NPASS Natural Product

Natural Product: NPC57797

Natural Product ID:	NPC57797
Common Name:	Wilformine
IUPAC Name:
Synonyms:	Wilformine
Molecular Formula:	C38H47NO18
Standard InCHIKey:	QIHHQEWWGMEJTH-VWEYKOQISA-N
Standard InCHI:	InChI=1S/C38H47NO18/c1-17-12-13-25-24(11-10-14-39-25)34(47)50-15-35(8)26-27(51-19(3)41)31(54-22(6)44)37(16-49-18(2)40)32(55-23(7)45)28(52-20(4)42)30(56-33(17)46)36(9,48)38(37,57-35)29(26)53-21(5)43/h10-11,14,17,26-32,48H,12-13,15-16H2,1-9H3/t17-,26+,27+,28-,29+,30-,31+,32-,35-,36-,37+,38-/m0/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)c1cccnc1CC[C@@H](C(=O)O3)C)(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	Reference
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota			PMID[11374948]
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			PMID[12579877]
NPO7869	Peritassa campestris	Species	Celastraceae	Eukaryota	Root		PMID[11738408]

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	=	20	%	11374948
NPT927	Cell Line	PBMC	Homo sapiens	Inhibition	=	14	%	11374948
NPT927	Cell Line	PBMC	Homo sapiens	Inhibition	=	60	%	11374948
NPT927	Cell Line	PBMC	Homo sapiens	Inhibition	=	50	%	11374948
NPT927	Cell Line	PBMC	Homo sapiens	Inhibition	=	77	%	11374948
NPT927	Cell Line	PBMC	Homo sapiens	Inhibition	=	71	%	11374948

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 NPC57797 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	262
0.1-0.2	1108
0.2-0.3	2658
0.3-0.4	7648
0.4-0.5	12591
0.5-0.6	4935
0.6-0.7	1395
0.7-0.8	152
0.8-0.85	28
0.85-0.9	28
0.9-0.95	45
0.95-1	39

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC250807
0.995	High Similarity	NPC473850
0.9851	High Similarity	NPC146824
0.9851	High Similarity	NPC228377
0.9851	High Similarity	NPC122968
0.9851	High Similarity	NPC477787
0.9851	High Similarity	NPC328186
0.9802	High Similarity	NPC475362
0.98	High Similarity	NPC76565
0.9751	High Similarity	NPC475498
0.9751	High Similarity	NPC475137
0.9706	High Similarity	NPC316841
0.9706	High Similarity	NPC292416
0.9706	High Similarity	NPC473689
0.9697	High Similarity	NPC471016
0.9659	High Similarity	NPC319880
0.9659	High Similarity	NPC320324
0.9659	High Similarity	NPC244839
0.9655	High Similarity	NPC475600
0.9655	High Similarity	NPC87152
0.9655	High Similarity	NPC476110
0.9655	High Similarity	NPC475631
0.9652	High Similarity	NPC477788
0.9646	High Similarity	NPC470306
0.9612	High Similarity	NPC237702
0.9608	High Similarity	NPC471977
0.9608	High Similarity	NPC470486
0.9608	High Similarity	NPC475644
0.9608	High Similarity	NPC471190
0.9598	High Similarity	NPC471014
0.9598	High Similarity	NPC475408
0.9565	High Similarity	NPC475406
0.9519	High Similarity	NPC327904
0.9519	High Similarity	NPC38959
0.9515	High Similarity	NPC475596
0.9515	High Similarity	NPC475303
0.951	High Similarity	NPC473506
0.9502	High Similarity	NPC301368
0.9502	High Similarity	NPC84815
0.9469	High Similarity	NPC30456
0.9403	High Similarity	NPC6981
0.9384	High Similarity	NPC253482
0.9378	High Similarity	NPC170751
0.9378	High Similarity	NPC35208
0.9378	High Similarity	NPC327769
0.9378	High Similarity	NPC475426
0.9366	High Similarity	NPC328154
0.9363	High Similarity	NPC127720
0.9363	High Similarity	NPC127026
0.9356	High Similarity	NPC62367
0.9356	High Similarity	NPC294579
0.9356	High Similarity	NPC144779
0.9317	High Similarity	NPC471980
0.931	High Similarity	NPC216428
0.9303	High Similarity	NPC4421
0.93	High Similarity	NPC472553
0.9275	High Similarity	NPC475601
0.9257	High Similarity	NPC477907
0.9257	High Similarity	NPC42678
0.9257	High Similarity	NPC477909
0.9252	High Similarity	NPC475648
0.922	High Similarity	NPC477912
0.9179	High Similarity	NPC477902
0.9167	High Similarity	NPC473089
0.9167	High Similarity	NPC158020
0.9167	High Similarity	NPC6576
0.9167	High Similarity	NPC75600
0.9167	High Similarity	NPC212768
0.9167	High Similarity	NPC473115
0.915	High Similarity	NPC304179
0.915	High Similarity	NPC48042
0.915	High Similarity	NPC472550
0.9113	High Similarity	NPC319128
0.91	High Similarity	NPC469748
0.9091	High Similarity	NPC124029
0.9091	High Similarity	NPC211920
0.9069	High Similarity	NPC477910
0.9052	High Similarity	NPC96801
0.9052	High Similarity	NPC150698
0.9043	High Similarity	NPC148860
0.9029	High Similarity	NPC472555
0.902	High Similarity	NPC264674
0.902	High Similarity	NPC228331
0.9005	High Similarity	NPC63041
0.8942	High Similarity	NPC477903
0.8932	High Similarity	NPC477908
0.8932	High Similarity	NPC206343
0.89	High Similarity	NPC477911
0.8879	High Similarity	NPC85879
0.8879	High Similarity	NPC53255
0.8873	High Similarity	NPC477906
0.8839	High Similarity	NPC13603
0.8815	High Similarity	NPC477900
0.8815	High Similarity	NPC477899
0.881	High Similarity	NPC235364
0.8726	High Similarity	NPC26881
0.8714	High Similarity	NPC477901
0.8711	High Similarity	NPC326930
0.8711	High Similarity	NPC475301
0.8647	High Similarity	NPC476467
0.8646	High Similarity	NPC471978
0.8565	High Similarity	NPC91125
0.8565	High Similarity	NPC475533
0.8559	High Similarity	NPC473833
0.8558	High Similarity	NPC285411
0.8558	High Similarity	NPC14116
0.8534	High Similarity	NPC471979
0.8532	High Similarity	NPC238278
0.8527	High Similarity	NPC324619
0.8527	High Similarity	NPC475315
0.8519	High Similarity	NPC134384
0.8519	High Similarity	NPC311196
0.8485	Intermediate Similarity	NPC328928
0.8469	Intermediate Similarity	NPC323551
0.8469	Intermediate Similarity	NPC280473
0.8438	Intermediate Similarity	NPC471013
0.8438	Intermediate Similarity	NPC180668
0.8438	Intermediate Similarity	NPC148896
0.8429	Intermediate Similarity	NPC41724
0.8429	Intermediate Similarity	NPC51008
0.8413	Intermediate Similarity	NPC472752
0.8402	Intermediate Similarity	NPC213143
0.8341	Intermediate Similarity	NPC471015
0.8309	Intermediate Similarity	NPC289086
0.8295	Intermediate Similarity	NPC233727
0.8289	Intermediate Similarity	NPC10904
0.8274	Intermediate Similarity	NPC476090
0.8263	Intermediate Similarity	NPC30570
0.8224	Intermediate Similarity	NPC162812
0.8208	Intermediate Similarity	NPC292517
0.8178	Intermediate Similarity	NPC62844
0.8178	Intermediate Similarity	NPC193361
0.8169	Intermediate Similarity	NPC165837
0.816	Intermediate Similarity	NPC470189
0.816	Intermediate Similarity	NPC40919
0.8143	Intermediate Similarity	NPC475835
0.8116	Intermediate Similarity	NPC470279
0.8104	Intermediate Similarity	NPC470190
0.8102	Intermediate Similarity	NPC187494
0.8018	Intermediate Similarity	NPC319556
0.7926	Intermediate Similarity	NPC207531
0.784	Intermediate Similarity	NPC309498
0.7826	Intermediate Similarity	NPC103230
0.7826	Intermediate Similarity	NPC37473
0.7748	Intermediate Similarity	NPC253314
0.7678	Intermediate Similarity	NPC324245
0.7678	Intermediate Similarity	NPC320748
0.7653	Intermediate Similarity	NPC32451
0.7653	Intermediate Similarity	NPC328559
0.7626	Intermediate Similarity	NPC111732
0.7606	Intermediate Similarity	NPC79223
0.76	Intermediate Similarity	NPC249614
0.7598	Intermediate Similarity	NPC471004
0.7565	Intermediate Similarity	NPC70155
0.7559	Intermediate Similarity	NPC123395
0.7558	Intermediate Similarity	NPC156044
0.7547	Intermediate Similarity	NPC329024
0.7542	Intermediate Similarity	NPC107123
0.7534	Intermediate Similarity	NPC314834
0.75	Intermediate Similarity	NPC109922
0.7475	Intermediate Similarity	NPC191310
0.7465	Intermediate Similarity	NPC25442
0.7465	Intermediate Similarity	NPC12944
0.7455	Intermediate Similarity	NPC141385
0.7453	Intermediate Similarity	NPC135950
0.744	Intermediate Similarity	NPC207851
0.743	Intermediate Similarity	NPC59033
0.743	Intermediate Similarity	NPC317672
0.7397	Intermediate Similarity	NPC315545
0.7397	Intermediate Similarity	NPC314297
0.7395	Intermediate Similarity	NPC103361
0.7389	Intermediate Similarity	NPC140311
0.7381	Intermediate Similarity	NPC44354
0.7379	Intermediate Similarity	NPC317010
0.7375	Intermediate Similarity	NPC476516
0.7364	Intermediate Similarity	NPC470280
0.7354	Intermediate Similarity	NPC317752
0.7352	Intermediate Similarity	NPC315638
0.7352	Intermediate Similarity	NPC313796
0.7352	Intermediate Similarity	NPC313345
0.7352	Intermediate Similarity	NPC314855
0.7336	Intermediate Similarity	NPC235885
0.7327	Intermediate Similarity	NPC155792
0.7325	Intermediate Similarity	NPC106593
0.7309	Intermediate Similarity	NPC318299
0.7306	Intermediate Similarity	NPC477043
0.7293	Intermediate Similarity	NPC473667
0.729	Intermediate Similarity	NPC21483
0.729	Intermediate Similarity	NPC198205
0.7273	Intermediate Similarity	NPC183537
0.7269	Intermediate Similarity	NPC149708
0.7261	Intermediate Similarity	NPC141428
0.726	Intermediate Similarity	NPC317572
0.7238	Intermediate Similarity	NPC282103
0.7238	Intermediate Similarity	NPC15406
0.7237	Intermediate Similarity	NPC54066
0.7231	Intermediate Similarity	NPC134637
0.7227	Intermediate Similarity	NPC314648
0.7227	Intermediate Similarity	NPC210296
0.7222	Intermediate Similarity	NPC198390

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC57797 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	184
0.1-0.2	547
0.2-0.3	710
0.3-0.4	1479
0.4-0.5	3101
0.5-0.6	2394
0.6-0.7	690
0.7-0.8	53
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8319	Intermediate Similarity	NPD8468	Phase 2
0.8049	Intermediate Similarity	NPD5975	Clinical (unspecified phase)
0.803	Intermediate Similarity	NPD8304	Clinical (unspecified phase)
0.7671	Intermediate Similarity	NPD3794	Approved
0.7671	Intermediate Similarity	NPD3795	Approved
0.7628	Intermediate Similarity	NPD7396	Approved
0.7617	Intermediate Similarity	NPD5721	Clinical (unspecified phase)
0.758	Intermediate Similarity	NPD7927	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD5891	Approved
0.7489	Intermediate Similarity	NPD1483	Discontinued
0.7465	Intermediate Similarity	NPD3947	Discontinued
0.7421	Intermediate Similarity	NPD4417	Approved
0.7395	Intermediate Similarity	NPD6661	Clinical (unspecified phase)
0.7387	Intermediate Similarity	NPD7069	Discontinued
0.733	Intermediate Similarity	NPD4506	Discontinued
0.7323	Intermediate Similarity	NPD820	Phase 3
0.7313	Intermediate Similarity	NPD3280	Approved
0.7306	Intermediate Similarity	NPD6987	Phase 1
0.7285	Intermediate Similarity	NPD2509	Approved
0.7285	Intermediate Similarity	NPD2510	Approved
0.7269	Intermediate Similarity	NPD6770	Approved
0.7257	Intermediate Similarity	NPD8327	Clinical (unspecified phase)
0.7257	Intermediate Similarity	NPD8325	Phase 3
0.7257	Intermediate Similarity	NPD8326	Phase 3
0.7255	Intermediate Similarity	NPD485	Clinical (unspecified phase)
0.7232	Intermediate Similarity	NPD6657	Clinical (unspecified phase)
0.7217	Intermediate Similarity	NPD7234	Approved
0.7217	Intermediate Similarity	NPD7233	Approved
0.7212	Intermediate Similarity	NPD3394	Approved
0.7212	Intermediate Similarity	NPD3389	Approved
0.7212	Intermediate Similarity	NPD3393	Approved
0.7195	Intermediate Similarity	NPD7010	Phase 3
0.7182	Intermediate Similarity	NPD2121	Clinical (unspecified phase)
0.7175	Intermediate Similarity	NPD6529	Discontinued
0.7137	Intermediate Similarity	NPD5801	Clinical (unspecified phase)
0.7137	Intermediate Similarity	NPD7708	Approved
0.7111	Intermediate Similarity	NPD5475	Discontinued
0.711	Intermediate Similarity	NPD4987	Clinical (unspecified phase)
0.7094	Intermediate Similarity	NPD6635	Approved
0.7092	Intermediate Similarity	NPD7803	Approved
0.7087	Intermediate Similarity	NPD8479	Phase 2
0.7074	Intermediate Similarity	NPD7878	Phase 2
0.7072	Intermediate Similarity	NPD5901	Discontinued
0.7072	Intermediate Similarity	NPD6323	Clinical (unspecified phase)
0.707	Intermediate Similarity	NPD2336	Approved
0.7051	Intermediate Similarity	NPD4427	Phase 2
0.704	Intermediate Similarity	NPD6732	Clinical (unspecified phase)
0.7033	Intermediate Similarity	NPD6642	Approved
0.7033	Intermediate Similarity	NPD6641	Approved
0.7032	Intermediate Similarity	NPD53	Approved
0.7032	Intermediate Similarity	NPD7778	Approved
0.7032	Intermediate Similarity	NPD7777	Approved
0.7028	Intermediate Similarity	NPD7956	Approved
0.7028	Intermediate Similarity	NPD7955	Approved
0.7023	Intermediate Similarity	NPD8063	Discontinued
0.702	Intermediate Similarity	NPD6525	Clinical (unspecified phase)
0.6983	Remote Similarity	NPD4301	Approved
0.6971	Remote Similarity	NPD7886	Phase 2
0.6971	Remote Similarity	NPD7885	Phase 2
0.697	Remote Similarity	NPD9271	Approved
0.6952	Remote Similarity	NPD5751	Clinical (unspecified phase)
0.6942	Remote Similarity	NPD6790	Phase 1
0.6941	Remote Similarity	NPD2307	Discontinued
0.693	Remote Similarity	NPD4948	Discontinued
0.693	Remote Similarity	NPD5866	Approved
0.69	Remote Similarity	NPD7571	Clinical (unspecified phase)
0.6894	Remote Similarity	NPD3925	Approved
0.6889	Remote Similarity	NPD4862	Clinical (unspecified phase)
0.6888	Remote Similarity	NPD5805	Approved
0.6886	Remote Similarity	NPD7470	Discontinued
0.6883	Remote Similarity	NPD5482	Discontinued
0.6881	Remote Similarity	NPD4376	Phase 3
0.6872	Remote Similarity	NPD7417	Discontinued
0.687	Remote Similarity	NPD7707	Approved
0.6864	Remote Similarity	NPD7061	Clinical (unspecified phase)
0.6849	Remote Similarity	NPD5022	Discontinued
0.6849	Remote Similarity	NPD8052	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD5088	Discontinued
0.6838	Remote Similarity	NPD7862	Clinical (unspecified phase)
0.6837	Remote Similarity	NPD4889	Approved
0.6833	Remote Similarity	NPD4373	Phase 2
0.6833	Remote Similarity	NPD5003	Discontinued
0.683	Remote Similarity	NPD6477	Clinical (unspecified phase)
0.683	Remote Similarity	NPD7187	Phase 2
0.682	Remote Similarity	NPD6962	Phase 2
0.682	Remote Similarity	NPD7688	Phase 1
0.6816	Remote Similarity	NPD4396	Clinical (unspecified phase)
0.6816	Remote Similarity	NPD4600	Approved
0.6816	Remote Similarity	NPD4601	Approved
0.6814	Remote Similarity	NPD7001	Phase 3
0.6814	Remote Similarity	NPD4901	Clinical (unspecified phase)
0.6809	Remote Similarity	NPD6995	Phase 1
0.6804	Remote Similarity	NPD3921	Approved
0.6804	Remote Similarity	NPD3923	Approved
0.6804	Remote Similarity	NPD3922	Approved
0.6804	Remote Similarity	NPD3924	Approved
0.6793	Remote Similarity	NPD8289	Discontinued
0.6789	Remote Similarity	NPD5483	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD8091	Phase 3
0.6784	Remote Similarity	NPD9074	Approved
0.6784	Remote Similarity	NPD9075	Approved
0.6777	Remote Similarity	NPD3006	Discontinued
0.6776	Remote Similarity	NPD3178	Discontinued
0.6773	Remote Similarity	NPD4528	Approved
0.6773	Remote Similarity	NPD4526	Approved
0.6773	Remote Similarity	NPD4529	Approved
0.6771	Remote Similarity	NPD6999	Discontinued
0.6771	Remote Similarity	NPD7000	Clinical (unspecified phase)
0.677	Remote Similarity	NPD2831	Approved
0.6769	Remote Similarity	NPD4900	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD6026	Approved
0.6763	Remote Similarity	NPD1631	Approved
0.6757	Remote Similarity	NPD8485	Approved
0.6754	Remote Similarity	NPD7947	Clinical (unspecified phase)
0.6752	Remote Similarity	NPD7404	Approved
0.675	Remote Similarity	NPD8372	Clinical (unspecified phase)
0.6738	Remote Similarity	NPD4989	Phase 2
0.6738	Remote Similarity	NPD8000	Clinical (unspecified phase)
0.6738	Remote Similarity	NPD3326	Clinical (unspecified phase)
0.6737	Remote Similarity	NPD8356	Approved
0.6732	Remote Similarity	NPD2581	Approved
0.6732	Remote Similarity	NPD2582	Approved
0.6727	Remote Similarity	NPD6665	Discontinued
0.6726	Remote Similarity	NPD6176	Phase 1
0.6724	Remote Similarity	NPD8112	Clinical (unspecified phase)
0.6723	Remote Similarity	NPD5640	Discontinued
0.6718	Remote Similarity	NPD8465	Approved
0.6718	Remote Similarity	NPD8466	Approved
0.6718	Remote Similarity	NPD8467	Approved
0.6712	Remote Similarity	NPD6281	Approved
0.6709	Remote Similarity	NPD7395	Discontinued
0.6708	Remote Similarity	NPD4952	Phase 3
0.6707	Remote Similarity	NPD6716	Phase 1
0.6697	Remote Similarity	NPD6361	Phase 2
0.6697	Remote Similarity	NPD6791	Phase 2
0.6696	Remote Similarity	NPD7998	Clinical (unspecified phase)
0.6695	Remote Similarity	NPD8160	Phase 2
0.6695	Remote Similarity	NPD6292	Clinical (unspecified phase)
0.6695	Remote Similarity	NPD4086	Phase 1
0.6695	Remote Similarity	NPD6553	Clinical (unspecified phase)
0.6694	Remote Similarity	NPD2921	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7957	Phase 1
0.6667	Remote Similarity	NPD7958	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4501	Approved
0.6667	Remote Similarity	NPD6479	Discontinued
0.6667	Remote Similarity	NPD6228	Discontinued
0.6667	Remote Similarity	NPD107	Approved
0.6667	Remote Similarity	NPD4500	Approved
0.6667	Remote Similarity	NPD8486	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD8248	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6276	Discontinued
0.6667	Remote Similarity	NPD5100	Phase 3
0.6653	Remote Similarity	NPD1996	Discontinued
0.6653	Remote Similarity	NPD7426	Phase 1
0.6638	Remote Similarity	NPD3354	Phase 2
0.6638	Remote Similarity	NPD7562	Approved
0.6638	Remote Similarity	NPD4429	Discontinued
0.6638	Remote Similarity	NPD3816	Phase 1
0.6638	Remote Similarity	NPD3815	Phase 1
0.6636	Remote Similarity	NPD8360	Approved
0.6636	Remote Similarity	NPD8435	Approved
0.6636	Remote Similarity	NPD2564	Approved
0.6636	Remote Similarity	NPD8361	Approved
0.6636	Remote Similarity	NPD2565	Phase 2
0.6636	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6635	Remote Similarity	NPD1575	Approved
0.6635	Remote Similarity	NPD1573	Approved
0.6628	Remote Similarity	NPD5450	Discontinued
0.6625	Remote Similarity	NPD8430	Approved
0.6625	Remote Similarity	NPD7268	Clinical (unspecified phase)
0.6625	Remote Similarity	NPD3259	Approved
0.6624	Remote Similarity	NPD6298	Discontinued
0.6623	Remote Similarity	NPD3946	Clinical (unspecified phase)
0.6621	Remote Similarity	NPD6257	Clinical (unspecified phase)
0.662	Remote Similarity	NPD1783	Clinical (unspecified phase)
0.6618	Remote Similarity	NPD1630	Approved
0.6617	Remote Similarity	NPD8460	Approved
0.6617	Remote Similarity	NPD8425	Approved
0.6617	Remote Similarity	NPD8426	Approved
0.6617	Remote Similarity	NPD8459	Approved
0.6615	Remote Similarity	NPD8363	Approved
0.6615	Remote Similarity	NPD8364	Approved
0.6614	Remote Similarity	NPD8101	Phase 3
0.6612	Remote Similarity	NPD8409	Suspended
0.6609	Remote Similarity	NPD8423	Phase 2
0.6609	Remote Similarity	NPD7191	Phase 2
0.6609	Remote Similarity	NPD8399	Phase 1
0.6606	Remote Similarity	NPD8407	Phase 2
0.6599	Remote Similarity	NPD7576	Discontinued
0.6595	Remote Similarity	NPD7703	Clinical (unspecified phase)
0.6592	Remote Similarity	NPD7944	Discontinued
0.6591	Remote Similarity	NPD8429	Approved
0.6591	Remote Similarity	NPD8428	Approved
0.6591	Remote Similarity	NPD8427	Approved
0.6589	Remote Similarity	NPD3238	Discontinued
0.6587	Remote Similarity	NPD2511	Approved
0.6586	Remote Similarity	NPD7967	Discontinued
0.6582	Remote Similarity	NPD5827	Discontinued
0.6581	Remote Similarity	NPD5417	Clinical (unspecified phase)
0.6579	Remote Similarity	NPD5513	Phase 2

Structure

CID57797 OpenBabel06191715392D 57 61 0 0 1 0 0 0 0 0999 V2000 1.0404 3.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6204 2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8045 -3.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 2.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8579 -2.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1696 -0.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4119 -2.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7695 -1.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6234 1.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2032 -0.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1661 1.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5411 1.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 0.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6763 -0.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4221 0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6763 1.7440 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4595 1.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5745 2.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9361 -2.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2479 -0.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9890 -1.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7440 0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7440 0.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6855 -1.3455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3561 -1.3003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3754 0.4906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3455 -0.6855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7189 1.1661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7388 -0.7478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7888 -0.1446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1460 1.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5411 -0.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1460 -0.9218 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9218 0.6763 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5455 -0.1042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9218 0.1460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2032 0.9414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1752 0.8567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4107 -2.9097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5065 1.9557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3488 -3.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9134 0.7027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4980 -1.0759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0361 2.6593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3171 -0.8624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8055 0.3763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 1.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1661 -0.7189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8166 -2.1120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5565 0.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2672 -0.8315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6605 -0.8938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0571 -1.8084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3439 1.5411 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 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 9 36 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 25 1 0 0 0 0 14 39 2 0 0 0 0 15 35 1 0 0 0 0 15 50 1 0 0 0 0 16 37 1 0 0 0 0 16 49 1 0 0 0 0 17 1 1 1 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 2 0 0 0 0 24 34 1 0 0 0 0 25 39 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 6 0 0 0 29 38 1 1 0 0 0 29 53 1 0 0 0 0 30 36 1 1 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 6 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 8 1 6 0 0 0 35 57 1 0 0 0 0 36 38 1 6 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	44584752
ChEMBL	CHEMBL443712
ZINC

Physicochemical Properties

Molecular Weight:	805.28
ALogP:	-1.4086
MLogP:	3.55
XLogP:	1.946
# Rotatable Bonds:	23
Polar Surface Area:	252.75
# H-Bond Aceptor:	19
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	57

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