NPASS Natural Product

Natural Product: NPC471979

Natural Product ID:	NPC471979
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C46H49NO22
Standard InCHIKey:	RZVUCQZHOKQLFV-HBTQTPQTSA-N
Standard InCHI:	InChI=1S/C46H49NO22/c1-22(48)60-21-45-36(64-25(4)51)32(62-23(2)49)31-34(63-24(3)50)46(45)44(8,57)35(33(37(45)65-26(5)52)66-38(53)27-12-16-58-18-27)67-41(56)42(6,68-39(54)28-13-17-59-19-28)14-11-30-29(10-9-15-47-30)40(55)61-20-43(31,7)69-46/h9-10,12-13,15-19,31-37,57H,11,14,20-21H2,1-8H3/t31-,32-,33+,34-,35+,36-,37+,42+,43+,44+,45-,46+/m1/s1
Canonical SMILES:	CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)c3cocc3)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CC[C@](C(=O)O3)(C)OC(=O)c1cocc1)(C)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
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota				PMID[24963543]

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
NPT927	Cell Line	PBMC	Homo sapiens	IC50	=	26410	nM	Open TG-GATES in vivo data: Pathology
NPT927	Cell Line	PBMC	Homo sapiens	IC50	=	4950	nM	17261619

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 NPC471979 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	365
0.1-0.2	1547
0.2-0.3	4311
0.3-0.4	8188
0.4-0.5	7414
0.5-0.6	7851
0.6-0.7	1014
0.7-0.8	100
0.8-0.85	62
0.85-0.9	21
0.9-0.95	15
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9785	High Similarity	NPC471978
0.944	High Similarity	NPC10904
0.9404	High Similarity	NPC13603
0.9367	High Similarity	NPC473833
0.9362	High Similarity	NPC85879
0.9362	High Similarity	NPC53255
0.9319	High Similarity	NPC471015
0.928	High Similarity	NPC475301
0.928	High Similarity	NPC326930
0.9267	High Similarity	NPC471013
0.9267	High Similarity	NPC180668
0.9267	High Similarity	NPC148896
0.9208	High Similarity	NPC328928
0.9064	High Similarity	NPC475533
0.9025	High Similarity	NPC324619
0.9025	High Similarity	NPC475315
0.8692	High Similarity	NPC253482
0.8675	High Similarity	NPC319880
0.8675	High Similarity	NPC244839
0.8675	High Similarity	NPC320324
0.8664	High Similarity	NPC146824
0.8661	High Similarity	NPC475648
0.8644	High Similarity	NPC38959
0.8644	High Similarity	NPC327904
0.8638	High Similarity	NPC237702
0.8632	High Similarity	NPC292416
0.8632	High Similarity	NPC473689
0.8627	High Similarity	NPC475362
0.8602	High Similarity	NPC35208
0.8602	High Similarity	NPC475406
0.8534	High Similarity	NPC57797
0.8534	High Similarity	NPC250807
0.8523	High Similarity	NPC475426
0.8504	High Similarity	NPC122968
0.8504	High Similarity	NPC477787
0.8504	High Similarity	NPC328186
0.8504	High Similarity	NPC228377
0.8498	Intermediate Similarity	NPC473850
0.8475	Intermediate Similarity	NPC316841
0.8455	Intermediate Similarity	NPC76565
0.8426	Intermediate Similarity	NPC475631
0.8426	Intermediate Similarity	NPC476110
0.8426	Intermediate Similarity	NPC87152
0.8426	Intermediate Similarity	NPC475600
0.8426	Intermediate Similarity	NPC475601
0.8419	Intermediate Similarity	NPC475137
0.8419	Intermediate Similarity	NPC475498
0.8397	Intermediate Similarity	NPC475596
0.8397	Intermediate Similarity	NPC475303
0.839	Intermediate Similarity	NPC471190
0.839	Intermediate Similarity	NPC470486
0.839	Intermediate Similarity	NPC475644
0.839	Intermediate Similarity	NPC471977
0.8368	Intermediate Similarity	NPC327769
0.8361	Intermediate Similarity	NPC30456
0.8361	Intermediate Similarity	NPC469748
0.8333	Intermediate Similarity	NPC477788
0.8319	Intermediate Similarity	NPC96801
0.8319	Intermediate Similarity	NPC150698
0.8305	Intermediate Similarity	NPC473506
0.8305	Intermediate Similarity	NPC148860
0.8276	Intermediate Similarity	NPC471016
0.8263	Intermediate Similarity	NPC328154
0.8233	Intermediate Similarity	NPC470306
0.8213	Intermediate Similarity	NPC477912
0.8205	Intermediate Similarity	NPC301368
0.8205	Intermediate Similarity	NPC84815
0.8197	Intermediate Similarity	NPC471014
0.8197	Intermediate Similarity	NPC475408
0.8186	Intermediate Similarity	NPC477902
0.8178	Intermediate Similarity	NPC127720
0.8178	Intermediate Similarity	NPC127026
0.8143	Intermediate Similarity	NPC471980
0.814	Intermediate Similarity	NPC170751
0.8133	Intermediate Similarity	NPC471004
0.812	Intermediate Similarity	NPC6981
0.8117	Intermediate Similarity	NPC211920
0.8117	Intermediate Similarity	NPC124029
0.8085	Intermediate Similarity	NPC294579
0.8085	Intermediate Similarity	NPC144779
0.8085	Intermediate Similarity	NPC62367
0.8059	Intermediate Similarity	NPC477903
0.8051	Intermediate Similarity	NPC216428
0.8034	Intermediate Similarity	NPC319128
0.8034	Intermediate Similarity	NPC4421
0.8033	Intermediate Similarity	NPC477900
0.8033	Intermediate Similarity	NPC477899
0.8025	Intermediate Similarity	NPC477911
0.8017	Intermediate Similarity	NPC477906
0.8008	Intermediate Similarity	NPC212768
0.8008	Intermediate Similarity	NPC75600
0.8008	Intermediate Similarity	NPC473089
0.8008	Intermediate Similarity	NPC473115
0.8008	Intermediate Similarity	NPC158020
0.8008	Intermediate Similarity	NPC6576
0.8	Intermediate Similarity	NPC42678
0.8	Intermediate Similarity	NPC477907
0.8	Intermediate Similarity	NPC477909
0.8	Intermediate Similarity	NPC477910
0.7957	Intermediate Similarity	NPC264674
0.7957	Intermediate Similarity	NPC228331
0.795	Intermediate Similarity	NPC235364
0.7949	Intermediate Similarity	NPC472553
0.7901	Intermediate Similarity	NPC91125
0.7899	Intermediate Similarity	NPC472555
0.7884	Intermediate Similarity	NPC26881
0.7878	Intermediate Similarity	NPC238278
0.7866	Intermediate Similarity	NPC477901
0.7849	Intermediate Similarity	NPC107123
0.7837	Intermediate Similarity	NPC213143
0.7821	Intermediate Similarity	NPC472550
0.7821	Intermediate Similarity	NPC304179
0.7821	Intermediate Similarity	NPC48042
0.7815	Intermediate Similarity	NPC206343
0.7815	Intermediate Similarity	NPC477908
0.7737	Intermediate Similarity	NPC233727
0.7714	Intermediate Similarity	NPC311196
0.7714	Intermediate Similarity	NPC134384
0.7702	Intermediate Similarity	NPC63041
0.7673	Intermediate Similarity	NPC285411
0.7673	Intermediate Similarity	NPC14116
0.7549	Intermediate Similarity	NPC119134
0.75	Intermediate Similarity	NPC478045
0.75	Intermediate Similarity	NPC476467
0.749	Intermediate Similarity	NPC187494
0.7479	Intermediate Similarity	NPC30570
0.7449	Intermediate Similarity	NPC162812
0.7448	Intermediate Similarity	NPC472752
0.7427	Intermediate Similarity	NPC323551
0.7427	Intermediate Similarity	NPC292517
0.7427	Intermediate Similarity	NPC280473
0.7426	Intermediate Similarity	NPC289086
0.7422	Intermediate Similarity	NPC188400
0.7413	Intermediate Similarity	NPC134637
0.7398	Intermediate Similarity	NPC253314
0.7397	Intermediate Similarity	NPC51008
0.7397	Intermediate Similarity	NPC41724
0.7347	Intermediate Similarity	NPC319556
0.7336	Intermediate Similarity	NPC193361
0.7336	Intermediate Similarity	NPC62844
0.7321	Intermediate Similarity	NPC191489
0.7318	Intermediate Similarity	NPC183537
0.7314	Intermediate Similarity	NPC470189
0.7314	Intermediate Similarity	NPC40919
0.7287	Intermediate Similarity	NPC15406
0.7276	Intermediate Similarity	NPC88923
0.7276	Intermediate Similarity	NPC100734
0.7276	Intermediate Similarity	NPC315634
0.7265	Intermediate Similarity	NPC207531
0.7261	Intermediate Similarity	NPC470190
0.7259	Intermediate Similarity	NPC124313
0.7259	Intermediate Similarity	NPC476090
0.7254	Intermediate Similarity	NPC165837
0.7252	Intermediate Similarity	NPC77878
0.7226	Intermediate Similarity	NPC237901
0.7226	Intermediate Similarity	NPC195788
0.722	Intermediate Similarity	NPC475835
0.7218	Intermediate Similarity	NPC284685
0.7216	Intermediate Similarity	NPC90875
0.7198	Intermediate Similarity	NPC166722
0.7194	Intermediate Similarity	NPC24019
0.7185	Intermediate Similarity	NPC470279
0.7184	Intermediate Similarity	NPC260909
0.7181	Intermediate Similarity	NPC207283
0.7181	Intermediate Similarity	NPC84164
0.7171	Intermediate Similarity	NPC97746
0.716	Intermediate Similarity	NPC189903
0.716	Intermediate Similarity	NPC182907
0.7154	Intermediate Similarity	NPC146976
0.7143	Intermediate Similarity	NPC210296
0.7137	Intermediate Similarity	NPC233334
0.7122	Intermediate Similarity	NPC470042
0.7121	Intermediate Similarity	NPC302807
0.7121	Intermediate Similarity	NPC108342
0.7116	Intermediate Similarity	NPC258048
0.7114	Intermediate Similarity	NPC236668
0.7108	Intermediate Similarity	NPC298436
0.7104	Intermediate Similarity	NPC168922
0.7099	Intermediate Similarity	NPC58209
0.7098	Intermediate Similarity	NPC217176
0.709	Intermediate Similarity	NPC129897
0.708	Intermediate Similarity	NPC54066
0.7072	Intermediate Similarity	NPC1608
0.7068	Intermediate Similarity	NPC314270
0.7068	Intermediate Similarity	NPC473822
0.7061	Intermediate Similarity	NPC314222
0.7061	Intermediate Similarity	NPC196449
0.7043	Intermediate Similarity	NPC96584
0.7043	Intermediate Similarity	NPC22481
0.7043	Intermediate Similarity	NPC255800
0.7043	Intermediate Similarity	NPC70155
0.7031	Intermediate Similarity	NPC316065
0.7031	Intermediate Similarity	NPC289905
0.7026	Intermediate Similarity	NPC472436
0.7025	Intermediate Similarity	NPC317572
0.7024	Intermediate Similarity	NPC122463
0.7023	Intermediate Similarity	NPC75179
0.7016	Intermediate Similarity	NPC253675
0.7004	Intermediate Similarity	NPC329982
0.6992	Remote Similarity	NPC470020

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC471979 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	258
0.1-0.2	652
0.2-0.3	996
0.3-0.4	1890
0.4-0.5	2813
0.5-0.6	2019
0.6-0.7	500
0.7-0.8	33
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
0.78	Intermediate Similarity	NPD1483	Discontinued
0.75	Intermediate Similarity	NPD8468	Phase 2
0.7481	Intermediate Similarity	NPD6525	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD7069	Discontinued
0.7321	Intermediate Similarity	NPD7708	Approved
0.7276	Intermediate Similarity	NPD7803	Approved
0.724	Intermediate Similarity	NPD3925	Approved
0.7226	Intermediate Similarity	NPD8465	Approved
0.7226	Intermediate Similarity	NPD8467	Approved
0.7226	Intermediate Similarity	NPD8466	Approved
0.7218	Intermediate Similarity	NPD7955	Approved
0.7218	Intermediate Similarity	NPD7956	Approved
0.7194	Intermediate Similarity	NPD5801	Clinical (unspecified phase)
0.7184	Intermediate Similarity	NPD8460	Approved
0.7184	Intermediate Similarity	NPD8459	Approved
0.7176	Intermediate Similarity	NPD4373	Phase 2
0.7122	Intermediate Similarity	NPD8426	Approved
0.7122	Intermediate Similarity	NPD8425	Approved
0.7101	Intermediate Similarity	NPD8428	Approved
0.7101	Intermediate Similarity	NPD8429	Approved
0.7101	Intermediate Similarity	NPD8427	Approved
0.71	Intermediate Similarity	NPD7862	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD8404	Phase 2
0.7083	Intermediate Similarity	NPD5482	Discontinued
0.708	Intermediate Similarity	NPD8479	Phase 2
0.7059	Intermediate Similarity	NPD4952	Phase 3
0.7054	Intermediate Similarity	NPD6477	Clinical (unspecified phase)
0.7038	Intermediate Similarity	NPD7885	Phase 2
0.7038	Intermediate Similarity	NPD7886	Phase 2
0.7031	Intermediate Similarity	NPD6962	Phase 2
0.7028	Intermediate Similarity	NPD4989	Phase 2
0.7011	Intermediate Similarity	NPD6790	Phase 1
0.7011	Intermediate Similarity	NPD7417	Discontinued
0.6996	Remote Similarity	NPD5483	Clinical (unspecified phase)
0.6975	Remote Similarity	NPD5975	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD5922	Phase 3
0.6941	Remote Similarity	NPD5640	Discontinued
0.6937	Remote Similarity	NPD6531	Approved
0.6937	Remote Similarity	NPD6530	Approved
0.6935	Remote Similarity	NPD5866	Approved
0.6926	Remote Similarity	NPD5022	Discontinued
0.6926	Remote Similarity	NPD2831	Approved
0.6926	Remote Similarity	NPD8052	Clinical (unspecified phase)
0.6908	Remote Similarity	NPD7571	Clinical (unspecified phase)
0.6892	Remote Similarity	NPD3326	Clinical (unspecified phase)
0.6884	Remote Similarity	NPD8363	Approved
0.6884	Remote Similarity	NPD8364	Approved
0.6857	Remote Similarity	NPD7396	Approved
0.6853	Remote Similarity	NPD8304	Clinical (unspecified phase)
0.6851	Remote Similarity	NPD8489	Phase 1
0.6851	Remote Similarity	NPD4889	Approved
0.6844	Remote Similarity	NPD2921	Clinical (unspecified phase)
0.6836	Remote Similarity	NPD5450	Discontinued
0.6835	Remote Similarity	NPD8365	Clinical (unspecified phase)
0.6831	Remote Similarity	NPD4396	Clinical (unspecified phase)
0.6828	Remote Similarity	NPD8101	Phase 3
0.6801	Remote Similarity	NPD8091	Phase 3
0.6794	Remote Similarity	NPD3006	Discontinued
0.6794	Remote Similarity	NPD5891	Approved
0.6792	Remote Similarity	NPD6716	Phase 1
0.6789	Remote Similarity	NPD3946	Clinical (unspecified phase)
0.6787	Remote Similarity	NPD6262	Clinical (unspecified phase)
0.6783	Remote Similarity	NPD6553	Clinical (unspecified phase)
0.6779	Remote Similarity	NPD5488	Discontinued
0.6773	Remote Similarity	NPD3794	Approved
0.6773	Remote Similarity	NPD3795	Approved
0.6768	Remote Similarity	NPD5805	Approved
0.6756	Remote Similarity	NPD7807	Clinical (unspecified phase)
0.675	Remote Similarity	NPD3921	Approved
0.675	Remote Similarity	NPD3924	Approved
0.675	Remote Similarity	NPD3923	Approved
0.675	Remote Similarity	NPD3922	Approved
0.6742	Remote Similarity	NPD6825	Phase 1
0.6738	Remote Similarity	NPD3217	Phase 2
0.6732	Remote Similarity	NPD7395	Discontinued
0.6727	Remote Similarity	NPD7925	Phase 2
0.6727	Remote Similarity	NPD7924	Phase 2
0.6722	Remote Similarity	NPD6361	Phase 2
0.6721	Remote Similarity	NPD6874	Approved
0.6718	Remote Similarity	NPD4328	Approved
0.6718	Remote Similarity	NPD7268	Clinical (unspecified phase)
0.6716	Remote Similarity	NPD8100	Phase 3
0.67	Remote Similarity	NPD8279	Clinical (unspecified phase)
0.6693	Remote Similarity	NPD7927	Clinical (unspecified phase)
0.6693	Remote Similarity	NPD7703	Clinical (unspecified phase)
0.6691	Remote Similarity	NPD6228	Discontinued
0.6691	Remote Similarity	NPD6276	Discontinued
0.668	Remote Similarity	NPD7426	Phase 1
0.668	Remote Similarity	NPD3263	Phase 3
0.668	Remote Similarity	NPD4667	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7589	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4369	Phase 2
0.6654	Remote Similarity	NPD6494	Phase 2
0.6654	Remote Similarity	NPD7558	Phase 2
0.6653	Remote Similarity	NPD6257	Clinical (unspecified phase)
0.6653	Remote Similarity	NPD6987	Phase 1
0.6641	Remote Similarity	NPD6974	Phase 3
0.664	Remote Similarity	NPD5721	Clinical (unspecified phase)
0.6627	Remote Similarity	NPD8325	Phase 3
0.6627	Remote Similarity	NPD8326	Phase 3
0.6627	Remote Similarity	NPD8327	Clinical (unspecified phase)
0.6618	Remote Similarity	NPD7169	Suspended
0.6614	Remote Similarity	NPD5417	Clinical (unspecified phase)
0.6613	Remote Similarity	NPD5513	Phase 2
0.6607	Remote Similarity	NPD7393	Clinical (unspecified phase)
0.6605	Remote Similarity	NPD8102	Discontinued
0.6604	Remote Similarity	NPD7853	Phase 2
0.6602	Remote Similarity	NPD4429	Discontinued
0.6602	Remote Similarity	NPD3354	Phase 2
0.6602	Remote Similarity	NPD5632	Approved
0.6602	Remote Similarity	NPD1926	Approved
0.6601	Remote Similarity	NPD3816	Phase 1
0.6601	Remote Similarity	NPD3815	Phase 1
0.66	Remote Similarity	NPD5429	Discontinued
0.6598	Remote Similarity	NPD5512	Phase 3
0.6593	Remote Similarity	NPD7859	Phase 2
0.6589	Remote Similarity	NPD6298	Discontinued
0.6589	Remote Similarity	NPD5147	Discontinued
0.6574	Remote Similarity	NPD2510	Approved
0.6574	Remote Similarity	NPD7467	Discontinued
0.6574	Remote Similarity	NPD2509	Approved
0.6571	Remote Similarity	NPD7673	Phase 3
0.6569	Remote Similarity	NPD5532	Phase 2
0.6569	Remote Similarity	NPD4926	Clinical (unspecified phase)
0.6566	Remote Similarity	NPD6964	Approved
0.6566	Remote Similarity	NPD6963	Approved
0.6564	Remote Similarity	NPD8356	Approved
0.6561	Remote Similarity	NPD5416	Discontinued
0.6561	Remote Similarity	NPD6567	Clinical (unspecified phase)
0.656	Remote Similarity	NPD6732	Clinical (unspecified phase)
0.6558	Remote Similarity	NPD8461	Discontinued
0.6557	Remote Similarity	NPD6503	Clinical (unspecified phase)
0.6556	Remote Similarity	NPD7967	Discontinued
0.6553	Remote Similarity	NPD7031	Phase 1
0.6551	Remote Similarity	NPD7416	Clinical (unspecified phase)
0.655	Remote Similarity	NPD7180	Phase 3
0.6549	Remote Similarity	NPD5293	Phase 2
0.6544	Remote Similarity	NPD8350	Clinical (unspecified phase)
0.6543	Remote Similarity	NPD3322	Phase 1
0.6543	Remote Similarity	NPD6569	Phase 2
0.6538	Remote Similarity	NPD7547	Clinical (unspecified phase)
0.653	Remote Similarity	NPD7025	Clinical (unspecified phase)
0.6527	Remote Similarity	NPD3259	Approved
0.6525	Remote Similarity	NPD7907	Approved
0.6525	Remote Similarity	NPD4923	Phase 1
0.652	Remote Similarity	NPD3947	Discontinued
0.6511	Remote Similarity	NPD5867	Clinical (unspecified phase)
0.6509	Remote Similarity	NPD8370	Discontinued
0.6509	Remote Similarity	NPD8463	Approved
0.6507	Remote Similarity	NPD8358	Approved
0.6498	Remote Similarity	NPD7690	Clinical (unspecified phase)
0.6496	Remote Similarity	NPD4417	Approved
0.6491	Remote Similarity	NPD7796	Approved
0.6491	Remote Similarity	NPD7797	Approved
0.6486	Remote Similarity	NPD8442	Discontinued
0.6486	Remote Similarity	NPD6242	Discontinued
0.6486	Remote Similarity	NPD3280	Approved
0.6484	Remote Similarity	NPD7538	Clinical (unspecified phase)
0.6481	Remote Similarity	NPD7022	Phase 2
0.6481	Remote Similarity	NPD6627	Discontinued
0.6479	Remote Similarity	NPD7689	Approved
0.6477	Remote Similarity	NPD8310	Clinical (unspecified phase)
0.6477	Remote Similarity	NPD5479	Discontinued
0.6473	Remote Similarity	NPD6198	Phase 1
0.6473	Remote Similarity	NPD5857	Phase 3
0.6468	Remote Similarity	NPD8017	Clinical (unspecified phase)
0.6468	Remote Similarity	NPD8016	Phase 3
0.6466	Remote Similarity	NPD6741	Clinical (unspecified phase)
0.6464	Remote Similarity	NPD4086	Phase 1
0.6464	Remote Similarity	NPD8430	Approved
0.6458	Remote Similarity	NPD6495	Clinical (unspecified phase)
0.6457	Remote Similarity	NPD5726	Clinical (unspecified phase)
0.6455	Remote Similarity	NPD8421	Discontinued
0.6453	Remote Similarity	NPD8067	Phase 3
0.6452	Remote Similarity	NPD6661	Clinical (unspecified phase)
0.6448	Remote Similarity	NPD6770	Approved
0.6448	Remote Similarity	NPD3258	Approved
0.6448	Remote Similarity	NPD3763	Approved
0.6447	Remote Similarity	NPD8357	Approved
0.6437	Remote Similarity	NPD6824	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD3507	Phase 2
0.6423	Remote Similarity	NPD4418	Discontinued
0.642	Remote Similarity	NPD4897	Phase 2
0.6417	Remote Similarity	NPD4506	Discontinued
0.6415	Remote Similarity	NPD4898	Clinical (unspecified phase)
0.6411	Remote Similarity	NPD53	Approved
0.6411	Remote Similarity	NPD7777	Approved
0.6411	Remote Similarity	NPD7778	Approved
0.641	Remote Similarity	NPD8359	Phase 2
0.6409	Remote Similarity	NPD2011	Clinical (unspecified phase)
0.6409	Remote Similarity	NPD6745	Discontinued
0.6409	Remote Similarity	NPD7878	Phase 2
0.6409	Remote Similarity	NPD6568	Discontinued
0.6405	Remote Similarity	NPD4375	Approved
0.6402	Remote Similarity	NPD7826	Clinical (unspecified phase)
0.6402	Remote Similarity	NPD7994	Phase 2
0.6399	Remote Similarity	NPD7053	Clinical (unspecified phase)
0.6398	Remote Similarity	NPD5506	Approved
0.6398	Remote Similarity	NPD7556	Discontinued
0.6398	Remote Similarity	NPD5507	Approved

Structure

NPC471979 OpenBabel07101719192D 69 75 0 0 1 0 0 0 0 0999 V2000 0.9753 -2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1972 1.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8301 2.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 -0.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9332 -1.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1981 3.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9821 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4005 1.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4176 2.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1224 1.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 2.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0347 4.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7841 4.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1979 3.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1224 3.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9843 4.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5620 4.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8201 2.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 5.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0967 0.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4952 -1.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1799 -1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3774 2.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1386 2.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8112 0.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -1.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9332 3.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0087 4.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5319 1.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2367 2.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3293 0.5964 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4769 0.9442 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2518 1.1236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2486 0.6343 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4110 1.6090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2514 0.5307 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2518 0.1528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0925 2.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9279 4.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6090 1.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8988 2.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3874 2.9430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5854 0.0771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5703 1.1236 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4110 -0.3326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5703 0.1528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5319 3.0191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2641 -0.4784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4580 4.3041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5680 3.1828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5947 0.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2518 -1.7887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2518 3.0652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6578 5.1753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5777 1.3476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5389 3.3776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0849 1.9643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4696 3.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2499 5.7871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6998 -1.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4562 0.8407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5172 1.9141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 1.5050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0349 1.1040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -0.3326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 1.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2582 2.1793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1173 3.5831 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 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 8 44 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 12 16 2 0 0 0 0 12 27 1 0 0 0 0 13 17 2 0 0 0 0 13 28 1 0 0 0 0 14 42 1 0 0 0 0 15 47 2 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 18 27 2 0 0 0 0 18 58 1 0 0 0 0 19 28 2 0 0 0 0 19 59 1 0 0 0 0 20 43 1 0 0 0 0 20 61 1 0 0 0 0 21 45 1 0 0 0 0 21 60 1 0 0 0 0 22 48 2 0 0 0 0 22 60 1 0 0 0 0 23 49 2 0 0 0 0 23 62 1 0 0 0 0 24 50 2 0 0 0 0 24 63 1 0 0 0 0 25 51 2 0 0 0 0 25 64 1 0 0 0 0 26 52 2 0 0 0 0 26 65 1 0 0 0 0 27 38 1 0 0 0 0 28 39 1 0 0 0 0 29 30 2 0 0 0 0 29 40 1 0 0 0 0 30 47 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 31 43 1 1 0 0 0 32 36 1 0 0 0 0 32 62 1 6 0 0 0 33 35 1 0 0 0 0 33 37 1 0 0 0 0 33 66 1 1 0 0 0 34 46 1 6 0 0 0 34 63 1 0 0 0 0 35 44 1 6 0 0 0 35 67 1 0 0 0 0 36 45 1 6 0 0 0 36 64 1 0 0 0 0 37 45 1 1 0 0 0 37 65 1 0 0 0 0 38 53 2 0 0 0 0 38 66 1 0 0 0 0 39 54 2 0 0 0 0 39 68 1 0 0 0 0 40 55 2 0 0 0 0 40 61 1 0 0 0 0 41 42 1 0 0 0 0 41 56 2 0 0 0 0 41 67 1 0 0 0 0 42 6 1 6 0 0 0 42 68 1 0 0 0 0 43 7 1 1 0 0 0 43 69 1 0 0 0 0 44 46 1 6 0 0 0 44 57 1 0 0 0 0 45 46 1 1 0 0 0 46 69 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3314703
ZINC

Physicochemical Properties

Molecular Weight:	967.27
ALogP:	-1.958
MLogP:	3.99
XLogP:	2.409
# Rotatable Bonds:	26
Polar Surface Area:	305.33
# H-Bond Aceptor:	21
# H-Bond Donor:	1
# Rings:	7
# Heavy Atoms:	69

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Structure MOL file
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