NPASS Natural Product

Natural Product: NPC472261

Natural Product ID:	NPC472261
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C32H32O8
Standard InCHIKey:	HCQUPSKUOXQBMU-GLDMDUAVSA-N
Standard InCHI:	InChI=1S/C32H32O8/c1-15-11-21-24(16(2)40-15)29(35)27-19(7-6-8-23(27)38-4)32(21,39-5)20-10-9-17-12-18-13-31(3,37)14-22(33)25(18)30(36)26(17)28(20)34/h6-10,12,15-16,34,36-37H,11,13-14H2,1-5H3/t15-,16+,31-,32?/m0/s1
Canonical SMILES:	COc1cccc2c1C(=O)C1=C(C2(OC)c2ccc3c(c2O)c(O)c2c(c3)C[C@](CC2=O)(C)O)C[C@@H](O[C@@H]1C)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
NPO3206	Karwinskia parvifolia	Species	Rhamnaceae	Eukaryota	Fruits			PMID[25402632]

Biological Activity

Activity Type	# Activity
IC50	6

Activity Type	# Activity
Cell Line	3
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	4600	nM	16919944
NPT2	Others	Unspecified		IC50	=	5500	nM	23376010
NPT165	Cell Line	HeLa	Homo sapiens	IC50	>	10000	nM	25937014
NPT2	Others	Unspecified		IC50	>	10000	nM	DrugMatrix in vitro pharmacology data
NPT2	Others	Unspecified		IC50	=	4600	nM	DrugMatrix in vitro pharmacology data
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	23002419

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 NPC472261 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	325
0.1-0.2	1222
0.2-0.3	2065
0.3-0.4	4815
0.4-0.5	7555
0.5-0.6	3824
0.6-0.7	4404
0.7-0.8	4920
0.8-0.85	1485
0.85-0.9	254
0.9-0.95	20
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9193	High Similarity	NPC470341
0.9193	High Similarity	NPC234497
0.9193	High Similarity	NPC324522
0.9193	High Similarity	NPC472058
0.9193	High Similarity	NPC105414
0.9187	High Similarity	NPC469664
0.9119	High Similarity	NPC273467
0.9119	High Similarity	NPC189552
0.9114	High Similarity	NPC324736
0.9057	High Similarity	NPC312993
0.9057	High Similarity	NPC472060
0.9057	High Similarity	NPC186325
0.9057	High Similarity	NPC470342
0.9057	High Similarity	NPC472052
0.9045	High Similarity	NPC226656
0.9045	High Similarity	NPC66508
0.903	High Similarity	NPC477992
0.903	High Similarity	NPC477991
0.9	High Similarity	NPC18380
0.9	High Similarity	NPC137232
0.8994	High Similarity	NPC18699
0.8994	High Similarity	NPC177650
0.8994	High Similarity	NPC55443
0.8981	High Similarity	NPC329844
0.8981	High Similarity	NPC169990
0.8981	High Similarity	NPC210942
0.8944	High Similarity	NPC15374
0.8938	High Similarity	NPC476506
0.8938	High Similarity	NPC292863
0.8938	High Similarity	NPC284495
0.8938	High Similarity	NPC184326
0.891	High Similarity	NPC477914
0.8909	High Similarity	NPC477836
0.8896	High Similarity	NPC251336
0.8896	High Similarity	NPC477835
0.8889	High Similarity	NPC473009
0.8875	High Similarity	NPC51760
0.8875	High Similarity	NPC195167
0.8854	High Similarity	NPC478148
0.8854	High Similarity	NPC474417
0.8854	High Similarity	NPC149526
0.8846	High Similarity	NPC329933
0.8841	High Similarity	NPC76647
0.8841	High Similarity	NPC286230
0.8841	High Similarity	NPC253730
0.8839	High Similarity	NPC34802
0.8834	High Similarity	NPC472057
0.8834	High Similarity	NPC473010
0.8834	High Similarity	NPC472051
0.8827	High Similarity	NPC472059
0.8827	High Similarity	NPC473012
0.882	High Similarity	NPC195136
0.8805	High Similarity	NPC159707
0.8805	High Similarity	NPC14606
0.8805	High Similarity	NPC52611
0.8805	High Similarity	NPC66441
0.8805	High Similarity	NPC186227
0.8805	High Similarity	NPC215203
0.8805	High Similarity	NPC37253
0.8805	High Similarity	NPC150908
0.8805	High Similarity	NPC205026
0.8805	High Similarity	NPC79375
0.8805	High Similarity	NPC182555
0.8805	High Similarity	NPC265624
0.8805	High Similarity	NPC158027
0.8805	High Similarity	NPC121649
0.8805	High Similarity	NPC248739
0.8805	High Similarity	NPC100049
0.8805	High Similarity	NPC254351
0.879	High Similarity	NPC470568
0.878	High Similarity	NPC30027
0.878	High Similarity	NPC178173
0.8773	High Similarity	NPC290160
0.8773	High Similarity	NPC476505
0.8773	High Similarity	NPC472053
0.8765	High Similarity	NPC312273
0.8765	High Similarity	NPC301256
0.8765	High Similarity	NPC219686
0.8758	High Similarity	NPC105584
0.8758	High Similarity	NPC228654
0.8758	High Similarity	NPC90497
0.875	High Similarity	NPC54830
0.875	High Similarity	NPC32867
0.875	High Similarity	NPC56049
0.8743	High Similarity	NPC470335
0.8743	High Similarity	NPC85368
0.8743	High Similarity	NPC470336
0.8742	High Similarity	NPC194593
0.8742	High Similarity	NPC72425
0.8742	High Similarity	NPC324447
0.8742	High Similarity	NPC290830
0.8742	High Similarity	NPC303485
0.8742	High Similarity	NPC71061
0.8734	High Similarity	NPC470569
0.8734	High Similarity	NPC232645
0.8734	High Similarity	NPC72958
0.8726	High Similarity	NPC97029
0.8726	High Similarity	NPC158338
0.8726	High Similarity	NPC97028
0.8726	High Similarity	NPC288036
0.8726	High Similarity	NPC100985
0.8726	High Similarity	NPC65589
0.872	High Similarity	NPC169471
0.8718	High Similarity	NPC478018
0.8704	High Similarity	NPC121647
0.8704	High Similarity	NPC470810
0.8698	High Similarity	NPC478000
0.8698	High Similarity	NPC470334
0.8696	High Similarity	NPC208258
0.8696	High Similarity	NPC1796
0.8696	High Similarity	NPC281137
0.8696	High Similarity	NPC282390
0.8696	High Similarity	NPC257166
0.8688	High Similarity	NPC300668
0.8688	High Similarity	NPC66029
0.8688	High Similarity	NPC134171
0.8679	High Similarity	NPC154683
0.8679	High Similarity	NPC43345
0.8679	High Similarity	NPC87708
0.8679	High Similarity	NPC40356
0.8679	High Similarity	NPC174086
0.8675	High Similarity	NPC300307
0.8671	High Similarity	NPC290954
0.8671	High Similarity	NPC205766
0.8671	High Similarity	NPC255641
0.8671	High Similarity	NPC147735
0.8671	High Similarity	NPC472633
0.8667	High Similarity	NPC272502
0.8663	High Similarity	NPC87583
0.8662	High Similarity	NPC27221
0.8662	High Similarity	NPC256672
0.8662	High Similarity	NPC7025
0.8647	High Similarity	NPC299149
0.8647	High Similarity	NPC70318
0.8647	High Similarity	NPC277710
0.8647	High Similarity	NPC153578
0.8647	High Similarity	NPC121888
0.8647	High Similarity	NPC114257
0.8645	High Similarity	NPC471451
0.8645	High Similarity	NPC477913
0.8642	High Similarity	NPC472617
0.8642	High Similarity	NPC474373
0.8642	High Similarity	NPC51247
0.8642	High Similarity	NPC15815
0.8642	High Similarity	NPC295090
0.8639	High Similarity	NPC216307
0.8639	High Similarity	NPC289876
0.8636	High Similarity	NPC69755
0.8634	High Similarity	NPC146211
0.8634	High Similarity	NPC469507
0.8634	High Similarity	NPC69531
0.8634	High Similarity	NPC478223
0.8631	High Similarity	NPC203751
0.8631	High Similarity	NPC470333
0.8631	High Similarity	NPC131862
0.8625	High Similarity	NPC178964
0.8625	High Similarity	NPC121568
0.8625	High Similarity	NPC280530
0.8625	High Similarity	NPC95842
0.8625	High Similarity	NPC193200
0.8616	High Similarity	NPC178484
0.8616	High Similarity	NPC476551
0.8616	High Similarity	NPC67322
0.8616	High Similarity	NPC138299
0.8616	High Similarity	NPC222713
0.8616	High Similarity	NPC476552
0.8616	High Similarity	NPC476553
0.8616	High Similarity	NPC111112
0.8614	High Similarity	NPC218226
0.8608	High Similarity	NPC10027
0.8608	High Similarity	NPC65775
0.8606	High Similarity	NPC26386
0.8599	High Similarity	NPC22005
0.8599	High Similarity	NPC261271
0.8599	High Similarity	NPC7943
0.8599	High Similarity	NPC312929
0.8599	High Similarity	NPC118027
0.8599	High Similarity	NPC475348
0.8599	High Similarity	NPC190648
0.8599	High Similarity	NPC56433
0.8599	High Similarity	NPC126767
0.8599	High Similarity	NPC245584
0.8599	High Similarity	NPC123202
0.8599	High Similarity	NPC289042
0.8598	High Similarity	NPC478229
0.859	High Similarity	NPC478019
0.859	High Similarity	NPC282957
0.859	High Similarity	NPC194949
0.8589	High Similarity	NPC42965
0.8589	High Similarity	NPC472618
0.8589	High Similarity	NPC226462
0.8589	High Similarity	NPC98023
0.8581	High Similarity	NPC296752
0.8581	High Similarity	NPC84266
0.858	High Similarity	NPC164110
0.858	High Similarity	NPC212967
0.858	High Similarity	NPC246647
0.858	High Similarity	NPC475184
0.858	High Similarity	NPC268360
0.858	High Similarity	NPC271741

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472261 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	327
0.1-0.2	919
0.2-0.3	1434
0.3-0.4	2517
0.4-0.5	2130
0.5-0.6	1195
0.6-0.7	450
0.7-0.8	159
0.8-0.85	27
0.85-0.9	2
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9	High Similarity	NPD6959	Discontinued
0.8571	High Similarity	NPD8443	Clinical (unspecified phase)
0.8554	High Similarity	NPD7473	Discontinued
0.8485	Intermediate Similarity	NPD6232	Discontinued
0.8408	Intermediate Similarity	NPD7390	Discontinued
0.84	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8395	Intermediate Similarity	NPD7819	Suspended
0.8391	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8354	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8323	Intermediate Similarity	NPD4380	Phase 2
0.8274	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8239	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8208	Intermediate Similarity	NPD8313	Approved
0.8208	Intermediate Similarity	NPD8312	Approved
0.8182	Intermediate Similarity	NPD7768	Phase 2
0.8171	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8148	Intermediate Similarity	NPD3226	Approved
0.8125	Intermediate Similarity	NPD2533	Approved
0.8125	Intermediate Similarity	NPD2532	Approved
0.8125	Intermediate Similarity	NPD2534	Approved
0.8068	Intermediate Similarity	NPD8150	Discontinued
0.8059	Intermediate Similarity	NPD6166	Phase 2
0.8059	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8059	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8049	Intermediate Similarity	NPD7411	Suspended
0.8023	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8023	Intermediate Similarity	NPD5844	Phase 1
0.8013	Intermediate Similarity	NPD1510	Phase 2
0.8	Intermediate Similarity	NPD7870	Phase 2
0.8	Intermediate Similarity	NPD7871	Phase 2
0.7946	Intermediate Similarity	NPD7698	Approved
0.7946	Intermediate Similarity	NPD7697	Approved
0.7946	Intermediate Similarity	NPD7696	Phase 3
0.7917	Intermediate Similarity	NPD3749	Approved
0.7917	Intermediate Similarity	NPD7075	Discontinued
0.7911	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7911	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7898	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7892	Intermediate Similarity	NPD1934	Approved
0.7885	Intermediate Similarity	NPD1607	Approved
0.788	Intermediate Similarity	NPD6778	Approved
0.788	Intermediate Similarity	NPD6781	Approved
0.788	Intermediate Similarity	NPD6776	Approved
0.788	Intermediate Similarity	NPD6782	Approved
0.788	Intermediate Similarity	NPD6777	Approved
0.788	Intermediate Similarity	NPD6780	Approved
0.788	Intermediate Similarity	NPD6779	Approved
0.7862	Intermediate Similarity	NPD1549	Phase 2
0.7862	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7849	Intermediate Similarity	NPD7435	Discontinued
0.7848	Intermediate Similarity	NPD5406	Approved
0.7848	Intermediate Similarity	NPD5404	Approved
0.7848	Intermediate Similarity	NPD5405	Approved
0.7848	Intermediate Similarity	NPD2796	Approved
0.7848	Intermediate Similarity	NPD5408	Approved
0.7844	Intermediate Similarity	NPD2801	Approved
0.7831	Intermediate Similarity	NPD8151	Discontinued
0.7818	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7816	Intermediate Similarity	NPD7054	Approved
0.7811	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7799	Intermediate Similarity	NPD2346	Discontinued
0.7791	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7784	Intermediate Similarity	NPD6559	Discontinued
0.7778	Intermediate Similarity	NPD7701	Phase 2
0.7771	Intermediate Similarity	NPD7472	Approved
0.7771	Intermediate Similarity	NPD7074	Phase 3
0.7764	Intermediate Similarity	NPD3750	Approved
0.7764	Intermediate Similarity	NPD7003	Approved
0.7756	Intermediate Similarity	NPD1240	Approved
0.7751	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7749	Intermediate Similarity	NPD7783	Phase 2
0.7749	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.774	Intermediate Similarity	NPD7808	Phase 3
0.7738	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7736	Intermediate Similarity	NPD2935	Discontinued
0.773	Intermediate Similarity	NPD1511	Approved
0.7719	Intermediate Similarity	NPD5494	Approved
0.7702	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7701	Intermediate Similarity	NPD6823	Phase 2
0.7696	Intermediate Similarity	NPD7874	Approved
0.7696	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7684	Intermediate Similarity	NPD7251	Discontinued
0.7683	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7679	Intermediate Similarity	NPD6801	Discontinued
0.7676	Intermediate Similarity	NPD7699	Phase 2
0.7676	Intermediate Similarity	NPD7700	Phase 2
0.7657	Intermediate Similarity	NPD3818	Discontinued
0.7657	Intermediate Similarity	NPD3751	Discontinued
0.7656	Intermediate Similarity	NPD7801	Approved
0.7636	Intermediate Similarity	NPD1512	Approved
0.763	Intermediate Similarity	NPD3787	Discontinued
0.7627	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7627	Intermediate Similarity	NPD6797	Phase 2
0.7625	Intermediate Similarity	NPD6099	Approved
0.7625	Intermediate Similarity	NPD6100	Approved
0.7609	Intermediate Similarity	NPD6534	Approved
0.7609	Intermediate Similarity	NPD6535	Approved
0.7605	Intermediate Similarity	NPD7458	Discontinued
0.7593	Intermediate Similarity	NPD2800	Approved
0.7588	Intermediate Similarity	NPD5402	Approved
0.7588	Intermediate Similarity	NPD3817	Phase 2
0.7557	Intermediate Similarity	NPD7177	Discontinued
0.7547	Intermediate Similarity	NPD6651	Approved
0.7544	Intermediate Similarity	NPD3882	Suspended
0.7532	Intermediate Similarity	NPD1470	Approved
0.7529	Intermediate Similarity	NPD5711	Approved
0.7529	Intermediate Similarity	NPD5710	Approved
0.7526	Intermediate Similarity	NPD8320	Phase 1
0.7526	Intermediate Similarity	NPD8319	Approved
0.75	Intermediate Similarity	NPD1201	Approved
0.7469	Intermediate Similarity	NPD2344	Approved
0.7456	Intermediate Similarity	NPD6599	Discontinued
0.7453	Intermediate Similarity	NPD3748	Approved
0.7452	Intermediate Similarity	NPD4625	Phase 3
0.7447	Intermediate Similarity	NPD8285	Discontinued
0.7444	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7439	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7429	Intermediate Similarity	NPD7229	Phase 3
0.7427	Intermediate Similarity	NPD8455	Phase 2
0.7418	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD1551	Phase 2
0.7405	Intermediate Similarity	NPD2313	Discontinued
0.74	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7381	Intermediate Similarity	NPD920	Approved
0.7381	Intermediate Similarity	NPD5403	Approved
0.7377	Intermediate Similarity	NPD8434	Phase 2
0.7366	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7366	Intermediate Similarity	NPD6213	Phase 3
0.7366	Intermediate Similarity	NPD6212	Phase 3
0.7346	Intermediate Similarity	NPD2799	Discontinued
0.7333	Intermediate Similarity	NPD4628	Phase 3
0.7333	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7326	Intermediate Similarity	NPD1465	Phase 2
0.7326	Intermediate Similarity	NPD5761	Phase 2
0.7326	Intermediate Similarity	NPD5760	Phase 2
0.7305	Intermediate Similarity	NPD6799	Approved
0.7296	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7296	Intermediate Similarity	NPD3764	Approved
0.7289	Intermediate Similarity	NPD2309	Approved
0.7267	Intermediate Similarity	NPD37	Approved
0.7263	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7263	Intermediate Similarity	NPD7228	Approved
0.7262	Intermediate Similarity	NPD5401	Approved
0.7262	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD2798	Approved
0.7257	Intermediate Similarity	NPD6234	Discontinued
0.7253	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7249	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD4967	Phase 2
0.7241	Intermediate Similarity	NPD4966	Approved
0.7241	Intermediate Similarity	NPD4965	Approved
0.7239	Intermediate Similarity	NPD7033	Discontinued
0.7238	Intermediate Similarity	NPD5953	Discontinued
0.7222	Intermediate Similarity	NPD7286	Phase 2
0.7219	Intermediate Similarity	NPD6273	Approved
0.7216	Intermediate Similarity	NPD7211	Clinical (unspecified phase)
0.7191	Intermediate Similarity	NPD3926	Phase 2
0.719	Intermediate Similarity	NPD1651	Approved
0.7188	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7175	Intermediate Similarity	NPD1247	Approved
0.717	Intermediate Similarity	NPD4908	Phase 1
0.717	Intermediate Similarity	NPD6832	Phase 2
0.7169	Intermediate Similarity	NPD1243	Approved
0.7168	Intermediate Similarity	NPD6844	Discontinued
0.7143	Intermediate Similarity	NPD4360	Phase 2
0.7143	Intermediate Similarity	NPD4363	Phase 3
0.7143	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7136	Intermediate Similarity	NPD8058	Clinical (unspecified phase)
0.7136	Intermediate Similarity	NPD8059	Phase 3
0.7135	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD4308	Phase 3
0.7134	Intermediate Similarity	NPD1283	Approved
0.7126	Intermediate Similarity	NPD8166	Discontinued
0.7104	Intermediate Similarity	NPD7685	Pre-registration
0.7099	Intermediate Similarity	NPD943	Approved
0.7099	Intermediate Similarity	NPD2979	Phase 3
0.7091	Intermediate Similarity	NPD2438	Suspended
0.7081	Intermediate Similarity	NPD3268	Approved
0.7081	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7076	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7062	Intermediate Similarity	NPD919	Approved
0.7051	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD1471	Phase 3
0.7048	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD3300	Phase 2
0.7021	Intermediate Similarity	NPD4287	Approved
0.7019	Intermediate Similarity	NPD7654	Discontinued
0.7006	Intermediate Similarity	NPD3972	Approved
0.7	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.6983	Remote Similarity	NPD8127	Discontinued
0.6983	Remote Similarity	NPD7199	Phase 2
0.6981	Remote Similarity	NPD2797	Approved
0.6981	Remote Similarity	NPD1203	Approved
0.6975	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6962	Remote Similarity	NPD4749	Approved
0.6951	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD1281	Approved
0.6937	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6931	Remote Similarity	NPD7930	Approved

Structure

NPC472261 OpenBabel07101718242D 40 45 0 0 1 0 0 0 0 0999 V2000 -3.4641 2.0000 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 -8.5981 -2.2321 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 -1.7321 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2321 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2321 -0.1340 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 -5.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2321 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2321 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 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 -4.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2321 -1.8660 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 -2.7321 -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 -6.2321 -3.5981 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7321 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2321 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2321 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7321 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7321 -2.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.7321 -4.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -2.7321 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 -4.2321 -3.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5981 -3.2321 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 -2.2321 -1.8660 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 4 38 1 0 0 0 0 5 39 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 19 1 0 0 0 0 8 23 2 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 18 1 0 0 0 0 13 31 1 0 0 0 0 14 22 1 0 0 0 0 14 31 1 0 0 0 0 15 1 1 6 0 0 0 15 40 1 0 0 0 0 16 2 1 6 0 0 0 16 24 1 0 0 0 0 16 40 1 0 0 0 0 17 26 1 0 0 0 0 18 25 2 0 0 0 0 19 27 2 0 0 0 0 19 32 1 0 0 0 0 20 28 2 0 0 0 0 20 32 1 0 0 0 0 21 24 2 0 0 0 0 21 32 1 0 0 0 0 22 25 1 0 0 0 0 22 33 2 0 0 0 0 23 27 1 0 0 0 0 23 38 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 26 28 1 0 0 0 0 26 30 2 0 0 0 0 27 29 1 0 0 0 0 28 34 1 0 0 0 0 29 35 2 0 0 0 0 30 36 1 0 0 0 0 31 3 1 6 0 0 0 31 37 1 0 0 0 0 32 39 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3355660
ZINC

Physicochemical Properties

Molecular Weight:	544.21
ALogP:	-1.7997
MLogP:	4.1
XLogP:	2.044
# Rotatable Bonds:	11
Polar Surface Area:	122.52
# H-Bond Aceptor:	5
# H-Bond Donor:	3
# Rings:	6
# Heavy Atoms:	40

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