NPASS Natural Product

Natural Product: NPC475601

Natural Product ID:	NPC475601
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C36H43NO18
Standard InCHIKey:	CBYCPANLHVYVDK-HGTSFGFTSA-N
Standard InCHI:	InChI=1S/C36H43NO18/c1-16(38)48-15-35-27(52-19(4)41)24(43)23-26(51-18(3)40)36(35)34(8,47)28(25(50-17(2)39)29(35)53-20(5)42)54-31(45)32(6,46)11-9-21-10-12-37-13-22(21)30(44)49-14-33(23,7)55-36/h10,12-13,23,25-29,46-47H,9,11,14-15H2,1-8H3/t23-,25+,26-,27-,28+,29+,32?,33+,34+,35-,36+/m1/s1
Canonical SMILES:	CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@@]([C@H](C(=O)[C@H]1OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cnccc1CCC(C(=O)O3)(C)O)(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[11374948]

Biological Activity

Activity Type	# Activity
Others	6

Activity Type	# Activity
Cell Line	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT927	Cell Line	PBMC	Homo sapiens	Inhibition	=	10	%	10.6019/CHEMBL1201861
NPT927	Cell Line	PBMC	Homo sapiens	Inhibition	=	18	%	10.6019/CHEMBL1201861
NPT927	Cell Line	PBMC	Homo sapiens	Inhibition	=	64	%	10.6019/CHEMBL1201861
NPT927	Cell Line	PBMC	Homo sapiens	Inhibition	=	77	%	17609121
NPT927	Cell Line	PBMC	Homo sapiens	Inhibition	=	47	%	17609121
NPT927	Cell Line	PBMC	Homo sapiens	Inhibition	=	62	%	17609121

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 NPC475601 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	265
0.1-0.2	1141
0.2-0.3	2608
0.3-0.4	7189
0.4-0.5	10302
0.5-0.6	8037
0.6-0.7	1102
0.7-0.8	104
0.8-0.85	16
0.85-0.9	40
0.9-0.95	77
0.95-1	8

Similarity Score	Similarity Level	Natural Product ID
0.9756	High Similarity	NPC96801
0.9756	High Similarity	NPC150698
0.971	High Similarity	NPC35208
0.9709	High Similarity	NPC469748
0.9608	High Similarity	NPC328154
0.9552	High Similarity	NPC471016
0.9526	High Similarity	NPC253482
0.9502	High Similarity	NPC470306
0.9455	High Similarity	NPC475408
0.9455	High Similarity	NPC471014
0.942	High Similarity	NPC124029
0.942	High Similarity	NPC211920
0.9393	High Similarity	NPC475648
0.9363	High Similarity	NPC301368
0.9363	High Similarity	NPC84815
0.9336	High Similarity	NPC475426
0.9327	High Similarity	NPC146824
0.9324	High Similarity	NPC477902
0.9282	High Similarity	NPC475362
0.9275	High Similarity	NPC250807
0.9275	High Similarity	NPC76565
0.9275	High Similarity	NPC57797
0.9272	High Similarity	NPC477912
0.9265	High Similarity	NPC6981
0.9261	High Similarity	NPC228331
0.9261	High Similarity	NPC319128
0.9242	High Similarity	NPC319880
0.9242	High Similarity	NPC320324
0.9242	High Similarity	NPC244839
0.9231	High Similarity	NPC475137
0.9231	High Similarity	NPC473850
0.9231	High Similarity	NPC475498
0.9227	High Similarity	NPC127720
0.9227	High Similarity	NPC127026
0.922	High Similarity	NPC62367
0.922	High Similarity	NPC294579
0.922	High Similarity	NPC144779
0.9198	High Similarity	NPC237702
0.9198	High Similarity	NPC238278
0.9194	High Similarity	NPC292416
0.9194	High Similarity	NPC473689
0.9194	High Similarity	NPC477906
0.9187	High Similarity	NPC148860
0.9183	High Similarity	NPC471980
0.9175	High Similarity	NPC216428
0.9167	High Similarity	NPC264674
0.9167	High Similarity	NPC4421
0.9163	High Similarity	NPC472553
0.9143	High Similarity	NPC475600
0.9143	High Similarity	NPC477787
0.9143	High Similarity	NPC475631
0.9143	High Similarity	NPC328186
0.9143	High Similarity	NPC228377
0.9143	High Similarity	NPC476110
0.9143	High Similarity	NPC122968
0.9143	High Similarity	NPC87152
0.9122	High Similarity	NPC42678
0.9122	High Similarity	NPC477910
0.9122	High Similarity	NPC477909
0.9122	High Similarity	NPC477907
0.9112	High Similarity	NPC327904
0.9112	High Similarity	NPC38959
0.91	High Similarity	NPC470486
0.91	High Similarity	NPC471977
0.91	High Similarity	NPC471190
0.91	High Similarity	NPC475644
0.9087	High Similarity	NPC477903
0.9065	High Similarity	NPC475406
0.9061	High Similarity	NPC213143
0.9048	High Similarity	NPC26881
0.9034	High Similarity	NPC75600
0.9034	High Similarity	NPC212768
0.9034	High Similarity	NPC158020
0.9034	High Similarity	NPC6576
0.9034	High Similarity	NPC473115
0.9034	High Similarity	NPC473089
0.9015	High Similarity	NPC304179
0.9015	High Similarity	NPC48042
0.9015	High Similarity	NPC472550
0.9014	High Similarity	NPC475596
0.9014	High Similarity	NPC475303
0.9014	High Similarity	NPC316841
0.9009	High Similarity	NPC134384
0.9009	High Similarity	NPC311196
0.9005	High Similarity	NPC473506
0.8972	High Similarity	NPC30456
0.8962	High Similarity	NPC14116
0.8962	High Similarity	NPC285411
0.8957	High Similarity	NPC477900
0.8957	High Similarity	NPC477899
0.8957	High Similarity	NPC233727
0.8952	High Similarity	NPC477911
0.8952	High Similarity	NPC477788
0.8952	High Similarity	NPC235364
0.8914	High Similarity	NPC475315
0.8914	High Similarity	NPC324619
0.89	High Similarity	NPC472555
0.8889	High Similarity	NPC327769
0.8889	High Similarity	NPC170751
0.8879	High Similarity	NPC91125
0.8873	High Similarity	NPC63041
0.8869	High Similarity	NPC475533
0.8857	High Similarity	NPC477901
0.8855	High Similarity	NPC473833
0.8829	High Similarity	NPC472752
0.8804	High Similarity	NPC477908
0.8804	High Similarity	NPC206343
0.88	High Similarity	NPC471015
0.8762	High Similarity	NPC187494
0.8678	High Similarity	NPC326930
0.8678	High Similarity	NPC85879
0.8678	High Similarity	NPC53255
0.8678	High Similarity	NPC475301
0.8654	High Similarity	NPC40919
0.8654	High Similarity	NPC470189
0.864	High Similarity	NPC13603
0.8599	High Similarity	NPC470190
0.8578	High Similarity	NPC30570
0.8578	High Similarity	NPC193361
0.8578	High Similarity	NPC62844
0.8571	High Similarity	NPC180668
0.8571	High Similarity	NPC148896
0.8571	High Similarity	NPC471013
0.8534	High Similarity	NPC471978
0.8524	High Similarity	NPC476467
0.8498	Intermediate Similarity	NPC319556
0.8455	Intermediate Similarity	NPC328928
0.8436	Intermediate Similarity	NPC292517
0.8426	Intermediate Similarity	NPC471979
0.8421	Intermediate Similarity	NPC10904
0.8404	Intermediate Similarity	NPC207531
0.8364	Intermediate Similarity	NPC162812
0.8349	Intermediate Similarity	NPC280473
0.8349	Intermediate Similarity	NPC323551
0.831	Intermediate Similarity	NPC51008
0.831	Intermediate Similarity	NPC41724
0.819	Intermediate Similarity	NPC289086
0.8113	Intermediate Similarity	NPC475835
0.8086	Intermediate Similarity	NPC470279
0.8056	Intermediate Similarity	NPC165837
0.8045	Intermediate Similarity	NPC253314
0.7885	Intermediate Similarity	NPC103230
0.7854	Intermediate Similarity	NPC476090
0.7807	Intermediate Similarity	NPC471004
0.7731	Intermediate Similarity	NPC309498
0.7653	Intermediate Similarity	NPC324245
0.7653	Intermediate Similarity	NPC320748
0.7628	Intermediate Similarity	NPC328559
0.7628	Intermediate Similarity	NPC155792
0.7628	Intermediate Similarity	NPC32451
0.7581	Intermediate Similarity	NPC79223
0.7523	Intermediate Similarity	NPC111732
0.7523	Intermediate Similarity	NPC329024
0.7521	Intermediate Similarity	NPC107123
0.7477	Intermediate Similarity	NPC109922
0.7455	Intermediate Similarity	NPC156044
0.744	Intermediate Similarity	NPC471997
0.7426	Intermediate Similarity	NPC37473
0.7407	Intermediate Similarity	NPC317672
0.7407	Intermediate Similarity	NPC59033
0.7391	Intermediate Similarity	NPC235885
0.7391	Intermediate Similarity	NPC141428
0.7371	Intermediate Similarity	NPC324251
0.7371	Intermediate Similarity	NPC275170
0.7371	Intermediate Similarity	NPC206211
0.7371	Intermediate Similarity	NPC473400
0.7371	Intermediate Similarity	NPC471629
0.7371	Intermediate Similarity	NPC306001
0.7364	Intermediate Similarity	NPC25442
0.7364	Intermediate Similarity	NPC12944
0.7358	Intermediate Similarity	NPC44354
0.7357	Intermediate Similarity	NPC141385
0.7355	Intermediate Similarity	NPC476516
0.7336	Intermediate Similarity	NPC33372
0.7336	Intermediate Similarity	NPC67246
0.7328	Intermediate Similarity	NPC57690
0.7327	Intermediate Similarity	NPC473490
0.7306	Intermediate Similarity	NPC136573
0.7306	Intermediate Similarity	NPC176371
0.729	Intermediate Similarity	NPC475336
0.729	Intermediate Similarity	NPC317882
0.729	Intermediate Similarity	NPC471754
0.729	Intermediate Similarity	NPC453583
0.729	Intermediate Similarity	NPC473300
0.7281	Intermediate Similarity	NPC471606
0.7281	Intermediate Similarity	NPC208553
0.7281	Intermediate Similarity	NPC181964
0.7273	Intermediate Similarity	NPC317010
0.7269	Intermediate Similarity	NPC135950
0.7248	Intermediate Similarity	NPC473558
0.7235	Intermediate Similarity	NPC242662
0.7235	Intermediate Similarity	NPC215892
0.7235	Intermediate Similarity	NPC321072
0.7235	Intermediate Similarity	NPC191193
0.7227	Intermediate Similarity	NPC472391
0.7215	Intermediate Similarity	NPC90358
0.7215	Intermediate Similarity	NPC107828
0.7215	Intermediate Similarity	NPC103361
0.7213	Intermediate Similarity	NPC134637
0.721	Intermediate Similarity	NPC267926

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC475601 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	190
0.1-0.2	544
0.2-0.3	819
0.3-0.4	1546
0.4-0.5	3398
0.5-0.6	2196
0.6-0.7	443
0.7-0.8	24
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8052	Intermediate Similarity	NPD8468	Phase 2
0.791	Intermediate Similarity	NPD8304	Clinical (unspecified phase)
0.7523	Intermediate Similarity	NPD7396	Approved
0.7468	Intermediate Similarity	NPD1483	Discontinued
0.743	Intermediate Similarity	NPD5975	Clinical (unspecified phase)
0.7399	Intermediate Similarity	NPD7927	Clinical (unspecified phase)
0.7313	Intermediate Similarity	NPD8327	Clinical (unspecified phase)
0.7313	Intermediate Similarity	NPD8326	Phase 3
0.7313	Intermediate Similarity	NPD8325	Phase 3
0.7281	Intermediate Similarity	NPD8485	Approved
0.7257	Intermediate Similarity	NPD3794	Approved
0.7257	Intermediate Similarity	NPD3795	Approved
0.7214	Intermediate Similarity	NPD820	Phase 3
0.7182	Intermediate Similarity	NPD8486	Clinical (unspecified phase)
0.7163	Intermediate Similarity	NPD8435	Approved
0.7136	Intermediate Similarity	NPD8407	Phase 2
0.7095	Intermediate Similarity	NPD7886	Phase 2
0.7095	Intermediate Similarity	NPD7885	Phase 2
0.7083	Intermediate Similarity	NPD8361	Approved
0.7083	Intermediate Similarity	NPD8360	Approved
0.7073	Intermediate Similarity	NPD5088	Discontinued
0.7042	Intermediate Similarity	NPD5891	Approved
0.704	Intermediate Similarity	NPD5721	Clinical (unspecified phase)
0.7004	Intermediate Similarity	NPD6525	Clinical (unspecified phase)
0.7004	Intermediate Similarity	NPD6529	Discontinued
0.6995	Remote Similarity	NPD8368	Discontinued
0.699	Remote Similarity	NPD6635	Approved
0.6987	Remote Similarity	NPD7069	Discontinued
0.6986	Remote Similarity	NPD485	Clinical (unspecified phase)
0.6984	Remote Similarity	NPD7708	Approved
0.6978	Remote Similarity	NPD6987	Phase 1
0.6978	Remote Similarity	NPD3947	Discontinued
0.6947	Remote Similarity	NPD7010	Phase 3
0.6941	Remote Similarity	NPD7803	Approved
0.6937	Remote Similarity	NPD7778	Approved
0.6937	Remote Similarity	NPD53	Approved
0.6937	Remote Similarity	NPD7777	Approved
0.6926	Remote Similarity	NPD7707	Approved
0.6923	Remote Similarity	NPD3280	Approved
0.6912	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.691	Remote Similarity	NPD7878	Phase 2
0.6903	Remote Similarity	NPD2831	Approved
0.6897	Remote Similarity	NPD3393	Approved
0.6897	Remote Similarity	NPD3394	Approved
0.6897	Remote Similarity	NPD3389	Approved
0.6895	Remote Similarity	NPD2336	Approved
0.6886	Remote Similarity	NPD2510	Approved
0.6886	Remote Similarity	NPD2509	Approved
0.6881	Remote Similarity	NPD7234	Approved
0.6881	Remote Similarity	NPD7233	Approved
0.6872	Remote Similarity	NPD8409	Suspended
0.687	Remote Similarity	NPD4417	Approved
0.6867	Remote Similarity	NPD4989	Phase 2
0.6866	Remote Similarity	NPD9271	Approved
0.6856	Remote Similarity	NPD4506	Discontinued
0.6854	Remote Similarity	NPD5751	Clinical (unspecified phase)
0.6854	Remote Similarity	NPD6642	Approved
0.6854	Remote Similarity	NPD6641	Approved
0.6851	Remote Similarity	NPD8479	Phase 2
0.6833	Remote Similarity	NPD5801	Clinical (unspecified phase)
0.683	Remote Similarity	NPD6661	Clinical (unspecified phase)
0.6822	Remote Similarity	NPD4301	Approved
0.6818	Remote Similarity	NPD4373	Phase 2
0.6814	Remote Similarity	NPD6477	Clinical (unspecified phase)
0.6809	Remote Similarity	NPD6770	Approved
0.6807	Remote Similarity	NPD3925	Approved
0.6805	Remote Similarity	NPD8372	Clinical (unspecified phase)
0.6805	Remote Similarity	NPD6962	Phase 2
0.6795	Remote Similarity	NPD8404	Phase 2
0.6784	Remote Similarity	NPD2121	Clinical (unspecified phase)
0.6771	Remote Similarity	NPD2307	Discontinued
0.6767	Remote Similarity	NPD6657	Clinical (unspecified phase)
0.6767	Remote Similarity	NPD8462	Phase 1
0.6745	Remote Similarity	NPD7956	Approved
0.6745	Remote Similarity	NPD7955	Approved
0.6724	Remote Similarity	NPD5475	Discontinued
0.6711	Remote Similarity	NPD4987	Clinical (unspecified phase)
0.6694	Remote Similarity	NPD4952	Phase 3
0.6683	Remote Similarity	NPD9075	Approved
0.6683	Remote Similarity	NPD9074	Approved
0.6667	Remote Similarity	NPD6026	Approved
0.6653	Remote Similarity	NPD6790	Phase 1
0.6653	Remote Similarity	NPD3326	Clinical (unspecified phase)
0.6652	Remote Similarity	NPD4427	Phase 2
0.6652	Remote Similarity	NPD4901	Clinical (unspecified phase)
0.6651	Remote Similarity	NPD2511	Approved
0.6637	Remote Similarity	NPD4376	Phase 3
0.6628	Remote Similarity	NPD7862	Clinical (unspecified phase)
0.6624	Remote Similarity	NPD1926	Approved
0.6622	Remote Similarity	NPD8063	Discontinued
0.662	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6612	Remote Similarity	NPD4086	Phase 1
0.6609	Remote Similarity	NPD6262	Clinical (unspecified phase)
0.6607	Remote Similarity	NPD6361	Phase 2
0.6606	Remote Similarity	NPD6791	Phase 2
0.6602	Remote Similarity	NPD8373	Clinical (unspecified phase)
0.6588	Remote Similarity	NPD8370	Discontinued
0.6579	Remote Similarity	NPD8465	Approved
0.6579	Remote Similarity	NPD8467	Approved
0.6579	Remote Similarity	NPD8466	Approved
0.6576	Remote Similarity	NPD8091	Phase 3
0.657	Remote Similarity	NPD5640	Discontinued
0.6567	Remote Similarity	NPD107	Approved
0.6561	Remote Similarity	NPD8350	Clinical (unspecified phase)
0.6559	Remote Similarity	NPD3006	Discontinued
0.6553	Remote Similarity	NPD5866	Approved
0.6538	Remote Similarity	NPD4900	Clinical (unspecified phase)
0.6537	Remote Similarity	NPD5901	Discontinued
0.6537	Remote Similarity	NPD6323	Clinical (unspecified phase)
0.6532	Remote Similarity	NPD4948	Discontinued
0.6532	Remote Similarity	NPD6257	Clinical (unspecified phase)
0.652	Remote Similarity	NPD5003	Discontinued
0.6518	Remote Similarity	NPD7807	Clinical (unspecified phase)
0.6515	Remote Similarity	NPD8356	Approved
0.6511	Remote Similarity	NPD7470	Discontinued
0.6509	Remote Similarity	NPD6732	Clinical (unspecified phase)
0.6509	Remote Similarity	NPD4862	Clinical (unspecified phase)
0.6506	Remote Similarity	NPD6825	Phase 1
0.649	Remote Similarity	NPD5022	Discontinued
0.649	Remote Similarity	NPD8052	Clinical (unspecified phase)
0.6489	Remote Similarity	NPD6665	Discontinued
0.6481	Remote Similarity	NPD8460	Approved
0.6481	Remote Similarity	NPD8425	Approved
0.6481	Remote Similarity	NPD8459	Approved
0.6481	Remote Similarity	NPD8426	Approved
0.6476	Remote Similarity	NPD7061	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD5490	Discontinued
0.6471	Remote Similarity	NPD5482	Discontinued
0.6455	Remote Similarity	NPD8427	Approved
0.6455	Remote Similarity	NPD8429	Approved
0.6455	Remote Similarity	NPD8428	Approved
0.6454	Remote Similarity	NPD7417	Discontinued
0.6452	Remote Similarity	NPD8329	Phase 3
0.645	Remote Similarity	NPD7187	Phase 2
0.6447	Remote Similarity	NPD6206	Phase 1
0.6443	Remote Similarity	NPD7967	Discontinued
0.6441	Remote Similarity	NPD4889	Approved
0.6435	Remote Similarity	NPD4396	Clinical (unspecified phase)
0.6435	Remote Similarity	NPD6739	Clinical (unspecified phase)
0.6435	Remote Similarity	NPD4600	Approved
0.6435	Remote Similarity	NPD4601	Approved
0.6434	Remote Similarity	NPD8289	Discontinued
0.6429	Remote Similarity	NPD4667	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD4897	Phase 2
0.6416	Remote Similarity	NPD4950	Approved
0.641	Remote Similarity	NPD7562	Approved
0.6408	Remote Similarity	NPD8430	Approved
0.6405	Remote Similarity	NPD5507	Approved
0.6405	Remote Similarity	NPD5506	Approved
0.6405	Remote Similarity	NPD6298	Discontinued
0.6404	Remote Similarity	NPD6226	Phase 3
0.64	Remote Similarity	NPD5805	Approved
0.6395	Remote Similarity	NPD3946	Clinical (unspecified phase)
0.6394	Remote Similarity	NPD3217	Phase 2
0.6393	Remote Similarity	NPD7269	Clinical (unspecified phase)
0.6391	Remote Similarity	NPD6874	Approved
0.639	Remote Similarity	NPD7404	Approved
0.6389	Remote Similarity	NPD7576	Discontinued
0.6388	Remote Similarity	NPD4528	Approved
0.6388	Remote Similarity	NPD4526	Approved
0.6388	Remote Similarity	NPD4529	Approved
0.6387	Remote Similarity	NPD7571	Clinical (unspecified phase)
0.6386	Remote Similarity	NPD2896	Discontinued
0.6383	Remote Similarity	NPD7947	Clinical (unspecified phase)
0.638	Remote Similarity	NPD3178	Discontinued
0.6378	Remote Similarity	NPD5483	Clinical (unspecified phase)
0.6377	Remote Similarity	NPD1270	Approved
0.6375	Remote Similarity	NPD8000	Clinical (unspecified phase)
0.6372	Remote Similarity	NPD4174	Clinical (unspecified phase)
0.6372	Remote Similarity	NPD3785	Clinical (unspecified phase)
0.6368	Remote Similarity	NPD7957	Phase 1
0.6368	Remote Similarity	NPD7958	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD8248	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD6716	Phase 1
0.6364	Remote Similarity	NPD8412	Phase 1
0.636	Remote Similarity	NPD8112	Clinical (unspecified phase)
0.6355	Remote Similarity	NPD1631	Approved
0.6352	Remote Similarity	NPD5513	Phase 2
0.6352	Remote Similarity	NPD6176	Phase 1
0.6349	Remote Similarity	NPD7395	Discontinued
0.6344	Remote Similarity	NPD3921	Approved
0.6344	Remote Similarity	NPD3924	Approved
0.6344	Remote Similarity	NPD3923	Approved
0.6344	Remote Similarity	NPD3922	Approved
0.634	Remote Similarity	NPD3371	Approved
0.6337	Remote Similarity	NPD4923	Phase 1
0.6337	Remote Similarity	NPD5147	Discontinued
0.6335	Remote Similarity	NPD5897	Approved
0.6335	Remote Similarity	NPD5898	Approved
0.6335	Remote Similarity	NPD5899	Approved
0.6331	Remote Similarity	NPD7688	Phase 1
0.6329	Remote Similarity	NPD7998	Clinical (unspecified phase)
0.6328	Remote Similarity	NPD6276	Discontinued
0.6327	Remote Similarity	NPD2564	Approved
0.6327	Remote Similarity	NPD6281	Approved
0.6327	Remote Similarity	NPD2565	Phase 2
0.6325	Remote Similarity	NPD7712	Clinical (unspecified phase)
0.6322	Remote Similarity	NPD6955	Clinical (unspecified phase)
0.6321	Remote Similarity	NPD2581	Approved
0.6321	Remote Similarity	NPD2582	Approved

Structure

NPC475601 OpenBabel07101718282D 55 59 0 0 1 0 0 0 0 0999 V2000 2.2879 -1.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5799 3.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8197 2.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0382 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4819 1.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2344 3.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9548 -1.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1034 1.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4826 2.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1920 1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0808 2.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6841 1.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1920 0.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5559 -0.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1237 -0.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5613 -1.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4886 3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1139 3.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1046 -1.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5747 0.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 1.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 0.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4417 0.7346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1736 0.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7657 1.7011 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7346 1.4417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4839 -0.1409 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0610 2.0808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8502 0.7953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4826 0.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9877 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5559 2.7000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9877 -0.1564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1564 1.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1080 0.2692 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1564 0.9877 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6841 0.9877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7929 -0.1320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3045 3.8533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2703 4.0464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9482 -2.7456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4835 0.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8483 -0.6719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3140 -0.0928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7926 3.6808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2152 3.4518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9083 2.2152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6030 -1.3906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0808 0.0610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5815 2.2794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8910 2.4294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3275 -1.1285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7589 0.3779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4628 2.4826 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 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 32 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 21 2 0 0 0 0 11 32 1 0 0 0 0 12 37 2 0 0 0 0 13 22 2 0 0 0 0 13 37 1 0 0 0 0 14 33 1 0 0 0 0 14 49 1 0 0 0 0 15 35 1 0 0 0 0 15 48 1 0 0 0 0 16 38 2 0 0 0 0 16 48 1 0 0 0 0 17 39 2 0 0 0 0 17 50 1 0 0 0 0 18 40 2 0 0 0 0 18 51 1 0 0 0 0 19 41 2 0 0 0 0 19 52 1 0 0 0 0 20 42 2 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 23 33 1 1 0 0 0 24 27 1 0 0 0 0 24 43 2 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 25 50 1 6 0 0 0 26 36 1 1 0 0 0 26 51 1 0 0 0 0 27 35 1 6 0 0 0 27 52 1 0 0 0 0 28 34 1 1 0 0 0 28 54 1 0 0 0 0 29 35 1 6 0 0 0 29 53 1 0 0 0 0 30 44 2 0 0 0 0 30 49 1 0 0 0 0 31 32 1 0 0 0 0 31 45 2 0 0 0 0 31 54 1 0 0 0 0 32 46 1 0 0 0 0 33 7 1 6 0 0 0 33 55 1 0 0 0 0 34 36 1 6 0 0 0 34 47 1 0 0 0 0 35 36 1 6 0 0 0 36 55 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	10557173
ChEMBL	CHEMBL509041
ZINC

Physicochemical Properties

Molecular Weight:	777.25
ALogP:	-2.2798
MLogP:	3.33
XLogP:	0.156
# Rotatable Bonds:	21
Polar Surface Area:	263.75
# H-Bond Aceptor:	19
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	55

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