048	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD5124	Phase 1
0.7035	Intermediate Similarity	NPD7211	Clinical (unspecified phase)
0.7026	Intermediate Similarity	NPD4420	Approved
0.7024	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD7680	Approved
0.7018	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD6651	Approved
0.7006	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD2424	Discontinued
0.6994	Remote Similarity	NPD7390	Discontinued
0.6977	Remote Similarity	NPD2309	Approved
0.6975	Remote Similarity	NPD1203	Approved
0.697	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.697	Remote Similarity	NPD3268	Approved

Structure

CID135345 OpenBabel06191715492D 33 36 0 0 1 0 0 0 0 0999 V2000 -8.6603 3.0000 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 -6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 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 0.8660 1.5000 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 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 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 -5.1962 -0.0000 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 -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 0.8660 0.5000 0.0000 C 0 0 2 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 1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 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 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -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 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 3 5 1 0 0 0 0 3 11 2 0 0 0 0 4 6 2 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 7 16 1 0 0 0 0 8 15 2 0 0 0 0 8 17 1 0 0 0 0 9 24 1 0 0 0 0 10 14 2 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 19 1 0 0 0 0 15 31 1 0 0 0 0 16 17 2 0 0 0 0 16 30 1 0 0 0 0 17 32 1 0 0 0 0 18 9 1 6 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 25 2 0 0 0 0 20 21 1 0 0 0 0 20 26 1 1 0 0 0 21 22 1 0 0 0 0 21 27 1 6 0 0 0 22 23 1 0 0 0 0 22 28 1 1 0 0 0 23 32 1 6 0 0 0 23 33 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10095770
ChEMBL	CHEMBL464707
ZINC

Physicochemical Properties

Molecular Weight:	460.14
ALogP:	-2.9775
MLogP:	2.89
XLogP:	1.442
# Rotatable Bonds:	12
Polar Surface Area:	144.14
# H-Bond Aceptor:	6
# H-Bond Donor:	4
# Rings:	4
# Heavy Atoms:	33

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