NPASS Natural Product

Natural Product: NPC471764

Natural Product ID:	NPC471764
Common Name:	4'-Beta-D-Glucosyl-Khellactone
IUPAC Name:	(9S,10R)-9-hydroxy-8,8-dimethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dihydropyrano[2,3-f]chromen-2-one
Synonyms:
Molecular Formula:	C20H24O10
Standard InCHIKey:	BIASAWOVAQXHKU-AHHMGOSPSA-N
Standard InCHI:	InChI=1S/C20H24O10/c1-20(2)18(26)17(29-19-15(25)14(24)13(23)10(7-21)27-19)12-9(30-20)5-3-8-4-6-11(22)28-16(8)12/h3-6,10,13-15,17-19,21,23-26H,7H2,1-2H3/t10-,13-,14+,15-,17-,18+,19+/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@@H]2c3c(ccc4c3oc(=O)cc4)OC([C@H]2O)(C)C)[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
NPO8369	Antiaris toxicaria	Species	Moraceae	Eukaryota	trunk bark	Yunnan, China		PMID[24582402]

Biological Activity

Activity Type	# Activity
ED50	5

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		ED50	=	4.1	ug/ml	17371812
NPT91	Cell Line	KB	Homo sapiens	ED50	=	5.8	ug/ml	17371812
NPT83	Cell Line	MCF7	Homo sapiens	ED50	=	3.1	ug/ml	17404000
NPT81	Cell Line	A549	Homo sapiens	ED50	=	1.2	ug/ml	17110371
NPT2	Others	Unspecified		ED50	=	7.4	ug/ml	17689080

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 NPC471764 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	232
0.1-0.2	1034
0.2-0.3	2347
0.3-0.4	5370
0.4-0.5	6843
0.5-0.6	4261
0.6-0.7	4607
0.7-0.8	5371
0.8-0.85	640
0.85-0.9	119
0.9-0.95	61
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC87950
0.9856	High Similarity	NPC85624
0.9716	High Similarity	NPC296377
0.9648	High Similarity	NPC169510
0.9437	High Similarity	NPC469701
0.9357	High Similarity	NPC312881
0.9353	High Similarity	NPC232246
0.9353	High Similarity	NPC153818
0.9301	High Similarity	NPC226722
0.9291	High Similarity	NPC195357
0.9291	High Similarity	NPC476442
0.9291	High Similarity	NPC287286
0.9291	High Similarity	NPC152771
0.9291	High Similarity	NPC215512
0.9286	High Similarity	NPC279573
0.9281	High Similarity	NPC224543
0.9281	High Similarity	NPC78746
0.9281	High Similarity	NPC188380
0.9281	High Similarity	NPC103409
0.9252	High Similarity	NPC470264
0.9214	High Similarity	NPC225106
0.9214	High Similarity	NPC184861
0.9214	High Similarity	NPC281014
0.9214	High Similarity	NPC294456
0.9214	High Similarity	NPC212124
0.9214	High Similarity	NPC155963
0.9209	High Similarity	NPC472525
0.9172	High Similarity	NPC52740
0.9149	High Similarity	NPC211110
0.9149	High Similarity	NPC151946
0.9143	High Similarity	NPC26954
0.9143	High Similarity	NPC38099
0.9137	High Similarity	NPC224475
0.9137	High Similarity	NPC180716
0.9137	High Similarity	NPC62366
0.9137	High Similarity	NPC213173
0.9122	High Similarity	NPC215060
0.9122	High Similarity	NPC476352
0.9116	High Similarity	NPC114740
0.9116	High Similarity	NPC107197
0.9103	High Similarity	NPC107120
0.9103	High Similarity	NPC74320
0.9065	High Similarity	NPC167111
0.9065	High Similarity	NPC318400
0.9065	High Similarity	NPC207002
0.9065	High Similarity	NPC133956
0.9065	High Similarity	NPC296624
0.9065	High Similarity	NPC471910
0.9	High Similarity	NPC260265
0.9	High Similarity	NPC100986
0.9	High Similarity	NPC166672
0.9	High Similarity	NPC198381
0.9	High Similarity	NPC204353
0.9	High Similarity	NPC50896
0.9	High Similarity	NPC326600
0.9	High Similarity	NPC195343
0.9	High Similarity	NPC84894
0.9	High Similarity	NPC267412
0.9	High Similarity	NPC127888
0.9	High Similarity	NPC319859
0.9	High Similarity	NPC18804
0.9	High Similarity	NPC74655
0.9	High Similarity	NPC164269
0.9	High Similarity	NPC47163
0.9	High Similarity	NPC287182
0.8993	High Similarity	NPC176186
0.8993	High Similarity	NPC53587
0.8993	High Similarity	NPC169404
0.898	High Similarity	NPC96294
0.898	High Similarity	NPC93924
0.8966	High Similarity	NPC471824
0.8936	High Similarity	NPC281241
0.8936	High Similarity	NPC472424
0.8936	High Similarity	NPC33986
0.8936	High Similarity	NPC471909
0.8936	High Similarity	NPC86892
0.8936	High Similarity	NPC471625
0.8933	High Similarity	NPC150442
0.8929	High Similarity	NPC31849
0.8929	High Similarity	NPC469449
0.8921	High Similarity	NPC29734
0.8873	High Similarity	NPC160727
0.8873	High Similarity	NPC283019
0.8873	High Similarity	NPC177281
0.8873	High Similarity	NPC149320
0.8873	High Similarity	NPC128529
0.8873	High Similarity	NPC471630
0.8873	High Similarity	NPC476455
0.8873	High Similarity	NPC55615
0.8865	High Similarity	NPC253574
0.8865	High Similarity	NPC98179
0.8849	High Similarity	NPC113098
0.8828	High Similarity	NPC230718
0.8828	High Similarity	NPC5253
0.8828	High Similarity	NPC49542
0.8828	High Similarity	NPC128337
0.8828	High Similarity	NPC139976
0.8828	High Similarity	NPC84207
0.8811	High Similarity	NPC262328
0.8811	High Similarity	NPC87777
0.8808	High Similarity	NPC469699
0.88	High Similarity	NPC213197
0.8794	High Similarity	NPC469965
0.8786	High Similarity	NPC267336
0.8786	High Similarity	NPC272650
0.8784	High Similarity	NPC41844
0.8784	High Similarity	NPC469700
0.8777	High Similarity	NPC295970
0.8767	High Similarity	NPC116922
0.8759	High Similarity	NPC108674
0.8741	High Similarity	NPC166180
0.8733	High Similarity	NPC103116
0.8733	High Similarity	NPC100818
0.8732	High Similarity	NPC307412
0.8732	High Similarity	NPC55149
0.8723	High Similarity	NPC14248
0.8723	High Similarity	NPC194277
0.8707	High Similarity	NPC177597
0.8707	High Similarity	NPC225445
0.8705	High Similarity	NPC185066
0.8699	High Similarity	NPC472353
0.8671	High Similarity	NPC469675
0.8671	High Similarity	NPC185778
0.8667	High Similarity	NPC206264
0.8667	High Similarity	NPC313334
0.8667	High Similarity	NPC212670
0.8662	High Similarity	NPC241165
0.8662	High Similarity	NPC1220
0.8662	High Similarity	NPC291551
0.8662	High Similarity	NPC7526
0.8662	High Similarity	NPC205797
0.8662	High Similarity	NPC141822
0.8662	High Similarity	NPC222036
0.8662	High Similarity	NPC142563
0.8658	High Similarity	NPC15577
0.8645	High Similarity	NPC43761
0.8643	High Similarity	NPC168710
0.8639	High Similarity	NPC469367
0.8636	High Similarity	NPC284810
0.8621	High Similarity	NPC47040
0.8621	High Similarity	NPC37428
0.8621	High Similarity	NPC278600
0.8621	High Similarity	NPC144512
0.8621	High Similarity	NPC35501
0.8621	High Similarity	NPC137262
0.8618	High Similarity	NPC302610
0.8601	High Similarity	NPC131950
0.86	High Similarity	NPC187398
0.86	High Similarity	NPC472339
0.86	High Similarity	NPC220282
0.86	High Similarity	NPC476348
0.8591	High Similarity	NPC205361
0.8582	High Similarity	NPC474491
0.8582	High Similarity	NPC80170
0.8581	High Similarity	NPC476457
0.8581	High Similarity	NPC471763
0.8571	High Similarity	NPC146540
0.8571	High Similarity	NPC145319
0.8561	High Similarity	NPC471826
0.8552	High Similarity	NPC471068
0.8552	High Similarity	NPC471069
0.8552	High Similarity	NPC124149
0.8543	High Similarity	NPC106138
0.8533	High Similarity	NPC476347
0.8533	High Similarity	NPC175275
0.8531	High Similarity	NPC163557
0.8526	High Similarity	NPC241600
0.8526	High Similarity	NPC173726
0.8523	High Similarity	NPC476450
0.8516	High Similarity	NPC17521
0.8516	High Similarity	NPC45165
0.8514	High Similarity	NPC183646
0.8514	High Similarity	NPC119640
0.8506	High Similarity	NPC8712
0.8503	High Similarity	NPC5155
0.8503	High Similarity	NPC279851
0.8503	High Similarity	NPC472520
0.8503	High Similarity	NPC210192
0.8503	High Similarity	NPC300611
0.8503	High Similarity	NPC138149
0.85	High Similarity	NPC258567
0.85	High Similarity	NPC121740
0.85	High Similarity	NPC473993
0.85	High Similarity	NPC224774
0.8493	Intermediate Similarity	NPC471070
0.8493	Intermediate Similarity	NPC471071
0.8493	Intermediate Similarity	NPC471072
0.8487	Intermediate Similarity	NPC294522
0.8487	Intermediate Similarity	NPC21184
0.8487	Intermediate Similarity	NPC120426
0.8487	Intermediate Similarity	NPC205727
0.8483	Intermediate Similarity	NPC283331
0.8481	Intermediate Similarity	NPC44947
0.8471	Intermediate Similarity	NPC472320
0.8467	Intermediate Similarity	NPC199928
0.8467	Intermediate Similarity	NPC474044
0.8467	Intermediate Similarity	NPC125755
0.8466	Intermediate Similarity	NPC314656
0.8456	Intermediate Similarity	NPC138227
0.8456	Intermediate Similarity	NPC76176

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC471764 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	242
0.1-0.2	805
0.2-0.3	1632
0.3-0.4	2695
0.4-0.5	1993
0.5-0.6	1114
0.6-0.7	519
0.7-0.8	152
0.8-0.85	6
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8667	High Similarity	NPD1653	Approved
0.8662	High Similarity	NPD5124	Phase 1
0.8662	High Similarity	NPD5123	Clinical (unspecified phase)
0.8378	Intermediate Similarity	NPD1652	Phase 2
0.8344	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8221	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8153	Intermediate Similarity	NPD8455	Phase 2
0.8071	Intermediate Similarity	NPD1091	Approved
0.8	Intermediate Similarity	NPD7266	Discontinued
0.7964	Intermediate Similarity	NPD6559	Discontinued
0.7962	Intermediate Similarity	NPD4380	Phase 2
0.7943	Intermediate Similarity	NPD422	Phase 1
0.7925	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7892	Intermediate Similarity	NPD7054	Approved
0.7888	Intermediate Similarity	NPD7075	Discontinued
0.7862	Intermediate Similarity	NPD6801	Discontinued
0.7844	Intermediate Similarity	NPD7074	Phase 3
0.7844	Intermediate Similarity	NPD7472	Approved
0.7823	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.78	Intermediate Similarity	NPD7097	Phase 1
0.7798	Intermediate Similarity	NPD6797	Phase 2
0.7751	Intermediate Similarity	NPD7251	Discontinued
0.7725	Intermediate Similarity	NPD3818	Discontinued
0.7718	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7718	Intermediate Similarity	NPD1613	Approved
0.7716	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7712	Intermediate Similarity	NPD2424	Discontinued
0.7706	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7706	Intermediate Similarity	NPD7808	Phase 3
0.7688	Intermediate Similarity	NPD7411	Suspended
0.7687	Intermediate Similarity	NPD4908	Phase 1
0.7679	Intermediate Similarity	NPD5844	Phase 1
0.7662	Intermediate Similarity	NPD6674	Discontinued
0.7658	Intermediate Similarity	NPD5403	Approved
0.7643	Intermediate Similarity	NPD5401	Approved
0.7628	Intermediate Similarity	NPD5058	Phase 3
0.7619	Intermediate Similarity	NPD7228	Approved
0.7593	Intermediate Similarity	NPD7819	Suspended
0.7584	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7546	Intermediate Similarity	NPD5402	Approved
0.7531	Intermediate Similarity	NPD37	Approved
0.753	Intermediate Similarity	NPD7199	Phase 2
0.75	Intermediate Similarity	NPD3750	Approved
0.75	Intermediate Similarity	NPD4966	Approved
0.75	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7583	Approved
0.75	Intermediate Similarity	NPD4967	Phase 2
0.75	Intermediate Similarity	NPD4965	Approved
0.7485	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD6799	Approved
0.7459	Intermediate Similarity	NPD7585	Approved
0.7457	Intermediate Similarity	NPD8312	Approved
0.7457	Intermediate Similarity	NPD8313	Approved
0.745	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7448	Intermediate Similarity	NPD1610	Phase 2
0.7442	Intermediate Similarity	NPD7240	Approved
0.7439	Intermediate Similarity	NPD3817	Phase 2
0.7421	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7421	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7415	Intermediate Similarity	NPD8651	Approved
0.7413	Intermediate Similarity	NPD1548	Phase 1
0.741	Intermediate Similarity	NPD6234	Discontinued
0.7403	Intermediate Similarity	NPD3748	Approved
0.74	Intermediate Similarity	NPD3027	Phase 3
0.7396	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7396	Intermediate Similarity	NPD6166	Phase 2
0.7396	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD7768	Phase 2
0.7389	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD4628	Phase 3
0.7384	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7383	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD4060	Phase 1
0.7362	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.736	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD2796	Approved
0.7351	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD6798	Discontinued
0.7338	Intermediate Similarity	NPD4536	Approved
0.7338	Intermediate Similarity	NPD4538	Approved
0.7338	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD2415	Discontinued
0.7325	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7317	Intermediate Similarity	NPD1934	Approved
0.7301	Intermediate Similarity	NPD6599	Discontinued
0.7299	Intermediate Similarity	NPD7549	Discontinued
0.7297	Intermediate Similarity	NPD3225	Approved
0.7294	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD7033	Discontinued
0.7285	Intermediate Similarity	NPD4625	Phase 3
0.7273	Intermediate Similarity	NPD1465	Phase 2
0.7262	Intermediate Similarity	NPD5494	Approved
0.7261	Intermediate Similarity	NPD1549	Phase 2
0.7248	Intermediate Similarity	NPD2797	Approved
0.7237	Intermediate Similarity	NPD1296	Phase 2
0.7234	Intermediate Similarity	NPD7843	Approved
0.723	Intermediate Similarity	NPD4749	Approved
0.7222	Intermediate Similarity	NPD920	Approved
0.7222	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD7584	Approved
0.7209	Intermediate Similarity	NPD3751	Discontinued
0.7208	Intermediate Similarity	NPD4340	Discontinued
0.7208	Intermediate Similarity	NPD6355	Discontinued
0.7203	Intermediate Similarity	NPD7157	Approved
0.7197	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD5762	Approved
0.7197	Intermediate Similarity	NPD5763	Approved
0.7194	Intermediate Similarity	NPD2684	Approved
0.7191	Intermediate Similarity	NPD6842	Approved
0.7191	Intermediate Similarity	NPD6841	Approved
0.7191	Intermediate Similarity	NPD6843	Phase 3
0.719	Intermediate Similarity	NPD6233	Phase 2
0.7179	Intermediate Similarity	NPD5588	Approved
0.7179	Intermediate Similarity	NPD5960	Phase 3
0.7176	Intermediate Similarity	NPD3787	Discontinued
0.716	Intermediate Similarity	NPD7314	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD3496	Discontinued
0.7143	Intermediate Similarity	NPD7685	Pre-registration
0.7134	Intermediate Similarity	NPD7458	Discontinued
0.7134	Intermediate Similarity	NPD8158	Clinical (unspecified phase)
0.7124	Intermediate Similarity	NPD3268	Approved
0.7123	Intermediate Similarity	NPD5691	Approved
0.7122	Intermediate Similarity	NPD1358	Approved
0.7122	Intermediate Similarity	NPD290	Approved
0.7118	Intermediate Similarity	NPD8127	Discontinued
0.7118	Intermediate Similarity	NPD6959	Discontinued
0.7113	Intermediate Similarity	NPD5535	Approved
0.7108	Intermediate Similarity	NPD4433	Discontinued
0.7107	Intermediate Similarity	NPD1243	Approved
0.7099	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD6002	Phase 3
0.7089	Intermediate Similarity	NPD6005	Phase 3
0.7089	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD6004	Phase 3
0.7081	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7079	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD4626	Approved
0.707	Intermediate Similarity	NPD1510	Phase 2
0.707	Intermediate Similarity	NPD4308	Phase 3
0.7068	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7068	Intermediate Similarity	NPD7783	Phase 2
0.7066	Intermediate Similarity	NPD2801	Approved
0.7059	Intermediate Similarity	NPD7095	Approved
0.7041	Intermediate Similarity	NPD3749	Approved
0.7039	Intermediate Similarity	NPD2861	Phase 2
0.7037	Intermediate Similarity	NPD7213	Phase 3
0.7037	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD7212	Phase 2
0.7032	Intermediate Similarity	NPD4140	Approved
0.703	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7025	Intermediate Similarity	NPD2935	Discontinued
0.7025	Intermediate Similarity	NPD1551	Phase 2
0.7013	Intermediate Similarity	NPD2313	Discontinued
0.7006	Intermediate Similarity	NPD4978	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD919	Approved
0.6994	Remote Similarity	NPD7447	Phase 1
0.6994	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD6832	Phase 2
0.6987	Remote Similarity	NPD1933	Approved
0.6978	Remote Similarity	NPD9697	Approved
0.6977	Remote Similarity	NPD6232	Discontinued
0.6975	Remote Similarity	NPD6667	Approved
0.6975	Remote Similarity	NPD6666	Approved
0.6968	Remote Similarity	NPD7435	Discontinued
0.6963	Remote Similarity	NPD8151	Discontinued
0.6962	Remote Similarity	NPD2799	Discontinued
0.6959	Remote Similarity	NPD5126	Approved
0.6959	Remote Similarity	NPD5125	Phase 3
0.6957	Remote Similarity	NPD7982	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD1511	Approved
0.6929	Remote Similarity	NPD3134	Approved
0.6923	Remote Similarity	NPD4307	Phase 2
0.6919	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD6190	Approved
0.6908	Remote Similarity	NPD3266	Approved
0.6908	Remote Similarity	NPD3267	Approved
0.6903	Remote Similarity	NPD7985	Registered
0.6898	Remote Similarity	NPD6782	Approved
0.6898	Remote Similarity	NPD6780	Approved
0.6898	Remote Similarity	NPD6779	Approved
0.6898	Remote Similarity	NPD6778	Approved
0.6898	Remote Similarity	NPD6781	Approved
0.6898	Remote Similarity	NPD6777	Approved
0.6898	Remote Similarity	NPD6776	Approved
0.689	Remote Similarity	NPD2533	Approved
0.689	Remote Similarity	NPD2534	Approved
0.689	Remote Similarity	NPD2532	Approved
0.6882	Remote Similarity	NPD3882	Suspended
0.6879	Remote Similarity	NPD7229	Phase 3
0.6868	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD3705	Approved
0.6863	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6859	Remote Similarity	NPD4062	Phase 3

Structure

NPC471764 OpenBabel07101718192D 30 33 0 0 1 0 0 0 0 0999 V2000 -1.5731 -1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0579 -0.8827 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 0.0000 4.0000 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 -0.8660 4.5000 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 0.0000 3.0000 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 -4.3301 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 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 -5.1962 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 2 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 -1.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 1 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 -5.1962 -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 -6.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 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 -3.4641 0.0000 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 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 21 1 0 0 0 0 8 16 2 0 0 0 0 9 12 2 0 0 0 0 9 30 1 0 0 0 0 10 7 1 6 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 11 22 2 0 0 0 0 11 28 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 1 0 0 0 14 15 1 0 0 0 0 14 24 1 6 0 0 0 15 19 1 0 0 0 0 15 25 1 1 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 6 0 0 0 18 20 1 0 0 0 0 18 26 1 1 0 0 0 19 27 1 0 0 0 0 19 29 1 6 0 0 0 20 30 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	76318070
ChEMBL	CHEMBL3122163
ZINC

Physicochemical Properties

Molecular Weight:	424.14
ALogP:	-2.0583
MLogP:	2.56
XLogP:	-0.045
# Rotatable Bonds:	10
Polar Surface Area:	155.14
# H-Bond Aceptor:	8
# H-Bond Donor:	5
# Rings:	4
# Heavy Atoms:	30

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