NPASS Natural Product

Natural Product: NPC475303

Natural Product ID:	NPC475303
Common Name:	Ebenifoline E Iii
IUPAC Name:
Synonyms:	Ebenifoline E III
Molecular Formula:	C48H51NO18
Standard InCHIKey:	CLGCPUMGHCEASW-ORWJBWFWSA-N
Standard InCHI:	InChI=1S/C48H51NO18/c1-24-25(2)41(54)64-38-36(62-28(5)52)40(66-43(56)31-18-13-10-14-19-31)47(23-59-26(3)50)39(65-42(55)30-16-11-9-12-17-30)35(61-27(4)51)33-37(63-29(6)53)48(47,46(38,8)58)67-45(33,7)22-60-44(57)32-20-15-21-49-34(24)32/h9-21,24-25,33,35-40,58H,22-23H2,1-8H3/t24?,25?,33-,35-,36+,37-,38+,39-,40+,45+,46+,47-,48+/m1/s1
Canonical SMILES:	CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)c1ccccc1)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1c(C(C(C(=O)O3)C)C)nccc1)(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
NPO14242	Maytenus laevis	Species	Celastraceae	Eukaryota	bark	Leticia, Colombia		PMID[15568791]

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	Activity	<	7.8	ug/ml	19835393
NPT927	Cell Line	PBMC	Homo sapiens	Activity	<	7.8	ug/ml	20805391
NPT927	Cell Line	PBMC	Homo sapiens	Activity	<	7.8	ug/ml	24079662
NPT927	Cell Line	PBMC	Homo sapiens	Activity	<	7.8	ug/ml	24904961

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 NPC475303 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	270
0.1-0.2	1207
0.2-0.3	2820
0.3-0.4	7835
0.4-0.5	12159
0.5-0.6	5016
0.6-0.7	1294
0.7-0.8	155
0.8-0.85	31
0.85-0.9	28
0.9-0.95	38
0.95-1	36

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC475596
0.9951	High Similarity	NPC30456
0.9853	High Similarity	NPC475600
0.9853	High Similarity	NPC475631
0.9853	High Similarity	NPC87152
0.9853	High Similarity	NPC476110
0.9806	High Similarity	NPC316841
0.9805	High Similarity	NPC471977
0.9805	High Similarity	NPC475644
0.9805	High Similarity	NPC470486
0.9805	High Similarity	NPC471190
0.976	High Similarity	NPC475406
0.976	High Similarity	NPC327769
0.9713	High Similarity	NPC327904
0.9713	High Similarity	NPC38959
0.9707	High Similarity	NPC473506
0.9706	High Similarity	NPC76565
0.966	High Similarity	NPC477787
0.966	High Similarity	NPC122968
0.966	High Similarity	NPC228377
0.966	High Similarity	NPC328186
0.9659	High Similarity	NPC475137
0.9659	High Similarity	NPC475498
0.9657	High Similarity	NPC127026
0.9657	High Similarity	NPC127720
0.9615	High Similarity	NPC473689
0.9615	High Similarity	NPC292416
0.961	High Similarity	NPC471980
0.9569	High Similarity	NPC320324
0.9569	High Similarity	NPC244839
0.9569	High Similarity	NPC319880
0.9524	High Similarity	NPC237702
0.9515	High Similarity	NPC57797
0.9515	High Similarity	NPC250807
0.951	High Similarity	NPC301368
0.951	High Similarity	NPC84815
0.9471	High Similarity	NPC146824
0.9469	High Similarity	NPC473850
0.9466	High Similarity	NPC477788
0.9461	High Similarity	NPC212768
0.9461	High Similarity	NPC473089
0.9461	High Similarity	NPC473115
0.9461	High Similarity	NPC158020
0.9461	High Similarity	NPC6576
0.9461	High Similarity	NPC75600
0.9442	High Similarity	NPC475648
0.9426	High Similarity	NPC475362
0.9412	High Similarity	NPC6981
0.9412	High Similarity	NPC471016
0.9387	High Similarity	NPC170751
0.9375	High Similarity	NPC328154
0.9366	High Similarity	NPC144779
0.9366	High Similarity	NPC294579
0.9363	High Similarity	NPC470306
0.9317	High Similarity	NPC471014
0.9317	High Similarity	NPC475408
0.9314	High Similarity	NPC4421
0.9302	High Similarity	NPC253482
0.9296	High Similarity	NPC475426
0.9296	High Similarity	NPC35208
0.9272	High Similarity	NPC62367
0.9227	High Similarity	NPC216428
0.9194	High Similarity	NPC211920
0.919	High Similarity	NPC477902
0.9175	High Similarity	NPC477907
0.9175	High Similarity	NPC477909
0.9175	High Similarity	NPC42678
0.9139	High Similarity	NPC477912
0.9139	High Similarity	NPC477903
0.9104	High Similarity	NPC124029
0.9065	High Similarity	NPC96801
0.9065	High Similarity	NPC150698
0.9029	High Similarity	NPC472553
0.9014	High Similarity	NPC475601
0.8967	High Similarity	NPC148860
0.8952	High Similarity	NPC472555
0.892	High Similarity	NPC477900
0.892	High Similarity	NPC477899
0.8889	High Similarity	NPC477906
0.8883	High Similarity	NPC48042
0.8883	High Similarity	NPC304179
0.8883	High Similarity	NPC472550
0.8857	High Similarity	NPC477908
0.8857	High Similarity	NPC206343
0.8852	High Similarity	NPC319128
0.8852	High Similarity	NPC264674
0.8848	High Similarity	NPC469748
0.8826	High Similarity	NPC235364
0.8826	High Similarity	NPC477911
0.881	High Similarity	NPC477910
0.8762	High Similarity	NPC228331
0.8744	High Similarity	NPC26881
0.8744	High Similarity	NPC63041
0.8732	High Similarity	NPC477901
0.8728	High Similarity	NPC326930
0.8728	High Similarity	NPC475301
0.867	High Similarity	NPC91125
0.8664	High Similarity	NPC328928
0.8609	High Similarity	NPC13603
0.8578	High Similarity	NPC473833
0.8565	High Similarity	NPC53255
0.8565	High Similarity	NPC85879
0.8491	Intermediate Similarity	NPC476467
0.8426	Intermediate Similarity	NPC471978
0.8421	Intermediate Similarity	NPC475533
0.8409	Intermediate Similarity	NPC14116
0.8409	Intermediate Similarity	NPC285411
0.8397	Intermediate Similarity	NPC471979
0.8384	Intermediate Similarity	NPC475315
0.8384	Intermediate Similarity	NPC324619
0.8377	Intermediate Similarity	NPC476090
0.8371	Intermediate Similarity	NPC311196
0.8371	Intermediate Similarity	NPC134384
0.8318	Intermediate Similarity	NPC323551
0.8318	Intermediate Similarity	NPC280473
0.8304	Intermediate Similarity	NPC238278
0.8297	Intermediate Similarity	NPC180668
0.8297	Intermediate Similarity	NPC471013
0.8297	Intermediate Similarity	NPC148896
0.8279	Intermediate Similarity	NPC51008
0.8279	Intermediate Similarity	NPC41724
0.8259	Intermediate Similarity	NPC213143
0.8246	Intermediate Similarity	NPC289086
0.8233	Intermediate Similarity	NPC10904
0.8205	Intermediate Similarity	NPC471015
0.8203	Intermediate Similarity	NPC30570
0.8178	Intermediate Similarity	NPC472752
0.8165	Intermediate Similarity	NPC162812
0.8153	Intermediate Similarity	NPC233727
0.8148	Intermediate Similarity	NPC292517
0.8084	Intermediate Similarity	NPC475835
0.8057	Intermediate Similarity	NPC470279
0.8028	Intermediate Similarity	NPC165837
0.7964	Intermediate Similarity	NPC187494
0.7955	Intermediate Similarity	NPC193361
0.7955	Intermediate Similarity	NPC62844
0.7936	Intermediate Similarity	NPC470189
0.7936	Intermediate Similarity	NPC40919
0.7883	Intermediate Similarity	NPC319556
0.788	Intermediate Similarity	NPC470190
0.7793	Intermediate Similarity	NPC207531
0.7788	Intermediate Similarity	NPC309498
0.7773	Intermediate Similarity	NPC103230
0.7706	Intermediate Similarity	NPC471004
0.7699	Intermediate Similarity	NPC253314
0.7627	Intermediate Similarity	NPC37473
0.7604	Intermediate Similarity	NPC328559
0.7604	Intermediate Similarity	NPC32451
0.7578	Intermediate Similarity	NPC111732
0.75	Intermediate Similarity	NPC140311
0.7489	Intermediate Similarity	NPC314834
0.7465	Intermediate Similarity	NPC320748
0.7465	Intermediate Similarity	NPC324245
0.7454	Intermediate Similarity	NPC109922
0.7447	Intermediate Similarity	NPC70155
0.7435	Intermediate Similarity	NPC106593
0.7434	Intermediate Similarity	NPC274842
0.7412	Intermediate Similarity	NPC141385
0.7403	Intermediate Similarity	NPC473667
0.7399	Intermediate Similarity	NPC470280
0.7397	Intermediate Similarity	NPC79223
0.7389	Intermediate Similarity	NPC306644
0.7389	Intermediate Similarity	NPC317752
0.7389	Intermediate Similarity	NPC236424
0.7385	Intermediate Similarity	NPC317672
0.7377	Intermediate Similarity	NPC183537
0.7355	Intermediate Similarity	NPC107123
0.7354	Intermediate Similarity	NPC156044
0.7354	Intermediate Similarity	NPC314297
0.7354	Intermediate Similarity	NPC315545
0.7345	Intermediate Similarity	NPC244856
0.7345	Intermediate Similarity	NPC318299
0.7344	Intermediate Similarity	NPC15406
0.7339	Intermediate Similarity	NPC329024
0.7336	Intermediate Similarity	NPC476516
0.7333	Intermediate Similarity	NPC210296
0.7331	Intermediate Similarity	NPC233334
0.7327	Intermediate Similarity	NPC135950
0.7319	Intermediate Similarity	NPC24019
0.7314	Intermediate Similarity	NPC124313
0.7311	Intermediate Similarity	NPC108342
0.7309	Intermediate Similarity	NPC313796
0.7309	Intermediate Similarity	NPC313345
0.7309	Intermediate Similarity	NPC314855
0.7309	Intermediate Similarity	NPC315638
0.7306	Intermediate Similarity	NPC77878
0.7296	Intermediate Similarity	NPC235885
0.7288	Intermediate Similarity	NPC473781
0.7288	Intermediate Similarity	NPC35390
0.7288	Intermediate Similarity	NPC470631
0.7287	Intermediate Similarity	NPC478045
0.728	Intermediate Similarity	NPC189903
0.728	Intermediate Similarity	NPC182907
0.7277	Intermediate Similarity	NPC282103
0.7273	Intermediate Similarity	NPC103361
0.7269	Intermediate Similarity	NPC90875
0.7265	Intermediate Similarity	NPC25442
0.7265	Intermediate Similarity	NPC12944
0.7257	Intermediate Similarity	NPC475316
0.7257	Intermediate Similarity	NPC473486

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC475303 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	200
0.1-0.2	570
0.2-0.3	744
0.3-0.4	1549
0.4-0.5	3049
0.5-0.6	2298
0.6-0.7	697
0.7-0.8	53
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
0.8421	Intermediate Similarity	NPD8468	Phase 2
0.7854	Intermediate Similarity	NPD7927	Clinical (unspecified phase)
0.7794	Intermediate Similarity	NPD8304	Clinical (unspecified phase)
0.7736	Intermediate Similarity	NPD5975	Clinical (unspecified phase)
0.7661	Intermediate Similarity	NPD7396	Approved
0.7623	Intermediate Similarity	NPD3795	Approved
0.7623	Intermediate Similarity	NPD3794	Approved
0.7532	Intermediate Similarity	NPD5891	Approved
0.7345	Intermediate Similarity	NPD7069	Discontinued
0.7342	Intermediate Similarity	NPD6987	Phase 1
0.733	Intermediate Similarity	NPD5721	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD3393	Approved
0.7325	Intermediate Similarity	NPD3389	Approved
0.7325	Intermediate Similarity	NPD3394	Approved
0.7321	Intermediate Similarity	NPD2510	Approved
0.7321	Intermediate Similarity	NPD2509	Approved
0.7303	Intermediate Similarity	NPD1483	Discontinued
0.7273	Intermediate Similarity	NPD6661	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD3280	Approved
0.7265	Intermediate Similarity	NPD3947	Discontinued
0.7256	Intermediate Similarity	NPD7233	Approved
0.7256	Intermediate Similarity	NPD7234	Approved
0.724	Intermediate Similarity	NPD7708	Approved
0.7232	Intermediate Similarity	NPD7010	Phase 3
0.7227	Intermediate Similarity	NPD4987	Clinical (unspecified phase)
0.722	Intermediate Similarity	NPD2121	Clinical (unspecified phase)
0.7194	Intermediate Similarity	NPD7803	Approved
0.7173	Intermediate Similarity	NPD5801	Clinical (unspecified phase)
0.7149	Intermediate Similarity	NPD7777	Approved
0.7149	Intermediate Similarity	NPD4417	Approved
0.7149	Intermediate Similarity	NPD53	Approved
0.7149	Intermediate Similarity	NPD7778	Approved
0.7143	Intermediate Similarity	NPD8326	Phase 3
0.7143	Intermediate Similarity	NPD8327	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD8325	Phase 3
0.7131	Intermediate Similarity	NPD7955	Approved
0.7131	Intermediate Similarity	NPD7956	Approved
0.7119	Intermediate Similarity	NPD7417	Discontinued
0.7112	Intermediate Similarity	NPD7878	Phase 2
0.7108	Intermediate Similarity	NPD820	Phase 3
0.7098	Intermediate Similarity	NPD7187	Phase 2
0.7082	Intermediate Similarity	NPD6770	Approved
0.7074	Intermediate Similarity	NPD5475	Discontinued
0.7064	Intermediate Similarity	NPD8063	Discontinued
0.7061	Intermediate Similarity	NPD6529	Discontinued
0.7061	Intermediate Similarity	NPD4506	Discontinued
0.7035	Intermediate Similarity	NPD6323	Clinical (unspecified phase)
0.7027	Intermediate Similarity	NPD8485	Approved
0.7024	Intermediate Similarity	NPD8091	Phase 3
0.7018	Intermediate Similarity	NPD7947	Clinical (unspecified phase)
0.7009	Intermediate Similarity	NPD8248	Clinical (unspecified phase)
0.7008	Intermediate Similarity	NPD7886	Phase 2
0.7008	Intermediate Similarity	NPD7885	Phase 2
0.7004	Intermediate Similarity	NPD6732	Clinical (unspecified phase)
0.6996	Remote Similarity	NPD8000	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD6525	Clinical (unspecified phase)
0.6983	Remote Similarity	NPD8112	Clinical (unspecified phase)
0.6979	Remote Similarity	NPD8479	Phase 2
0.6975	Remote Similarity	NPD8289	Discontinued
0.6971	Remote Similarity	NPD6635	Approved
0.697	Remote Similarity	NPD6657	Clinical (unspecified phase)
0.6966	Remote Similarity	NPD7395	Discontinued
0.6949	Remote Similarity	NPD4301	Approved
0.6937	Remote Similarity	NPD4427	Phase 2
0.6936	Remote Similarity	NPD7404	Approved
0.6933	Remote Similarity	NPD8486	Clinical (unspecified phase)
0.693	Remote Similarity	NPD7958	Clinical (unspecified phase)
0.693	Remote Similarity	NPD7957	Phase 1
0.6895	Remote Similarity	NPD4948	Discontinued
0.6888	Remote Similarity	NPD8052	Clinical (unspecified phase)
0.6887	Remote Similarity	NPD485	Clinical (unspecified phase)
0.6886	Remote Similarity	NPD5901	Discontinued
0.6883	Remote Similarity	NPD7998	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD5003	Discontinued
0.6872	Remote Similarity	NPD6477	Clinical (unspecified phase)
0.687	Remote Similarity	NPD7191	Phase 2
0.6867	Remote Similarity	NPD7571	Clinical (unspecified phase)
0.686	Remote Similarity	NPD6962	Phase 2
0.6856	Remote Similarity	NPD4862	Clinical (unspecified phase)
0.6853	Remote Similarity	NPD7470	Discontinued
0.6849	Remote Similarity	NPD8356	Approved
0.6847	Remote Similarity	NPD4376	Phase 3
0.6842	Remote Similarity	NPD6790	Phase 1
0.6838	Remote Similarity	NPD7707	Approved
0.6837	Remote Similarity	NPD5751	Clinical (unspecified phase)
0.6837	Remote Similarity	NPD6641	Approved
0.6837	Remote Similarity	NPD6642	Approved
0.6833	Remote Similarity	NPD6281	Approved
0.683	Remote Similarity	NPD7061	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD5866	Approved
0.6818	Remote Similarity	NPD8467	Approved
0.6818	Remote Similarity	NPD8465	Approved
0.6818	Remote Similarity	NPD5022	Discontinued
0.6818	Remote Similarity	NPD8466	Approved
0.6816	Remote Similarity	NPD4526	Approved
0.6816	Remote Similarity	NPD4528	Approved
0.6816	Remote Similarity	NPD4529	Approved
0.6816	Remote Similarity	NPD3006	Discontinued
0.6815	Remote Similarity	NPD6716	Phase 1
0.6809	Remote Similarity	NPD7862	Clinical (unspecified phase)
0.6806	Remote Similarity	NPD5398	Clinical (unspecified phase)
0.6805	Remote Similarity	NPD7268	Clinical (unspecified phase)
0.6804	Remote Similarity	NPD4889	Approved
0.6803	Remote Similarity	NPD4373	Phase 2
0.6802	Remote Similarity	NPD2336	Approved
0.679	Remote Similarity	NPD7688	Phase 1
0.6786	Remote Similarity	NPD5482	Discontinued
0.6784	Remote Similarity	NPD4396	Clinical (unspecified phase)
0.6783	Remote Similarity	NPD7001	Phase 3
0.6783	Remote Similarity	NPD4901	Clinical (unspecified phase)
0.6782	Remote Similarity	NPD8364	Approved
0.6782	Remote Similarity	NPD8363	Approved
0.678	Remote Similarity	NPD4989	Phase 2
0.6778	Remote Similarity	NPD6995	Phase 1
0.6771	Remote Similarity	NPD3923	Approved
0.6771	Remote Similarity	NPD3922	Approved
0.6771	Remote Similarity	NPD3924	Approved
0.6771	Remote Similarity	NPD3921	Approved
0.6765	Remote Similarity	NPD9271	Approved
0.6763	Remote Similarity	NPD7426	Phase 1
0.6758	Remote Similarity	NPD7169	Suspended
0.6742	Remote Similarity	NPD6791	Phase 2
0.674	Remote Similarity	NPD7000	Clinical (unspecified phase)
0.674	Remote Similarity	NPD6999	Discontinued
0.6738	Remote Similarity	NPD4900	Clinical (unspecified phase)
0.6736	Remote Similarity	NPD8430	Approved
0.673	Remote Similarity	NPD8365	Clinical (unspecified phase)
0.6721	Remote Similarity	NPD5805	Approved
0.6719	Remote Similarity	NPD8101	Phase 3
0.6716	Remote Similarity	NPD8459	Approved
0.6716	Remote Similarity	NPD8425	Approved
0.6716	Remote Similarity	NPD8460	Approved
0.6716	Remote Similarity	NPD8426	Approved
0.6711	Remote Similarity	NPD6479	Discontinued
0.6707	Remote Similarity	NPD7576	Discontinued
0.6706	Remote Similarity	NPD6276	Discontinued
0.6705	Remote Similarity	NPD7673	Phase 3
0.6696	Remote Similarity	NPD6176	Phase 1
0.6695	Remote Similarity	NPD7538	Clinical (unspecified phase)
0.6694	Remote Similarity	NPD5640	Discontinued
0.6693	Remote Similarity	NPD7921	Approved
0.6693	Remote Similarity	NPD5483	Clinical (unspecified phase)
0.6692	Remote Similarity	NPD8428	Approved
0.6692	Remote Similarity	NPD8429	Approved
0.6692	Remote Similarity	NPD8427	Approved
0.6682	Remote Similarity	NPD8435	Approved
0.6682	Remote Similarity	NPD8361	Approved
0.6682	Remote Similarity	NPD8360	Approved
0.6681	Remote Similarity	NPD2307	Discontinued
0.6681	Remote Similarity	NPD3816	Phase 1
0.6681	Remote Similarity	NPD3354	Phase 2
0.6681	Remote Similarity	NPD5429	Discontinued
0.6681	Remote Similarity	NPD7562	Approved
0.6681	Remote Similarity	NPD3815	Phase 1
0.668	Remote Similarity	NPD4952	Phase 3
0.668	Remote Similarity	NPD8412	Phase 1
0.6667	Remote Similarity	NPD6204	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6494	Phase 2
0.6667	Remote Similarity	NPD2831	Approved
0.6667	Remote Similarity	NPD8160	Phase 2
0.6667	Remote Similarity	NPD5488	Discontinued
0.6667	Remote Similarity	NPD6553	Clinical (unspecified phase)
0.6653	Remote Similarity	NPD8094	Discontinued
0.6653	Remote Similarity	NPD8372	Clinical (unspecified phase)
0.6653	Remote Similarity	NPD3925	Approved
0.6652	Remote Similarity	NPD7424	Clinical (unspecified phase)
0.6651	Remote Similarity	NPD5088	Discontinued
0.6651	Remote Similarity	NPD6026	Approved
0.6641	Remote Similarity	NPD6228	Discontinued
0.6641	Remote Similarity	NPD8463	Approved
0.6639	Remote Similarity	NPD3326	Clinical (unspecified phase)
0.6638	Remote Similarity	NPD4600	Approved
0.6638	Remote Similarity	NPD5416	Discontinued
0.6638	Remote Similarity	NPD7703	Clinical (unspecified phase)
0.6638	Remote Similarity	NPD4601	Approved
0.6637	Remote Similarity	NPD7944	Discontinued
0.6625	Remote Similarity	NPD6242	Discontinued
0.6624	Remote Similarity	NPD5417	Clinical (unspecified phase)
0.6619	Remote Similarity	NPD2582	Approved
0.6619	Remote Similarity	NPD2581	Approved
0.6614	Remote Similarity	NPD8102	Discontinued
0.6614	Remote Similarity	NPD8350	Clinical (unspecified phase)
0.6613	Remote Similarity	NPD7853	Phase 2
0.6611	Remote Similarity	NPD4429	Discontinued
0.661	Remote Similarity	NPD8093	Discontinued
0.6608	Remote Similarity	NPD7818	Clinical (unspecified phase)
0.6607	Remote Similarity	NPD2564	Approved
0.6607	Remote Similarity	NPD2565	Phase 2
0.6605	Remote Similarity	NPD1573	Approved
0.6605	Remote Similarity	NPD1575	Approved
0.6601	Remote Similarity	NPD8100	Phase 3
0.66	Remote Similarity	NPD2921	Clinical (unspecified phase)
0.6599	Remote Similarity	NPD6741	Clinical (unspecified phase)
0.6599	Remote Similarity	NPD7558	Phase 2
0.6598	Remote Similarity	NPD6292	Clinical (unspecified phase)
0.6598	Remote Similarity	NPD3259	Approved
0.6598	Remote Similarity	NPD7994	Phase 2
0.6594	Remote Similarity	NPD6137	Clinical (unspecified phase)
0.6593	Remote Similarity	NPD6361	Phase 2
0.6592	Remote Similarity	NPD8424	Clinical (unspecified phase)

Structure

NPC475303 OpenBabel07101718322D 67 73 0 0 1 0 0 0 0 0999 V2000 3.2484 2.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5253 3.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6385 -2.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 -1.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4918 4.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3813 2.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7484 -1.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8621 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1093 -4.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7915 -0.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7682 -3.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8539 -4.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5096 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1154 -1.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6571 0.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4639 -3.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1582 -3.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5516 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1574 -1.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1691 0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6571 1.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4970 -0.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0206 -0.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4518 1.7813 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0330 2.1584 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8080 -2.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6599 -0.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 3.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5819 2.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 -2.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8755 -0.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6810 0.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5153 0.4923 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6810 1.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 -0.1164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4215 1.7852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9365 1.2890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4484 1.9919 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4490 -0.2115 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6775 0.9285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4970 2.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8036 -1.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9174 -0.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4518 0.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 -0.3043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1172 1.5360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0636 0.2785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.9847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1691 1.5483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0654 -2.6728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1004 0.0603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1424 3.6722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8862 3.8938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5999 3.3119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -1.6751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2413 -0.9584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2484 -0.3907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4616 2.3326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8510 -1.2344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0330 -0.1890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6941 -0.9382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0976 2.5011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2408 2.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 2.2737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1447 -1.1480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6355 0.7009 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 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 8 46 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 30 2 0 0 0 0 17 30 1 0 0 0 0 18 31 2 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 49 2 0 0 0 0 22 45 1 0 0 0 0 22 60 1 0 0 0 0 23 47 1 0 0 0 0 23 59 1 0 0 0 0 24 25 1 0 0 0 0 24 34 1 0 0 0 0 25 41 1 0 0 0 0 26 50 2 0 0 0 0 26 59 1 0 0 0 0 27 51 2 0 0 0 0 27 61 1 0 0 0 0 28 52 2 0 0 0 0 28 62 1 0 0 0 0 29 53 2 0 0 0 0 29 63 1 0 0 0 0 30 42 1 0 0 0 0 31 43 1 0 0 0 0 32 34 2 0 0 0 0 32 44 1 0 0 0 0 33 35 1 0 0 0 0 33 37 1 0 0 0 0 33 45 1 6 0 0 0 34 49 1 0 0 0 0 35 39 1 0 0 0 0 35 61 1 1 0 0 0 36 38 1 0 0 0 0 36 40 1 0 0 0 0 36 62 1 1 0 0 0 37 48 1 6 0 0 0 37 63 1 0 0 0 0 38 46 1 6 0 0 0 38 64 1 0 0 0 0 39 47 1 1 0 0 0 39 65 1 0 0 0 0 40 47 1 1 0 0 0 40 66 1 0 0 0 0 41 54 2 0 0 0 0 41 64 1 0 0 0 0 42 55 2 0 0 0 0 42 65 1 0 0 0 0 43 56 2 0 0 0 0 43 66 1 0 0 0 0 44 57 2 0 0 0 0 44 60 1 0 0 0 0 45 7 1 1 0 0 0 45 67 1 0 0 0 0 46 48 1 1 0 0 0 46 58 1 0 0 0 0 47 48 1 1 0 0 0 48 67 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	10102324
ChEMBL	CHEMBL503222
ZINC

Physicochemical Properties

Molecular Weight:	929.31
ALogP:	-1.8062
MLogP:	4.65
XLogP:	7.377
# Rotatable Bonds:	24
Polar Surface Area:	252.75
# H-Bond Aceptor:	19
# H-Bond Donor:	1
# Rings:	7
# Heavy Atoms:	67

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