NPASS Natural Product

Natural Product: NPC470306

Natural Product ID:	NPC470306
Common Name:	Peritassin A
IUPAC Name:
Synonyms:	Peritassin A; Peritassine A
Molecular Formula:	C38H47NO18
Standard InCHIKey:	XVCIECFQBMGYAF-MAIHBIEISA-N
Standard InCHI:	InChI=1S/C38H47NO18/c1-16-17(2)33(46)56-30-28(52-20(5)42)32(55-23(8)45)37(15-49-18(3)40)31(54-22(7)44)27(51-19(4)41)26-29(53-21(6)43)38(37,36(30,10)48)57-35(26,9)14-50-34(47)25-13-39-12-11-24(16)25/h11-13,16-17,26-32,48H,14-15H2,1-10H3/t16?,17?,26-,27-,28+,29-,30+,31-,32+,35+,36+,37-,38+/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@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1c(C(C(C(=O)O3)C)C)ccnc1)(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	dried roots	Purchased from Sichuan Neautus Traditional Chinese Medicine Co. Ltd. (Chengdu, P.R. China)		PMID[22148431]
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota	Leaves			PMID[23268606]

Biological Activity

Activity Type	# Activity
IC50	5
Others	1

Activity Type	# Activity
Cell Line	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	>	1000	nM	25993496
NPT81	Cell Line	A549	Homo sapiens	IC50	>	1000	nM	10.1016/S0960-894X(00)80319-4
NPT547	Cell Line	BGC-823	Homo sapiens	IC50	>	1000	nM	3236010
NPT113	Cell Line	RAW264.7	Mus musculus	Inhibition	=	48.2	%	21910504
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	>	1000	nM	14640510
NPT179	Cell Line	A2780	Homo sapiens	IC50	>	1000	nM	DrugMatrix in vivo data: Pathology

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 NPC470306 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	248
0.1-0.2	1051
0.2-0.3	2443
0.3-0.4	7159
0.4-0.5	12202
0.5-0.6	6304
0.6-0.7	1246
0.7-0.8	93
0.8-0.85	22
0.85-0.9	30
0.9-0.95	59
0.95-1	32

Similarity Score	Similarity Level	Natural Product ID
0.9948	High Similarity	NPC475408
0.9948	High Similarity	NPC471014
0.9948	High Similarity	NPC471016
0.9744	High Similarity	NPC301368
0.9744	High Similarity	NPC84815
0.9742	High Similarity	NPC6981
0.9692	High Similarity	NPC294579
0.9692	High Similarity	NPC144779
0.9646	High Similarity	NPC250807
0.9646	High Similarity	NPC76565
0.9646	High Similarity	NPC57797
0.9637	High Similarity	NPC472553
0.9598	High Similarity	NPC328154
0.9598	High Similarity	NPC473850
0.9598	High Similarity	NPC475137
0.9598	High Similarity	NPC475498
0.9596	High Similarity	NPC127026
0.9596	High Similarity	NPC127720
0.9592	High Similarity	NPC62367
0.9548	High Similarity	NPC471980
0.9543	High Similarity	NPC216428
0.9538	High Similarity	NPC4421
0.9502	High Similarity	NPC477787
0.9502	High Similarity	NPC475631
0.9502	High Similarity	NPC476110
0.9502	High Similarity	NPC475601
0.9502	High Similarity	NPC146824
0.9502	High Similarity	NPC228377
0.9502	High Similarity	NPC475600
0.9502	High Similarity	NPC87152
0.9502	High Similarity	NPC328186
0.9502	High Similarity	NPC122968
0.949	High Similarity	NPC42678
0.949	High Similarity	NPC477907
0.949	High Similarity	NPC477909
0.9482	High Similarity	NPC304179
0.9482	High Similarity	NPC48042
0.9482	High Similarity	NPC472550
0.9455	High Similarity	NPC470486
0.9455	High Similarity	NPC471190
0.9455	High Similarity	NPC475644
0.9455	High Similarity	NPC471977
0.9455	High Similarity	NPC475362
0.9447	High Similarity	NPC477912
0.9439	High Similarity	NPC319128
0.9403	High Similarity	NPC477902
0.9394	High Similarity	NPC158020
0.9394	High Similarity	NPC473115
0.9394	High Similarity	NPC6576
0.9394	High Similarity	NPC473089
0.9394	High Similarity	NPC212768
0.9394	High Similarity	NPC75600
0.9391	High Similarity	NPC477910
0.9363	High Similarity	NPC473689
0.9363	High Similarity	NPC475303
0.9363	High Similarity	NPC316841
0.9363	High Similarity	NPC292416
0.9363	High Similarity	NPC475596
0.9356	High Similarity	NPC473506
0.9347	High Similarity	NPC472555
0.934	High Similarity	NPC228331
0.933	High Similarity	NPC63041
0.9317	High Similarity	NPC319880
0.9317	High Similarity	NPC469748
0.9317	High Similarity	NPC244839
0.9317	High Similarity	NPC30456
0.9317	High Similarity	NPC320324
0.931	High Similarity	NPC124029
0.931	High Similarity	NPC211920
0.9303	High Similarity	NPC477788
0.9272	High Similarity	NPC237702
0.9268	High Similarity	NPC150698
0.9268	High Similarity	NPC96801
0.9261	High Similarity	NPC148860
0.9246	High Similarity	NPC206343
0.9246	High Similarity	NPC477908
0.9242	High Similarity	NPC264674
0.9227	High Similarity	NPC170751
0.9227	High Similarity	NPC475426
0.9227	High Similarity	NPC35208
0.9227	High Similarity	NPC475406
0.9227	High Similarity	NPC327769
0.9208	High Similarity	NPC477911
0.9183	High Similarity	NPC38959
0.9183	High Similarity	NPC327904
0.9158	High Similarity	NPC477903
0.9082	High Similarity	NPC477906
0.9052	High Similarity	NPC253482
0.9024	High Similarity	NPC477899
0.9024	High Similarity	NPC477900
0.902	High Similarity	NPC235364
0.8932	High Similarity	NPC26881
0.8925	High Similarity	NPC475648
0.8922	High Similarity	NPC477901
0.8856	High Similarity	NPC476467
0.8843	High Similarity	NPC475533
0.8802	High Similarity	NPC324619
0.8802	High Similarity	NPC475315
0.8762	High Similarity	NPC91125
0.8756	High Similarity	NPC14116
0.8756	High Similarity	NPC285411
0.8726	High Similarity	NPC238278
0.8714	High Similarity	NPC311196
0.8714	High Similarity	NPC134384
0.871	High Similarity	NPC471013
0.871	High Similarity	NPC148896
0.871	High Similarity	NPC180668
0.867	High Similarity	NPC323551
0.867	High Similarity	NPC280473
0.8627	High Similarity	NPC51008
0.8627	High Similarity	NPC41724
0.8614	High Similarity	NPC472752
0.8604	High Similarity	NPC471015
0.86	High Similarity	NPC289086
0.8592	High Similarity	NPC213143
0.8565	High Similarity	NPC475301
0.8565	High Similarity	NPC85879
0.8565	High Similarity	NPC53255
0.8565	High Similarity	NPC326930
0.8552	High Similarity	NPC10904
0.8527	High Similarity	NPC13603
0.8483	Intermediate Similarity	NPC233727
0.8454	Intermediate Similarity	NPC30570
0.8447	Intermediate Similarity	NPC165837
0.8414	Intermediate Similarity	NPC473833
0.8413	Intermediate Similarity	NPC162812
0.8398	Intermediate Similarity	NPC292517
0.8365	Intermediate Similarity	NPC193361
0.8365	Intermediate Similarity	NPC62844
0.835	Intermediate Similarity	NPC470189
0.835	Intermediate Similarity	NPC40919
0.8341	Intermediate Similarity	NPC471978
0.8341	Intermediate Similarity	NPC328928
0.8333	Intermediate Similarity	NPC475835
0.8308	Intermediate Similarity	NPC470279
0.8293	Intermediate Similarity	NPC470190
0.8286	Intermediate Similarity	NPC187494
0.8233	Intermediate Similarity	NPC471979
0.8206	Intermediate Similarity	NPC476090
0.8199	Intermediate Similarity	NPC319556
0.8107	Intermediate Similarity	NPC309498
0.8104	Intermediate Similarity	NPC207531
0.801	Intermediate Similarity	NPC103230
0.7941	Intermediate Similarity	NPC324245
0.7941	Intermediate Similarity	NPC320748
0.7917	Intermediate Similarity	NPC253314
0.7913	Intermediate Similarity	NPC32451
0.7913	Intermediate Similarity	NPC328559
0.7864	Intermediate Similarity	NPC79223
0.7805	Intermediate Similarity	NPC329024
0.7758	Intermediate Similarity	NPC471004
0.7753	Intermediate Similarity	NPC37473
0.7725	Intermediate Similarity	NPC156044
0.771	Intermediate Similarity	NPC111732
0.7696	Intermediate Similarity	NPC141385
0.7681	Intermediate Similarity	NPC317672
0.7681	Intermediate Similarity	NPC59033
0.7638	Intermediate Similarity	NPC317010
0.763	Intermediate Similarity	NPC25442
0.763	Intermediate Similarity	NPC12944
0.7549	Intermediate Similarity	NPC44354
0.7488	Intermediate Similarity	NPC155792
0.7435	Intermediate Similarity	NPC107287
0.7416	Intermediate Similarity	NPC109922
0.7376	Intermediate Similarity	NPC471997
0.7368	Intermediate Similarity	NPC135950
0.7337	Intermediate Similarity	NPC249614
0.733	Intermediate Similarity	NPC328798
0.733	Intermediate Similarity	NPC325775
0.7319	Intermediate Similarity	NPC107123
0.7311	Intermediate Similarity	NPC103361
0.7309	Intermediate Similarity	NPC140311
0.7304	Intermediate Similarity	NPC327373
0.7286	Intermediate Similarity	NPC198205
0.7286	Intermediate Similarity	NPC21483
0.7261	Intermediate Similarity	NPC70155
0.7244	Intermediate Similarity	NPC106593
0.723	Intermediate Similarity	NPC123395
0.7227	Intermediate Similarity	NPC476516
0.7225	Intermediate Similarity	NPC112741
0.7217	Intermediate Similarity	NPC198390
0.7215	Intermediate Similarity	NPC314834
0.7212	Intermediate Similarity	NPC473667
0.7204	Intermediate Similarity	NPC146724
0.7202	Intermediate Similarity	NPC470280
0.719	Intermediate Similarity	NPC471546
0.7184	Intermediate Similarity	NPC207851
0.7183	Intermediate Similarity	NPC311054
0.7183	Intermediate Similarity	NPC112752
0.7163	Intermediate Similarity	NPC136573
0.7163	Intermediate Similarity	NPC176371
0.7157	Intermediate Similarity	NPC164340
0.7156	Intermediate Similarity	NPC289786
0.7156	Intermediate Similarity	NPC54066
0.715	Intermediate Similarity	NPC160127
0.715	Intermediate Similarity	NPC50997
0.715	Intermediate Similarity	NPC90358
0.715	Intermediate Similarity	NPC107828
0.7143	Intermediate Similarity	NPC127647
0.7143	Intermediate Similarity	NPC477043

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470306 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	180
0.1-0.2	519
0.2-0.3	728
0.3-0.4	1412
0.4-0.5	3266
0.5-0.6	2452
0.6-0.7	564
0.7-0.8	38
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8229	Intermediate Similarity	NPD8304	Clinical (unspecified phase)
0.817	Intermediate Similarity	NPD8468	Phase 2
0.7885	Intermediate Similarity	NPD7396	Approved
0.7707	Intermediate Similarity	NPD5975	Clinical (unspecified phase)
0.7592	Intermediate Similarity	NPD820	Phase 3
0.7512	Intermediate Similarity	NPD3795	Approved
0.7512	Intermediate Similarity	NPD3794	Approved
0.7419	Intermediate Similarity	NPD7927	Clinical (unspecified phase)
0.7348	Intermediate Similarity	NPD5891	Approved
0.7347	Intermediate Similarity	NPD6635	Approved
0.729	Intermediate Similarity	NPD5721	Clinical (unspecified phase)
0.7265	Intermediate Similarity	NPD1483	Discontinued
0.725	Intermediate Similarity	NPD485	Clinical (unspecified phase)
0.7227	Intermediate Similarity	NPD7069	Discontinued
0.7225	Intermediate Similarity	NPD9271	Approved
0.7192	Intermediate Similarity	NPD5751	Clinical (unspecified phase)
0.7189	Intermediate Similarity	NPD7010	Phase 3
0.7182	Intermediate Similarity	NPD4417	Approved
0.7169	Intermediate Similarity	NPD6529	Discontinued
0.7156	Intermediate Similarity	NPD3280	Approved
0.7143	Intermediate Similarity	NPD3947	Discontinued
0.7123	Intermediate Similarity	NPD2510	Approved
0.7123	Intermediate Similarity	NPD2509	Approved
0.7098	Intermediate Similarity	NPD8327	Clinical (unspecified phase)
0.7098	Intermediate Similarity	NPD8326	Phase 3
0.7098	Intermediate Similarity	NPD8325	Phase 3
0.707	Intermediate Similarity	NPD6661	Clinical (unspecified phase)
0.7054	Intermediate Similarity	NPD3394	Approved
0.7054	Intermediate Similarity	NPD3393	Approved
0.7054	Intermediate Similarity	NPD3389	Approved
0.7048	Intermediate Similarity	NPD7234	Approved
0.7048	Intermediate Similarity	NPD7233	Approved
0.7034	Intermediate Similarity	NPD7885	Phase 2
0.7034	Intermediate Similarity	NPD7886	Phase 2
0.7031	Intermediate Similarity	NPD9074	Approved
0.7031	Intermediate Similarity	NPD9075	Approved
0.7018	Intermediate Similarity	NPD2121	Clinical (unspecified phase)
0.7014	Intermediate Similarity	NPD4506	Discontinued
0.7005	Intermediate Similarity	NPD6026	Approved
0.7	Intermediate Similarity	NPD5088	Discontinued
0.6986	Remote Similarity	NPD6987	Phase 1
0.6986	Remote Similarity	NPD2831	Approved
0.6974	Remote Similarity	NPD4301	Approved
0.696	Remote Similarity	NPD6770	Approved
0.6951	Remote Similarity	NPD5475	Discontinued
0.6944	Remote Similarity	NPD4987	Clinical (unspecified phase)
0.6934	Remote Similarity	NPD8063	Discontinued
0.693	Remote Similarity	NPD8479	Phase 2
0.692	Remote Similarity	NPD6657	Clinical (unspecified phase)
0.6916	Remote Similarity	NPD6361	Phase 2
0.6911	Remote Similarity	NPD107	Approved
0.6901	Remote Similarity	NPD2336	Approved
0.6895	Remote Similarity	NPD6477	Clinical (unspecified phase)
0.6884	Remote Similarity	NPD4427	Phase 2
0.6869	Remote Similarity	NPD4376	Phase 3
0.6866	Remote Similarity	NPD7777	Approved
0.6866	Remote Similarity	NPD53	Approved
0.6866	Remote Similarity	NPD7778	Approved
0.686	Remote Similarity	NPD6641	Approved
0.686	Remote Similarity	NPD6642	Approved
0.6855	Remote Similarity	NPD7708	Approved
0.6842	Remote Similarity	NPD7878	Phase 2
0.684	Remote Similarity	NPD6257	Clinical (unspecified phase)
0.684	Remote Similarity	NPD6791	Phase 2
0.6838	Remote Similarity	NPD5801	Clinical (unspecified phase)
0.682	Remote Similarity	NPD8485	Approved
0.6813	Remote Similarity	NPD7803	Approved
0.6803	Remote Similarity	NPD6525	Clinical (unspecified phase)
0.6798	Remote Similarity	NPD4989	Phase 2
0.6774	Remote Similarity	NPD2307	Discontinued
0.6761	Remote Similarity	NPD4948	Discontinued
0.6757	Remote Similarity	NPD6323	Clinical (unspecified phase)
0.6757	Remote Similarity	NPD5901	Discontinued
0.6754	Remote Similarity	NPD5490	Discontinued
0.6747	Remote Similarity	NPD7956	Approved
0.6747	Remote Similarity	NPD7955	Approved
0.6745	Remote Similarity	NPD4889	Approved
0.6733	Remote Similarity	NPD2511	Approved
0.6727	Remote Similarity	NPD4396	Clinical (unspecified phase)
0.6727	Remote Similarity	NPD8486	Clinical (unspecified phase)
0.6726	Remote Similarity	NPD7470	Discontinued
0.6726	Remote Similarity	NPD4862	Clinical (unspecified phase)
0.6726	Remote Similarity	NPD6732	Clinical (unspecified phase)
0.6719	Remote Similarity	NPD2896	Discontinued
0.6711	Remote Similarity	NPD7707	Approved
0.6708	Remote Similarity	NPD7967	Discontinued
0.6699	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6698	Remote Similarity	NPD8360	Approved
0.6698	Remote Similarity	NPD8361	Approved
0.6698	Remote Similarity	NPD8435	Approved
0.6697	Remote Similarity	NPD7061	Clinical (unspecified phase)
0.6696	Remote Similarity	NPD5866	Approved
0.6695	Remote Similarity	NPD8052	Clinical (unspecified phase)
0.6682	Remote Similarity	NPD4526	Approved
0.6682	Remote Similarity	NPD4528	Approved
0.6682	Remote Similarity	NPD4529	Approved
0.6681	Remote Similarity	NPD6262	Clinical (unspecified phase)
0.6681	Remote Similarity	NPD6298	Discontinued
0.6667	Remote Similarity	NPD8407	Phase 2
0.6667	Remote Similarity	NPD7187	Phase 2
0.6667	Remote Similarity	NPD8409	Suspended
0.6667	Remote Similarity	NPD7947	Clinical (unspecified phase)
0.6653	Remote Similarity	NPD6790	Phase 1
0.6653	Remote Similarity	NPD7417	Discontinued
0.6652	Remote Similarity	NPD4901	Clinical (unspecified phase)
0.6638	Remote Similarity	NPD8289	Discontinued
0.6636	Remote Similarity	NPD3924	Approved
0.6636	Remote Similarity	NPD3921	Approved
0.6636	Remote Similarity	NPD3922	Approved
0.6636	Remote Similarity	NPD6665	Discontinued
0.6636	Remote Similarity	NPD3923	Approved
0.6634	Remote Similarity	NPD2581	Approved
0.6634	Remote Similarity	NPD2582	Approved
0.6627	Remote Similarity	NPD7862	Clinical (unspecified phase)
0.6625	Remote Similarity	NPD3006	Discontinued
0.6624	Remote Similarity	NPD5022	Discontinued
0.6622	Remote Similarity	NPD3371	Approved
0.6622	Remote Similarity	NPD7562	Approved
0.6621	Remote Similarity	NPD6226	Phase 3
0.662	Remote Similarity	NPD6281	Approved
0.6616	Remote Similarity	NPD1270	Approved
0.6608	Remote Similarity	NPD4900	Clinical (unspecified phase)
0.6605	Remote Similarity	NPD8021	Approved
0.6605	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.6605	Remote Similarity	NPD8020	Approved
0.6604	Remote Similarity	NPD3178	Discontinued
0.6604	Remote Similarity	NPD7414	Clinical (unspecified phase)
0.6602	Remote Similarity	NPD4174	Clinical (unspecified phase)
0.6599	Remote Similarity	NPD5482	Discontinued
0.6598	Remote Similarity	NPD5805	Approved
0.6597	Remote Similarity	NPD8372	Clinical (unspecified phase)
0.6597	Remote Similarity	NPD6962	Phase 2
0.6596	Remote Similarity	NPD3925	Approved
0.6596	Remote Similarity	NPD7269	Clinical (unspecified phase)
0.6595	Remote Similarity	NPD7404	Approved
0.6594	Remote Similarity	NPD7571	Clinical (unspecified phase)
0.6591	Remote Similarity	NPD5003	Discontinued
0.6583	Remote Similarity	NPD7807	Clinical (unspecified phase)
0.6581	Remote Similarity	NPD8356	Approved
0.658	Remote Similarity	NPD8000	Clinical (unspecified phase)
0.658	Remote Similarity	NPD3326	Clinical (unspecified phase)
0.6578	Remote Similarity	NPD7958	Clinical (unspecified phase)
0.6578	Remote Similarity	NPD7957	Phase 1
0.6574	Remote Similarity	NPD8091	Phase 3
0.6568	Remote Similarity	NPD5640	Discontinued
0.6565	Remote Similarity	NPD8112	Clinical (unspecified phase)
0.6562	Remote Similarity	NPD6176	Phase 1
0.6558	Remote Similarity	NPD4375	Approved
0.6557	Remote Similarity	NPD8412	Phase 1
0.6552	Remote Similarity	NPD7395	Discontinued
0.6552	Remote Similarity	NPD1926	Approved
0.6548	Remote Similarity	NPD3813	Approved
0.6548	Remote Similarity	NPD751	Clinical (unspecified phase)
0.6544	Remote Similarity	NPD2544	Clinical (unspecified phase)
0.6542	Remote Similarity	NPD4373	Phase 2
0.654	Remote Similarity	NPD6553	Clinical (unspecified phase)
0.654	Remote Similarity	NPD4086	Phase 1
0.6535	Remote Similarity	NPD7998	Clinical (unspecified phase)
0.653	Remote Similarity	NPD4551	Phase 2
0.6527	Remote Similarity	NPD7688	Phase 1
0.6526	Remote Similarity	NPD3386	Phase 2
0.6526	Remote Similarity	NPD1783	Clinical (unspecified phase)
0.6526	Remote Similarity	NPD8368	Discontinued
0.652	Remote Similarity	NPD7467	Discontinued
0.6518	Remote Similarity	NPD6276	Discontinued
0.6511	Remote Similarity	NPD6995	Phase 1
0.6509	Remote Similarity	NPD1620	Clinical (unspecified phase)
0.6505	Remote Similarity	NPD1631	Approved
0.6504	Remote Similarity	NPD5483	Clinical (unspecified phase)
0.6504	Remote Similarity	NPD7001	Phase 3
0.6502	Remote Similarity	NPD4600	Approved
0.6502	Remote Similarity	NPD8248	Clinical (unspecified phase)
0.6502	Remote Similarity	NPD6479	Discontinued
0.6502	Remote Similarity	NPD4601	Approved
0.6502	Remote Similarity	NPD6219	Discontinued
0.6496	Remote Similarity	NPD1996	Discontinued
0.6493	Remote Similarity	NPD5100	Phase 3
0.6492	Remote Similarity	NPD8350	Clinical (unspecified phase)
0.649	Remote Similarity	NPD6872	Clinical (unspecified phase)
0.6481	Remote Similarity	NPD3354	Phase 2
0.6478	Remote Similarity	NPD3816	Phase 1
0.6478	Remote Similarity	NPD3815	Phase 1
0.6471	Remote Similarity	NPD8430	Approved
0.6471	Remote Similarity	NPD7268	Clinical (unspecified phase)
0.6468	Remote Similarity	NPD5147	Discontinued
0.6468	Remote Similarity	NPD4923	Phase 1
0.6462	Remote Similarity	NPD203	Clinical (unspecified phase)
0.6457	Remote Similarity	NPD6999	Discontinued
0.6457	Remote Similarity	NPD6874	Approved
0.6457	Remote Similarity	NPD7000	Clinical (unspecified phase)
0.6455	Remote Similarity	NPD1173	Approved
0.6453	Remote Similarity	NPD2809	Approved
0.6453	Remote Similarity	NPD6955	Clinical (unspecified phase)
0.645	Remote Similarity	NPD8465	Approved
0.645	Remote Similarity	NPD8466	Approved
0.645	Remote Similarity	NPD8467	Approved
0.6449	Remote Similarity	NPD7576	Discontinued
0.6447	Remote Similarity	NPD7191	Phase 2
0.6445	Remote Similarity	NPD5322	Clinical (unspecified phase)
0.6442	Remote Similarity	NPD6446	Discontinued

Structure

NPC470306 OpenBabel07101719252D 57 61 0 0 1 0 0 0 0 0999 V2000 -3.2371 -2.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5165 -3.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0652 2.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1877 1.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4866 -4.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3799 -2.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7606 1.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 0.9551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7458 1.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8591 -1.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1580 -1.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6444 -1.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1580 -0.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4917 0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0205 0.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4432 -1.7751 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0259 -2.1509 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8052 2.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6471 0.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8128 -3.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5799 -2.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8007 1.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9107 0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6716 -1.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6716 -0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 -0.4906 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1476 0.1159 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4200 -1.7790 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9332 -1.2845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4469 -1.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4474 0.2108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6751 -0.9253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4917 -2.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4432 -0.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9332 0.3032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1168 -1.5306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0633 -0.2775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.9813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6444 -0.7004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6328 2.7376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0861 -0.0601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1419 -3.6593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8831 -3.8801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4975 2.8065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8654 0.4685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5943 -3.3003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2371 0.3894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4600 -2.3244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8481 1.2301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0259 0.1884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6881 0.9349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0938 -2.4924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2364 -2.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1442 1.1440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6298 -0.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9332 -2.2657 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 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 24 2 0 0 0 0 12 39 2 0 0 0 0 13 25 2 0 0 0 0 13 39 1 0 0 0 0 14 35 1 0 0 0 0 14 50 1 0 0 0 0 15 37 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 17 33 1 0 0 0 0 18 40 2 0 0 0 0 18 49 1 0 0 0 0 19 41 2 0 0 0 0 19 51 1 0 0 0 0 20 42 2 0 0 0 0 20 52 1 0 0 0 0 21 43 2 0 0 0 0 21 53 1 0 0 0 0 22 44 2 0 0 0 0 22 54 1 0 0 0 0 23 45 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 25 34 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 26 35 1 6 0 0 0 27 31 1 0 0 0 0 27 51 1 1 0 0 0 28 30 1 0 0 0 0 28 32 1 0 0 0 0 28 52 1 1 0 0 0 29 38 1 6 0 0 0 29 53 1 0 0 0 0 30 36 1 6 0 0 0 30 56 1 0 0 0 0 31 37 1 1 0 0 0 31 54 1 0 0 0 0 32 37 1 1 0 0 0 32 55 1 0 0 0 0 33 46 2 0 0 0 0 33 56 1 0 0 0 0 34 47 2 0 0 0 0 34 50 1 0 0 0 0 35 9 1 1 0 0 0 35 57 1 0 0 0 0 36 38 1 1 0 0 0 36 48 1 0 0 0 0 37 38 1 1 0 0 0 38 57 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	57392506
ChEMBL	CHEMBL1951082
ZINC

Physicochemical Properties

Molecular Weight:	805.28
ALogP:	-1.7864
MLogP:	3.55
XLogP:	1.711
# Rotatable Bonds:	24
Polar Surface Area:	252.75
# H-Bond Aceptor:	19
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	57

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