NPASS Natural Product

Natural Product: NPC101116

Natural Product ID:	NPC101116
Common Name:	8-O-Beta-D-Glucopyranosyl-Aloe-Emodin
IUPAC Name:	1-hydroxy-3-(hydroxymethyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
Synonyms:
Molecular Formula:	C21H20O10
Standard InCHIKey:	KIZBWUUJNJEYCM-JNHRPPPUSA-N
Standard InCHI:	InChI=1S/C21H20O10/c22-6-8-4-10-14(11(24)5-8)18(27)15-9(16(10)25)2-1-3-12(15)30-21-20(29)19(28)17(26)13(7-23)31-21/h1-5,13,17,19-24,26,28-29H,6-7H2/t13-,17-,19+,20-,21-/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cc(cc2O)CO)[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	Reference
NPO15347	Carlina diae	Species	Asteraceae	Eukaryota	UNPD*
NPO3019	Rhodophyllus icterinus	Species	Entolomataceae	Eukaryota	UNPD*
NPO28024	Rheum palmatum	Species	Polygonaceae	Eukaryota	TCM_Taiwan*
NPO7632	Rheum tanguticum	Species	Polygonaceae	Eukaryota	TCM_Taiwan*
NPO12755	Siphonostegia chinensis	Species	Orobanchaceae	Eukaryota	UNPD*
NPO16449	Hincksinoflustra denticulata	NA	NA	NA	UNPD*
NPO7632	Rheum tanguticum	Species	Polygonaceae	Eukaryota	TCMID*
NPO28024	Rheum palmatum	Species	Polygonaceae	Eukaryota	TCMID*

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	75000	nM	17949858
NPT65	Cell Line	HepG2	Homo sapiens	IC50	>	100000	nM	17949858

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 NPC101116 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	331
0.1-0.2	1132
0.2-0.3	2210
0.3-0.4	4829
0.4-0.5	7007
0.5-0.6	4183
0.6-0.7	4112
0.7-0.8	5298
0.8-0.85	1501
0.85-0.9	220
0.9-0.95	59
0.95-1	7

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC212099
0.987	High Similarity	NPC278329
0.987	High Similarity	NPC146837
0.9744	High Similarity	NPC178281
0.9503	High Similarity	NPC199357
0.9503	High Similarity	NPC85368
0.9503	High Similarity	NPC203751
0.9497	High Similarity	NPC63470
0.9444	High Similarity	NPC3718
0.9441	High Similarity	NPC271385
0.9441	High Similarity	NPC111536
0.9441	High Similarity	NPC30432
0.9441	High Similarity	NPC76128
0.9441	High Similarity	NPC5029
0.9437	High Similarity	NPC222455
0.9387	High Similarity	NPC289876
0.9387	High Similarity	NPC102053
0.9387	High Similarity	NPC475246
0.9367	High Similarity	NPC216752
0.9325	High Similarity	NPC68381
0.9317	High Similarity	NPC246274
0.9273	High Similarity	NPC277710
0.9273	High Similarity	NPC153578
0.9273	High Similarity	NPC299149
0.9273	High Similarity	NPC114257
0.9273	High Similarity	NPC58538
0.9268	High Similarity	NPC46958
0.9268	High Similarity	NPC475233
0.9217	High Similarity	NPC85316
0.9217	High Similarity	NPC477860
0.9217	High Similarity	NPC197357
0.9217	High Similarity	NPC475161
0.9207	High Similarity	NPC470667
0.9207	High Similarity	NPC186800
0.9207	High Similarity	NPC307754
0.9207	High Similarity	NPC223735
0.9202	High Similarity	NPC315619
0.9157	High Similarity	NPC212290
0.9152	High Similarity	NPC66820
0.9152	High Similarity	NPC76112
0.9152	High Similarity	NPC92403
0.9152	High Similarity	NPC170018
0.9146	High Similarity	NPC98776
0.9141	High Similarity	NPC298778
0.913	High Similarity	NPC478022
0.913	High Similarity	NPC478020
0.9114	High Similarity	NPC208651
0.9114	High Similarity	NPC206641
0.9114	High Similarity	NPC177742
0.9107	High Similarity	NPC292706
0.9107	High Similarity	NPC224557
0.9091	High Similarity	NPC146803
0.908	High Similarity	NPC259905
0.9074	High Similarity	NPC178851
0.9057	High Similarity	NPC53139
0.9053	High Similarity	NPC87583
0.9051	High Similarity	NPC148323
0.9051	High Similarity	NPC283480
0.9036	High Similarity	NPC198893
0.9036	High Similarity	NPC232818
0.9036	High Similarity	NPC314489
0.903	High Similarity	NPC472054
0.9006	High Similarity	NPC97637
0.9006	High Similarity	NPC187934
0.9	High Similarity	NPC105591
0.9	High Similarity	NPC328093
0.8987	High Similarity	NPC3449
0.8987	High Similarity	NPC82190
0.8987	High Similarity	NPC192219
0.8987	High Similarity	NPC174599
0.8976	High Similarity	NPC474345
0.8951	High Similarity	NPC17432
0.8947	High Similarity	NPC205721
0.8924	High Similarity	NPC205172
0.8924	High Similarity	NPC209393
0.8924	High Similarity	NPC185103
0.8916	High Similarity	NPC213052
0.8909	High Similarity	NPC478021
0.8889	High Similarity	NPC61594
0.8889	High Similarity	NPC56735
0.8882	High Similarity	NPC472320
0.8876	High Similarity	NPC315221
0.8862	High Similarity	NPC199533
0.8862	High Similarity	NPC470454
0.8855	High Similarity	NPC294501
0.8834	High Similarity	NPC147596
0.8824	High Similarity	NPC313452
0.8805	High Similarity	NPC470331
0.8805	High Similarity	NPC92153
0.8805	High Similarity	NPC230439
0.8805	High Similarity	NPC299761
0.8805	High Similarity	NPC279281
0.8786	High Similarity	NPC314672
0.878	High Similarity	NPC99216
0.8765	High Similarity	NPC271479
0.8758	High Similarity	NPC258035
0.8758	High Similarity	NPC156457
0.8758	High Similarity	NPC23817
0.8758	High Similarity	NPC313163
0.8758	High Similarity	NPC197896
0.8758	High Similarity	NPC161749
0.8757	High Similarity	NPC47191
0.875	High Similarity	NPC63105
0.875	High Similarity	NPC193377
0.8743	High Similarity	NPC183441
0.8742	High Similarity	NPC215811
0.8735	High Similarity	NPC191653
0.8735	High Similarity	NPC473202
0.8721	High Similarity	NPC241847
0.872	High Similarity	NPC127415
0.8718	High Similarity	NPC285122
0.8713	High Similarity	NPC478001
0.8713	High Similarity	NPC293227
0.8713	High Similarity	NPC473631
0.8713	High Similarity	NPC473717
0.8713	High Similarity	NPC475662
0.8712	High Similarity	NPC47923
0.871	High Similarity	NPC84568
0.871	High Similarity	NPC48130
0.871	High Similarity	NPC218866
0.871	High Similarity	NPC300684
0.8706	High Similarity	NPC245059
0.8706	High Similarity	NPC84494
0.8704	High Similarity	NPC308265
0.8704	High Similarity	NPC57072
0.8704	High Similarity	NPC73511
0.8704	High Similarity	NPC231475
0.8696	High Similarity	NPC170475
0.8696	High Similarity	NPC261866
0.8688	High Similarity	NPC474622
0.8688	High Similarity	NPC474621
0.8683	High Similarity	NPC241874
0.8683	High Similarity	NPC52598
0.8675	High Similarity	NPC103633
0.8675	High Similarity	NPC298847
0.8675	High Similarity	NPC45400
0.8667	High Similarity	NPC297404
0.8667	High Similarity	NPC165720
0.8667	High Similarity	NPC11608
0.8659	High Similarity	NPC44947
0.8659	High Similarity	NPC131745
0.8659	High Similarity	NPC259834
0.8659	High Similarity	NPC22324
0.8655	High Similarity	NPC164047
0.8655	High Similarity	NPC470453
0.8655	High Similarity	NPC470452
0.8655	High Similarity	NPC470448
0.8654	High Similarity	NPC170055
0.8634	High Similarity	NPC26195
0.8634	High Similarity	NPC169248
0.8634	High Similarity	NPC39351
0.8634	High Similarity	NPC72649
0.8634	High Similarity	NPC97052
0.8634	High Similarity	NPC99233
0.8631	High Similarity	NPC478002
0.8625	High Similarity	NPC474533
0.8625	High Similarity	NPC473967
0.8625	High Similarity	NPC259767
0.8625	High Similarity	NPC121001
0.8625	High Similarity	NPC88484
0.8625	High Similarity	NPC259182
0.8625	High Similarity	NPC474534
0.8623	High Similarity	NPC175477
0.8623	High Similarity	NPC229687
0.8616	High Similarity	NPC93619
0.8616	High Similarity	NPC473966
0.8614	High Similarity	NPC178173
0.8613	High Similarity	NPC475220
0.8613	High Similarity	NPC229817
0.8613	High Similarity	NPC475352
0.8613	High Similarity	NPC221140
0.8613	High Similarity	NPC473686
0.8606	High Similarity	NPC257566
0.8606	High Similarity	NPC179198
0.8606	High Similarity	NPC66087
0.8606	High Similarity	NPC278419
0.8606	High Similarity	NPC124155
0.8606	High Similarity	NPC183672
0.8606	High Similarity	NPC88043
0.8606	High Similarity	NPC168822
0.8606	High Similarity	NPC29830
0.8605	High Similarity	NPC476203
0.8599	High Similarity	NPC300540
0.8598	High Similarity	NPC73148
0.8598	High Similarity	NPC132737
0.8598	High Similarity	NPC303913
0.8588	High Similarity	NPC176246
0.858	High Similarity	NPC168789
0.858	High Similarity	NPC206378
0.858	High Similarity	NPC78492
0.858	High Similarity	NPC208152
0.858	High Similarity	NPC478223
0.858	High Similarity	NPC154986
0.858	High Similarity	NPC45165
0.8571	High Similarity	NPC150767
0.8571	High Similarity	NPC44558
0.8571	High Similarity	NPC149011
0.8571	High Similarity	NPC143851
0.8571	High Similarity	NPC76047
0.8571	High Similarity	NPC218488

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC101116 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	851
0.2-0.3	1545
0.3-0.4	2554
0.4-0.5	2028
0.5-0.6	1193
0.6-0.7	460
0.7-0.8	144
0.8-0.85	51
0.85-0.9	4
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9152	High Similarity	NPD8312	Approved
0.9152	High Similarity	NPD8313	Approved
0.8779	High Similarity	NPD7879	Clinical (unspecified phase)
0.8758	High Similarity	NPD4381	Clinical (unspecified phase)
0.858	High Similarity	NPD6559	Discontinued
0.8553	High Similarity	NPD3226	Approved
0.8452	Intermediate Similarity	NPD3818	Discontinued
0.8436	Intermediate Similarity	NPD6778	Approved
0.8436	Intermediate Similarity	NPD6777	Approved
0.8436	Intermediate Similarity	NPD6781	Approved
0.8436	Intermediate Similarity	NPD6782	Approved
0.8436	Intermediate Similarity	NPD6776	Approved
0.8436	Intermediate Similarity	NPD6779	Approved
0.8436	Intermediate Similarity	NPD6780	Approved
0.8402	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8385	Intermediate Similarity	NPD4380	Phase 2
0.8353	Intermediate Similarity	NPD7074	Phase 3
0.8297	Intermediate Similarity	NPD7435	Discontinued
0.8294	Intermediate Similarity	NPD7054	Approved
0.8263	Intermediate Similarity	NPD6959	Discontinued
0.8246	Intermediate Similarity	NPD7472	Approved
0.8239	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8208	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8205	Intermediate Similarity	NPD2346	Discontinued
0.8198	Intermediate Similarity	NPD6797	Phase 2
0.8197	Intermediate Similarity	NPD7696	Phase 3
0.8197	Intermediate Similarity	NPD7697	Approved
0.8197	Intermediate Similarity	NPD7698	Approved
0.8156	Intermediate Similarity	NPD6535	Approved
0.8156	Intermediate Similarity	NPD6534	Approved
0.8152	Intermediate Similarity	NPD7870	Phase 2
0.8152	Intermediate Similarity	NPD7871	Phase 2
0.815	Intermediate Similarity	NPD7251	Discontinued
0.8142	Intermediate Similarity	NPD6823	Phase 2
0.8129	Intermediate Similarity	NPD3751	Discontinued
0.8121	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8121	Intermediate Similarity	NPD7819	Suspended
0.8118	Intermediate Similarity	NPD7701	Phase 2
0.8107	Intermediate Similarity	NPD6232	Discontinued
0.8103	Intermediate Similarity	NPD7808	Phase 3
0.8101	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.8101	Intermediate Similarity	NPD6213	Phase 3
0.8101	Intermediate Similarity	NPD6212	Phase 3
0.8098	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.8084	Intermediate Similarity	NPD7075	Discontinued
0.8081	Intermediate Similarity	NPD5844	Phase 1
0.8072	Intermediate Similarity	NPD5402	Approved
0.807	Intermediate Similarity	NPD7473	Discontinued
0.8032	Intermediate Similarity	NPD7874	Approved
0.8032	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.8024	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8022	Intermediate Similarity	NPD7699	Phase 2
0.8022	Intermediate Similarity	NPD7700	Phase 2
0.8012	Intermediate Similarity	NPD6166	Phase 2
0.8012	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8012	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8012	Intermediate Similarity	NPD8455	Phase 2
0.7989	Intermediate Similarity	NPD7801	Approved
0.7979	Intermediate Similarity	NPD8151	Discontinued
0.7964	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7952	Intermediate Similarity	NPD1934	Approved
0.7921	Intermediate Similarity	NPD8150	Discontinued
0.7904	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7895	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7895	Intermediate Similarity	NPD3787	Discontinued
0.7895	Intermediate Similarity	NPD7783	Phase 2
0.7892	Intermediate Similarity	NPD7411	Suspended
0.7866	Intermediate Similarity	NPD5403	Approved
0.7861	Intermediate Similarity	NPD8320	Phase 1
0.7861	Intermediate Similarity	NPD8319	Approved
0.7844	Intermediate Similarity	NPD6801	Discontinued
0.7826	Intermediate Similarity	NPD4628	Phase 3
0.7812	Intermediate Similarity	NPD1549	Phase 2
0.7778	Intermediate Similarity	NPD5494	Approved
0.7771	Intermediate Similarity	NPD7458	Discontinued
0.775	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.775	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7744	Intermediate Similarity	NPD5401	Approved
0.7744	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7744	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7744	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7714	Intermediate Similarity	NPD7228	Approved
0.7712	Intermediate Similarity	NPD1470	Approved
0.7701	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD2801	Approved
0.7692	Intermediate Similarity	NPD2313	Discontinued
0.7684	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7667	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7661	Intermediate Similarity	NPD3749	Approved
0.7654	Intermediate Similarity	NPD6674	Discontinued
0.7654	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7636	Intermediate Similarity	NPD2533	Approved
0.7636	Intermediate Similarity	NPD2534	Approved
0.7636	Intermediate Similarity	NPD2532	Approved
0.7633	Intermediate Similarity	NPD37	Approved
0.7626	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7619	Intermediate Similarity	NPD6599	Discontinued
0.7616	Intermediate Similarity	NPD6234	Discontinued
0.7607	Intermediate Similarity	NPD3750	Approved
0.7607	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7602	Intermediate Similarity	NPD4967	Phase 2
0.7602	Intermediate Similarity	NPD7768	Phase 2
0.7602	Intermediate Similarity	NPD3882	Suspended
0.7602	Intermediate Similarity	NPD4965	Approved
0.7602	Intermediate Similarity	NPD4966	Approved
0.7588	Intermediate Similarity	NPD1465	Phase 2
0.7578	Intermediate Similarity	NPD1551	Phase 2
0.7578	Intermediate Similarity	NPD2935	Discontinued
0.7576	Intermediate Similarity	NPD1511	Approved
0.7544	Intermediate Similarity	NPD3817	Phase 2
0.7542	Intermediate Similarity	NPD7685	Pre-registration
0.7539	Intermediate Similarity	NPD7211	Clinical (unspecified phase)
0.7527	Intermediate Similarity	NPD8434	Phase 2
0.7516	Intermediate Similarity	NPD1510	Phase 2
0.7516	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD2799	Discontinued
0.7485	Intermediate Similarity	NPD1512	Approved
0.747	Intermediate Similarity	NPD6799	Approved
0.7469	Intermediate Similarity	NPD2796	Approved
0.7469	Intermediate Similarity	NPD5405	Approved
0.7469	Intermediate Similarity	NPD5406	Approved
0.7469	Intermediate Similarity	NPD5404	Approved
0.7469	Intermediate Similarity	NPD5408	Approved
0.7451	Intermediate Similarity	NPD1201	Approved
0.7451	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7438	Intermediate Similarity	NPD8059	Phase 3
0.7438	Intermediate Similarity	NPD8058	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD2798	Approved
0.7429	Intermediate Similarity	NPD7199	Phase 2
0.7425	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7416	Intermediate Similarity	NPD7177	Discontinued
0.7409	Intermediate Similarity	NPD7584	Approved
0.7407	Intermediate Similarity	NPD8285	Discontinued
0.7391	Intermediate Similarity	NPD1607	Approved
0.7381	Intermediate Similarity	NPD6273	Approved
0.7365	Intermediate Similarity	NPD7390	Discontinued
0.7348	Intermediate Similarity	NPD7240	Approved
0.7338	Intermediate Similarity	NPD1091	Approved
0.7333	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD1933	Approved
0.7326	Intermediate Similarity	NPD6844	Discontinued
0.7317	Intermediate Similarity	NPD7266	Discontinued
0.7317	Intermediate Similarity	NPD2344	Approved
0.7301	Intermediate Similarity	NPD3748	Approved
0.7294	Intermediate Similarity	NPD1653	Approved
0.7289	Intermediate Similarity	NPD7003	Approved
0.7289	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD1240	Approved
0.7262	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD1203	Approved
0.7256	Intermediate Similarity	NPD6099	Approved
0.7256	Intermediate Similarity	NPD6100	Approved
0.7247	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7233	Intermediate Similarity	NPD6832	Phase 2
0.7222	Intermediate Similarity	NPD447	Suspended
0.7212	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7198	Intermediate Similarity	NPD5953	Discontinued
0.7195	Intermediate Similarity	NPD7033	Discontinued
0.7191	Intermediate Similarity	NPD5710	Approved
0.7191	Intermediate Similarity	NPD5711	Approved
0.7188	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD4625	Phase 3
0.716	Intermediate Similarity	NPD4060	Phase 1
0.715	Intermediate Similarity	NPD7930	Approved
0.7143	Intermediate Similarity	NPD3764	Approved
0.7143	Intermediate Similarity	NPD2309	Approved
0.7143	Intermediate Similarity	NPD6190	Approved
0.7143	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD8127	Discontinued
0.7134	Intermediate Similarity	NPD7097	Phase 1
0.7126	Intermediate Similarity	NPD2800	Approved
0.712	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7117	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD1471	Phase 3
0.7098	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7091	Intermediate Similarity	NPD4308	Phase 3
0.7086	Intermediate Similarity	NPD5760	Phase 2
0.7086	Intermediate Similarity	NPD5761	Phase 2
0.7056	Intermediate Similarity	NPD3926	Phase 2
0.7055	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD1613	Approved
0.7052	Intermediate Similarity	NPD2649	Approved
0.7052	Intermediate Similarity	NPD2651	Approved
0.7048	Intermediate Similarity	NPD2438	Suspended
0.7037	Intermediate Similarity	NPD6798	Discontinued
0.7037	Intermediate Similarity	NPD411	Approved
0.7037	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD3268	Approved
0.7035	Intermediate Similarity	NPD920	Approved
0.7033	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7033	Intermediate Similarity	NPD7799	Discontinued
0.702	Intermediate Similarity	NPD7585	Approved
0.7018	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7018	Intermediate Similarity	NPD4662	Approved
0.7018	Intermediate Similarity	NPD4661	Approved
0.7006	Intermediate Similarity	NPD5763	Approved
0.7006	Intermediate Similarity	NPD5762	Approved
0.7005	Intermediate Similarity	NPD7999	Approved

Structure

CID101116 OpenBabel06191715442D 31 34 0 0 1 0 0 0 0 0999 V2000 -2.5981 -0.5000 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 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 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 4.0000 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 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 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 -3.4641 3.0000 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 -4.3301 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 2 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 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 -6.9282 4.0000 0.0000 O 0 0 0 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 -2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 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 -1.7321 3.0000 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 -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 2 2 0 0 0 0 1 3 1 0 0 0 0 2 9 1 0 0 0 0 3 12 2 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 11 2 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 24 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 13 7 1 1 0 0 0 13 17 1 0 0 0 0 13 31 1 0 0 0 0 14 18 1 0 0 0 0 15 18 1 0 0 0 0 16 25 2 0 0 0 0 17 19 1 0 0 0 0 17 26 1 6 0 0 0 18 27 2 0 0 0 0 19 20 1 0 0 0 0 19 28 1 1 0 0 0 20 21 1 0 0 0 0 20 29 1 6 0 0 0 21 30 1 1 0 0 0 21 31 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5317644
ChEMBL	CHEMBL454428
ZINC

Physicochemical Properties

Molecular Weight:	432.11
ALogP:	-3.6438
MLogP:	2.67
XLogP:	-0.824
# Rotatable Bonds:	10
Polar Surface Area:	173.98
# H-Bond Aceptor:	8
# H-Bond Donor:	6
# Rings:	4
# Heavy Atoms:	31

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