NPASS Natural Product

Natural Product: NPC473833

Natural Product ID:	NPC473833
Common Name:	Hyponine B
IUPAC Name:
Synonyms:
Molecular Formula:	C39H43NO18
Standard InCHIKey:	IDYGBVODWOLEIF-WLFOVNJHSA-N
Standard InCHI:	InChI=1S/C39H43NO18/c1-17-18(2)33(46)57-31-28(53-19(3)41)32(56-22(6)44)38(16-52-35(48)24-12-10-14-50-24)30(55-21(5)43)27(45)25-29(54-20(4)42)39(38,37(31,8)49)58-36(25,7)15-51-34(47)23-11-9-13-40-26(17)23/h9-14,17-18,25,28-32,49H,15-16H2,1-8H3/t17?,18?,25-,28+,29-,30-,31+,32+,36+,37+,38-,39+/m1/s1
Canonical SMILES:	CC(=O)O[C@H]1[C@@H]2OC(=O)C(C)C(C)c3ncccc3C(=O)OC[C@@]3(O[C@@]4([C@@]2(C)O)[C@]([C@H]1OC(=O)C)(COC(=O)c1ccco1)[C@H](OC(=O)C)C(=O)[C@@H]3[C@H]4OC(=O)C)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
NPO1152	Tripterygium hypoglaucum	Species	Celastraceae	Eukaryota				Phytochemistry,1997,45: 617-621
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	Roots			PMID[16989518]

Biological Activity

Activity Type	# Activity
EC50	2
IC50	2
Others	2

Activity Type	# Activity
Cell Line	2
Organism	2
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Ratio IC50/EC50	>	1000		23043462
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	0.1	ug/ml	21036050
NPT759	Cell Line	H9	Homo sapiens	IC50	>	100	ug/ml	21428459
NPT759	Cell Line	H9	Homo sapiens	IC50	>	100	ug/ml	10780913
NPT2	Others	Unspecified		Ratio IC50/EC50	>	1000		PubChem BioAssay data set
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	0.1	ug/ml	11908959

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 NPC473833 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	337
0.1-0.2	1459
0.2-0.3	3776
0.3-0.4	8004
0.4-0.5	7229
0.5-0.6	8596
0.6-0.7	1274
0.7-0.8	100
0.8-0.85	54
0.85-0.9	44
0.9-0.95	7
0.95-1	9

Similarity Score	Similarity Level	Natural Product ID
0.9824	High Similarity	NPC475301
0.9824	High Similarity	NPC326930
0.9694	High Similarity	NPC13603
0.9651	High Similarity	NPC53255
0.9651	High Similarity	NPC85879
0.9571	High Similarity	NPC328928
0.9559	High Similarity	NPC475315
0.9559	High Similarity	NPC324619
0.9515	High Similarity	NPC475533
0.9487	High Similarity	NPC471978
0.9367	High Similarity	NPC471979
0.9353	High Similarity	NPC471015
0.9134	High Similarity	NPC148896
0.9134	High Similarity	NPC180668
0.9134	High Similarity	NPC471013
0.9119	High Similarity	NPC35208
0.8979	High Similarity	NPC10904
0.8961	High Similarity	NPC253482
0.887	High Similarity	NPC475426
0.8855	High Similarity	NPC475601
0.8846	High Similarity	NPC475648
0.8739	High Similarity	NPC150698
0.8739	High Similarity	NPC96801
0.8722	High Similarity	NPC76565
0.8701	High Similarity	NPC244839
0.8701	High Similarity	NPC320324
0.8701	High Similarity	NPC319880
0.8701	High Similarity	NPC469748
0.869	High Similarity	NPC146824
0.869	High Similarity	NPC475600
0.869	High Similarity	NPC476110
0.869	High Similarity	NPC475631
0.869	High Similarity	NPC87152
0.8684	High Similarity	NPC475498
0.8684	High Similarity	NPC475137
0.8664	High Similarity	NPC237702
0.8658	High Similarity	NPC292416
0.8658	High Similarity	NPC473689
0.8652	High Similarity	NPC471977
0.8652	High Similarity	NPC470486
0.8652	High Similarity	NPC471190
0.8652	High Similarity	NPC475644
0.8652	High Similarity	NPC475362
0.8603	High Similarity	NPC328154
0.859	High Similarity	NPC38959
0.859	High Similarity	NPC327904
0.8578	High Similarity	NPC475303
0.8578	High Similarity	NPC475596
0.8565	High Similarity	NPC473506
0.8559	High Similarity	NPC57797
0.8559	High Similarity	NPC250807
0.8547	High Similarity	NPC327769
0.8547	High Similarity	NPC475406
0.8541	High Similarity	NPC471004
0.8541	High Similarity	NPC30456
0.8528	High Similarity	NPC328186
0.8528	High Similarity	NPC122968
0.8528	High Similarity	NPC477787
0.8528	High Similarity	NPC228377
0.8522	High Similarity	NPC473850
0.8485	Intermediate Similarity	NPC148860
0.8458	Intermediate Similarity	NPC471016
0.8448	Intermediate Similarity	NPC124029
0.8448	Intermediate Similarity	NPC211920
0.8419	Intermediate Similarity	NPC316841
0.8414	Intermediate Similarity	NPC470306
0.8391	Intermediate Similarity	NPC477912
0.839	Intermediate Similarity	NPC170751
0.8384	Intermediate Similarity	NPC84815
0.8384	Intermediate Similarity	NPC301368
0.8377	Intermediate Similarity	NPC475408
0.8377	Intermediate Similarity	NPC471014
0.8362	Intermediate Similarity	NPC477902
0.8355	Intermediate Similarity	NPC477788
0.834	Intermediate Similarity	NPC477906
0.8297	Intermediate Similarity	NPC6981
0.8276	Intermediate Similarity	NPC127026
0.8276	Intermediate Similarity	NPC127720
0.827	Intermediate Similarity	NPC238278
0.8261	Intermediate Similarity	NPC144779
0.8261	Intermediate Similarity	NPC294579
0.8261	Intermediate Similarity	NPC62367
0.824	Intermediate Similarity	NPC471980
0.8228	Intermediate Similarity	NPC213143
0.8225	Intermediate Similarity	NPC216428
0.821	Intermediate Similarity	NPC4421
0.821	Intermediate Similarity	NPC319128
0.821	Intermediate Similarity	NPC228331
0.8205	Intermediate Similarity	NPC26881
0.8197	Intermediate Similarity	NPC477911
0.8174	Intermediate Similarity	NPC477907
0.8174	Intermediate Similarity	NPC477909
0.8174	Intermediate Similarity	NPC477910
0.8174	Intermediate Similarity	NPC42678
0.8155	Intermediate Similarity	NPC477903
0.813	Intermediate Similarity	NPC264674
0.8128	Intermediate Similarity	NPC477899
0.8128	Intermediate Similarity	NPC477900
0.8128	Intermediate Similarity	NPC233727
0.8122	Intermediate Similarity	NPC472553
0.812	Intermediate Similarity	NPC235364
0.8103	Intermediate Similarity	NPC6576
0.8103	Intermediate Similarity	NPC473089
0.8103	Intermediate Similarity	NPC473115
0.8103	Intermediate Similarity	NPC212768
0.8103	Intermediate Similarity	NPC75600
0.8103	Intermediate Similarity	NPC158020
0.8101	Intermediate Similarity	NPC311196
0.8101	Intermediate Similarity	NPC134384
0.8069	Intermediate Similarity	NPC472555
0.8067	Intermediate Similarity	NPC91125
0.8059	Intermediate Similarity	NPC14116
0.8059	Intermediate Similarity	NPC285411
0.8034	Intermediate Similarity	NPC477901
0.7991	Intermediate Similarity	NPC304179
0.7991	Intermediate Similarity	NPC48042
0.7991	Intermediate Similarity	NPC472550
0.7983	Intermediate Similarity	NPC477908
0.7983	Intermediate Similarity	NPC206343
0.7935	Intermediate Similarity	NPC107123
0.7872	Intermediate Similarity	NPC187494
0.787	Intermediate Similarity	NPC63041
0.7835	Intermediate Similarity	NPC472752
0.7787	Intermediate Similarity	NPC30570
0.7722	Intermediate Similarity	NPC319556
0.7712	Intermediate Similarity	NPC62844
0.7712	Intermediate Similarity	NPC193361
0.7692	Intermediate Similarity	NPC40919
0.7692	Intermediate Similarity	NPC470189
0.766	Intermediate Similarity	NPC292517
0.766	Intermediate Similarity	NPC476467
0.7639	Intermediate Similarity	NPC470190
0.7637	Intermediate Similarity	NPC207531
0.7631	Intermediate Similarity	NPC119134
0.7628	Intermediate Similarity	NPC134637
0.7625	Intermediate Similarity	NPC253314
0.7605	Intermediate Similarity	NPC162812
0.7586	Intermediate Similarity	NPC289086
0.7585	Intermediate Similarity	NPC323551
0.7585	Intermediate Similarity	NPC280473
0.7578	Intermediate Similarity	NPC478045
0.7553	Intermediate Similarity	NPC51008
0.7553	Intermediate Similarity	NPC41724
0.7461	Intermediate Similarity	NPC183537
0.7431	Intermediate Similarity	NPC15406
0.7414	Intermediate Similarity	NPC470279
0.7409	Intermediate Similarity	NPC24019
0.7406	Intermediate Similarity	NPC165837
0.7402	Intermediate Similarity	NPC124313
0.7402	Intermediate Similarity	NPC476090
0.7393	Intermediate Similarity	NPC77878
0.7375	Intermediate Similarity	NPC146976
0.7373	Intermediate Similarity	NPC475835
0.7371	Intermediate Similarity	NPC189903
0.7371	Intermediate Similarity	NPC182907
0.7368	Intermediate Similarity	NPC246381
0.736	Intermediate Similarity	NPC90875
0.7352	Intermediate Similarity	NPC210296
0.7341	Intermediate Similarity	NPC166722
0.7333	Intermediate Similarity	NPC236668
0.7331	Intermediate Similarity	NPC108342
0.7328	Intermediate Similarity	NPC191489
0.7323	Intermediate Similarity	NPC207283
0.7323	Intermediate Similarity	NPC84164
0.73	Intermediate Similarity	NPC193238
0.7294	Intermediate Similarity	NPC188400
0.7283	Intermediate Similarity	NPC100734
0.7283	Intermediate Similarity	NPC315634
0.7283	Intermediate Similarity	NPC88923
0.728	Intermediate Similarity	NPC233334
0.7256	Intermediate Similarity	NPC470042
0.7251	Intermediate Similarity	NPC22481
0.7224	Intermediate Similarity	NPC472436
0.7213	Intermediate Similarity	NPC314270
0.719	Intermediate Similarity	NPC196449
0.719	Intermediate Similarity	NPC314222
0.7177	Intermediate Similarity	NPC235885
0.7177	Intermediate Similarity	NPC141428
0.7167	Intermediate Similarity	NPC109922
0.7166	Intermediate Similarity	NPC210434
0.7161	Intermediate Similarity	NPC155792
0.716	Intermediate Similarity	NPC75179
0.7155	Intermediate Similarity	NPC103230
0.7154	Intermediate Similarity	NPC54066
0.7137	Intermediate Similarity	NPC470020
0.7131	Intermediate Similarity	NPC278525
0.7126	Intermediate Similarity	NPC302807
0.7121	Intermediate Similarity	NPC258048
0.712	Intermediate Similarity	NPC57690
0.7115	Intermediate Similarity	NPC270515
0.711	Intermediate Similarity	NPC472435
0.7094	Intermediate Similarity	NPC284685
0.7094	Intermediate Similarity	NPC129897
0.7089	Intermediate Similarity	NPC328559
0.7089	Intermediate Similarity	NPC32451
0.7088	Intermediate Similarity	NPC476516
0.7087	Intermediate Similarity	NPC253675
0.7085	Intermediate Similarity	NPC469439
0.708	Intermediate Similarity	NPC267926
0.7077	Intermediate Similarity	NPC1608

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC473833 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	248
0.1-0.2	623
0.2-0.3	944
0.3-0.4	1757
0.4-0.5	2828
0.5-0.6	2135
0.6-0.7	590
0.7-0.8	36
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7886	Intermediate Similarity	NPD1483	Discontinued
0.772	Intermediate Similarity	NPD8468	Phase 2
0.7559	Intermediate Similarity	NPD6525	Clinical (unspecified phase)
0.7437	Intermediate Similarity	NPD7069	Discontinued
0.739	Intermediate Similarity	NPD4373	Phase 2
0.7328	Intermediate Similarity	NPD7708	Approved
0.7309	Intermediate Similarity	NPD6962	Phase 2
0.7283	Intermediate Similarity	NPD7803	Approved
0.7269	Intermediate Similarity	NPD5801	Clinical (unspecified phase)
0.7269	Intermediate Similarity	NPD4952	Phase 3
0.7244	Intermediate Similarity	NPD7886	Phase 2
0.7244	Intermediate Similarity	NPD7885	Phase 2
0.7243	Intermediate Similarity	NPD4989	Phase 2
0.7243	Intermediate Similarity	NPD8404	Phase 2
0.7177	Intermediate Similarity	NPD3925	Approved
0.717	Intermediate Similarity	NPD7862	Clinical (unspecified phase)
0.7154	Intermediate Similarity	NPD8479	Phase 2
0.7131	Intermediate Similarity	NPD6477	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD3006	Discontinued
0.7102	Intermediate Similarity	NPD3326	Clinical (unspecified phase)
0.7094	Intermediate Similarity	NPD7956	Approved
0.7094	Intermediate Similarity	NPD7955	Approved
0.708	Intermediate Similarity	NPD5640	Discontinued
0.7071	Intermediate Similarity	NPD2831	Approved
0.7068	Intermediate Similarity	NPD6531	Approved
0.7068	Intermediate Similarity	NPD6530	Approved
0.7044	Intermediate Similarity	NPD8467	Approved
0.7044	Intermediate Similarity	NPD8466	Approved
0.7044	Intermediate Similarity	NPD8465	Approved
0.7023	Intermediate Similarity	NPD5482	Discontinued
0.7016	Intermediate Similarity	NPD7417	Discontinued
0.7016	Intermediate Similarity	NPD6790	Phase 1
0.7008	Intermediate Similarity	NPD5866	Approved
0.7004	Intermediate Similarity	NPD8304	Clinical (unspecified phase)
0.7004	Intermediate Similarity	NPD8459	Approved
0.7004	Intermediate Similarity	NPD8460	Approved
0.6996	Remote Similarity	NPD5022	Discontinued
0.6996	Remote Similarity	NPD8052	Clinical (unspecified phase)
0.6982	Remote Similarity	NPD3217	Phase 2
0.6979	Remote Similarity	NPD5975	Clinical (unspecified phase)
0.6975	Remote Similarity	NPD4396	Clinical (unspecified phase)
0.6967	Remote Similarity	NPD7927	Clinical (unspecified phase)
0.6942	Remote Similarity	NPD8426	Approved
0.6942	Remote Similarity	NPD8425	Approved
0.6935	Remote Similarity	NPD5483	Clinical (unspecified phase)
0.6929	Remote Similarity	NPD8091	Phase 3
0.6926	Remote Similarity	NPD4889	Approved
0.6923	Remote Similarity	NPD6716	Phase 1
0.692	Remote Similarity	NPD8427	Approved
0.692	Remote Similarity	NPD8429	Approved
0.692	Remote Similarity	NPD8428	Approved
0.6911	Remote Similarity	NPD7571	Clinical (unspecified phase)
0.6895	Remote Similarity	NPD8325	Phase 3
0.6895	Remote Similarity	NPD8326	Phase 3
0.6895	Remote Similarity	NPD8327	Clinical (unspecified phase)
0.6883	Remote Similarity	NPD4667	Clinical (unspecified phase)
0.6873	Remote Similarity	NPD6825	Phase 1
0.6867	Remote Similarity	NPD1926	Approved
0.686	Remote Similarity	NPD7396	Approved
0.686	Remote Similarity	NPD3946	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD6262	Clinical (unspecified phase)
0.685	Remote Similarity	NPD7268	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD3795	Approved
0.6842	Remote Similarity	NPD3794	Approved
0.683	Remote Similarity	NPD8101	Phase 3
0.6822	Remote Similarity	NPD7807	Clinical (unspecified phase)
0.68	Remote Similarity	NPD7395	Discontinued
0.6797	Remote Similarity	NPD7589	Clinical (unspecified phase)
0.6795	Remote Similarity	NPD5891	Approved
0.6793	Remote Similarity	NPD6361	Phase 2
0.6792	Remote Similarity	NPD4369	Phase 2
0.6786	Remote Similarity	NPD5147	Discontinued
0.6784	Remote Similarity	NPD6553	Clinical (unspecified phase)
0.6782	Remote Similarity	NPD2921	Clinical (unspecified phase)
0.6777	Remote Similarity	NPD5450	Discontinued
0.6776	Remote Similarity	NPD2510	Approved
0.6776	Remote Similarity	NPD2509	Approved
0.6775	Remote Similarity	NPD5922	Phase 3
0.6764	Remote Similarity	NPD8363	Approved
0.6764	Remote Similarity	NPD8364	Approved
0.6761	Remote Similarity	NPD7703	Clinical (unspecified phase)
0.6755	Remote Similarity	NPD6276	Discontinued
0.6754	Remote Similarity	NPD8370	Discontinued
0.6751	Remote Similarity	NPD3921	Approved
0.6751	Remote Similarity	NPD3922	Approved
0.6751	Remote Similarity	NPD3923	Approved
0.6751	Remote Similarity	NPD3924	Approved
0.6741	Remote Similarity	NPD8461	Discontinued
0.6731	Remote Similarity	NPD7853	Phase 2
0.6729	Remote Similarity	NPD8350	Clinical (unspecified phase)
0.6727	Remote Similarity	NPD7925	Phase 2
0.6727	Remote Similarity	NPD7924	Phase 2
0.6723	Remote Similarity	NPD6257	Clinical (unspecified phase)
0.6723	Remote Similarity	NPD8434	Phase 2
0.6722	Remote Similarity	NPD6874	Approved
0.6721	Remote Similarity	NPD6987	Phase 1
0.6719	Remote Similarity	NPD7907	Approved
0.6719	Remote Similarity	NPD4328	Approved
0.6719	Remote Similarity	NPD6298	Discontinued
0.6718	Remote Similarity	NPD6741	Clinical (unspecified phase)
0.6717	Remote Similarity	NPD8100	Phase 3
0.6715	Remote Similarity	NPD8365	Clinical (unspecified phase)
0.6706	Remote Similarity	NPD6974	Phase 3
0.6705	Remote Similarity	NPD5805	Approved
0.6691	Remote Similarity	NPD6228	Discontinued
0.668	Remote Similarity	NPD5293	Phase 2
0.668	Remote Similarity	NPD6242	Discontinued
0.668	Remote Similarity	NPD5513	Phase 2
0.668	Remote Similarity	NPD3263	Phase 3
0.668	Remote Similarity	NPD7031	Phase 1
0.668	Remote Similarity	NPD7180	Phase 3
0.668	Remote Similarity	NPD7426	Phase 1
0.6679	Remote Similarity	NPD7967	Discontinued
0.6678	Remote Similarity	NPD8489	Phase 1
0.6667	Remote Similarity	NPD5512	Phase 3
0.6667	Remote Similarity	NPD7393	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3322	Phase 1
0.6667	Remote Similarity	NPD3354	Phase 2
0.6667	Remote Similarity	NPD7547	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4429	Discontinued
0.6667	Remote Similarity	NPD5429	Discontinued
0.6654	Remote Similarity	NPD5488	Discontinued
0.6654	Remote Similarity	NPD4923	Phase 1
0.6654	Remote Similarity	NPD3259	Approved
0.6654	Remote Similarity	NPD7558	Phase 2
0.6654	Remote Similarity	NPD4086	Phase 1
0.6654	Remote Similarity	NPD6494	Phase 2
0.6653	Remote Similarity	NPD3394	Approved
0.6653	Remote Similarity	NPD3947	Discontinued
0.6653	Remote Similarity	NPD5726	Clinical (unspecified phase)
0.6653	Remote Similarity	NPD3389	Approved
0.6653	Remote Similarity	NPD3393	Approved
0.664	Remote Similarity	NPD7467	Discontinued
0.6639	Remote Similarity	NPD8485	Approved
0.6639	Remote Similarity	NPD5721	Clinical (unspecified phase)
0.663	Remote Similarity	NPD8463	Approved
0.663	Remote Similarity	NPD5867	Clinical (unspecified phase)
0.663	Remote Similarity	NPD4926	Clinical (unspecified phase)
0.6627	Remote Similarity	NPD8356	Approved
0.6627	Remote Similarity	NPD5416	Discontinued
0.6618	Remote Similarity	NPD7169	Suspended
0.6615	Remote Similarity	NPD7797	Approved
0.6615	Remote Similarity	NPD7796	Approved
0.6614	Remote Similarity	NPD7707	Approved
0.6614	Remote Similarity	NPD5417	Clinical (unspecified phase)
0.6612	Remote Similarity	NPD7778	Approved
0.6612	Remote Similarity	NPD7777	Approved
0.6612	Remote Similarity	NPD53	Approved
0.6611	Remote Similarity	NPD6569	Phase 2
0.6608	Remote Similarity	NPD7416	Clinical (unspecified phase)
0.6604	Remote Similarity	NPD7022	Phase 2
0.6604	Remote Similarity	NPD8102	Discontinued
0.6602	Remote Similarity	NPD1659	Phase 1
0.6601	Remote Similarity	NPD6198	Phase 1
0.6601	Remote Similarity	NPD7878	Phase 2
0.6601	Remote Similarity	NPD5632	Approved
0.66	Remote Similarity	NPD3816	Phase 1
0.66	Remote Similarity	NPD3815	Phase 1
0.6593	Remote Similarity	NPD5857	Phase 3
0.6593	Remote Similarity	NPD7859	Phase 2
0.6591	Remote Similarity	NPD7025	Clinical (unspecified phase)
0.6589	Remote Similarity	NPD8279	Clinical (unspecified phase)
0.6586	Remote Similarity	NPD5914	Approved
0.6579	Remote Similarity	NPD6495	Clinical (unspecified phase)
0.6577	Remote Similarity	NPD8067	Phase 3
0.6575	Remote Similarity	NPD6955	Clinical (unspecified phase)
0.656	Remote Similarity	NPD6567	Clinical (unspecified phase)
0.6559	Remote Similarity	NPD3507	Phase 2
0.6557	Remote Similarity	NPD5228	Phase 3
0.6557	Remote Similarity	NPD8486	Clinical (unspecified phase)
0.6556	Remote Similarity	NPD6503	Clinical (unspecified phase)
0.6549	Remote Similarity	NPD3280	Approved
0.6548	Remote Similarity	NPD7538	Clinical (unspecified phase)
0.6548	Remote Similarity	NPD4897	Phase 2
0.6546	Remote Similarity	NPD6529	Discontinued
0.6546	Remote Similarity	NPD4506	Discontinued
0.6545	Remote Similarity	NPD2121	Clinical (unspecified phase)
0.6535	Remote Similarity	NPD6568	Discontinued
0.6535	Remote Similarity	NPD2011	Clinical (unspecified phase)
0.653	Remote Similarity	NPD6460	Clinical (unspecified phase)
0.6527	Remote Similarity	NPD8435	Approved
0.6525	Remote Similarity	NPD8430	Approved
0.6525	Remote Similarity	NPD7994	Phase 2
0.6524	Remote Similarity	NPD5751	Clinical (unspecified phase)
0.6523	Remote Similarity	NPD7556	Discontinued
0.6523	Remote Similarity	NPD5506	Approved
0.6523	Remote Similarity	NPD5507	Approved
0.6522	Remote Similarity	NPD2433	Clinical (unspecified phase)
0.6519	Remote Similarity	NPD6475	Phase 2
0.6519	Remote Similarity	NPD6745	Discontinued
0.6515	Remote Similarity	NPD4958	Clinical (unspecified phase)
0.6515	Remote Similarity	NPD4551	Phase 2
0.6512	Remote Similarity	NPD6247	Clinical (unspecified phase)
0.6512	Remote Similarity	NPD7053	Clinical (unspecified phase)
0.6511	Remote Similarity	NPD7673	Phase 3
0.651	Remote Similarity	NPD6770	Approved
0.6508	Remote Similarity	NPD8421	Discontinued
0.6506	Remote Similarity	NPD8358	Approved
0.6502	Remote Similarity	NPD6964	Approved
0.6502	Remote Similarity	NPD6963	Approved

Structure

NPC473833 OpenBabel07101718312D 58 63 0 0 1 0 0 0 0 0999 V2000 3.3692 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1920 -0.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8114 -0.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1699 -2.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9498 2.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 3.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4227 1.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 -1.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 1.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9233 1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2828 1.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4328 1.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0389 0.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7932 1.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 0.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4687 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3693 -0.4674 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0673 -1.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9498 -1.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1699 2.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4510 4.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0885 0.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9996 0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1699 0.6754 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3693 0.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3900 1.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0777 -0.3351 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1699 -0.2251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3900 0.6754 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1995 -1.1428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3704 0.0733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0885 -0.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6747 1.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7665 -0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3900 0.6754 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7450 -0.9951 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3900 -0.2251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3900 -0.6754 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8445 0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1346 -2.2888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7297 -2.0263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3900 2.4765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5183 4.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3900 2.0263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6911 -1.5232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9530 1.9493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4033 -1.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0349 -1.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8403 0.7968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1995 1.1428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8966 -0.6289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8218 0.1722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9498 -0.6754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1699 1.1257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6396 3.6654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6747 -1.0929 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 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 8 37 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 23 1 0 0 0 0 12 24 2 0 0 0 0 13 40 2 0 0 0 0 14 50 1 0 0 0 0 15 36 1 0 0 0 0 15 51 1 0 0 0 0 16 38 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 33 1 0 0 0 0 19 41 2 0 0 0 0 19 53 1 0 0 0 0 20 42 2 0 0 0 0 20 54 1 0 0 0 0 21 43 2 0 0 0 0 21 55 1 0 0 0 0 22 44 2 0 0 0 0 22 56 1 0 0 0 0 23 26 2 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 25 36 1 1 0 0 0 26 40 1 0 0 0 0 27 30 1 0 0 0 0 27 45 2 0 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 28 53 1 1 0 0 0 29 39 1 1 0 0 0 29 54 1 0 0 0 0 30 38 1 6 0 0 0 30 55 1 0 0 0 0 31 37 1 6 0 0 0 31 57 1 0 0 0 0 32 38 1 1 0 0 0 32 56 1 0 0 0 0 33 46 2 0 0 0 0 33 57 1 0 0 0 0 34 47 2 0 0 0 0 34 51 1 0 0 0 0 35 48 2 0 0 0 0 35 52 1 0 0 0 0 36 7 1 6 0 0 0 36 58 1 0 0 0 0 37 39 1 1 0 0 0 37 49 1 0 0 0 0 38 39 1 6 0 0 0 39 58 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	44583777
ChEMBL	CHEMBL453026
ZINC

Physicochemical Properties

Molecular Weight:	813.25
ALogP:	-2.0279
MLogP:	3.66
XLogP:	1.721
# Rotatable Bonds:	21
Polar Surface Area:	256.66
# H-Bond Aceptor:	18
# H-Bond Donor:	1
# Rings:	6
# Heavy Atoms:	58

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