NPASS Natural Product

Natural Product: NPC217781

Natural Product ID:	NPC217781
Common Name:	Casuarinin
IUPAC Name:
Synonyms:	Casuarinin
Molecular Formula:	C41H28O26
Standard InCHIKey:	MMQXBTULXAEKQE-LVFBLPLOSA-N
Standard InCHI:	InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2/t16-,32-,34-,35+,36+/m1/s1
Canonical SMILES:	O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1COC(=O)c2cc(O)c(c(c2c2c(C(=O)O[C@H]1[C@@H]1OC(=O)c3cc(O)c(c(c3c3c4C(=O)O[C@H]1[C@H](O)c4c(O)c(c3O)O)O)O)cc(O)c(c2O)O)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	TM-MC*
NPO26650	Terminalia chebula	Species	Combretaceae	Eukaryota	TM-MC*
NPO18077	Liquidambar formosana	Species	Altingiaceae	Eukaryota	TCMID*
NPO13199	Syzygium jambos	Species	Myrtaceae	Eukaryota	TCMID*
NPO13106	Rhodomyrtus tomentosa	Species	Myrtaceae	Eukaryota	TCMID*
NPO28778	Eucalyptus viminalis	Species	Myrtaceae	Eukaryota	TCMID*
NPO11213	Terminalia arjuna	Species	Combretaceae	Eukaryota	TCMID*
NPO18674	Juglans regia	Species	Juglandaceae	Eukaryota	TCMID*
NPO1879	Acca sellowiana	Species	Myrtaceae	Eukaryota	TCMID*
NPO3359	Psidium guajava	Species	Myrtaceae	Eukaryota	TCMID*
NPO10597	Fructus syzygii	NA	NA	NA	TCMID*
NPO11213	Terminalia arjuna	Species	Combretaceae	Eukaryota	HerDing*
NPO13106	Rhodomyrtus tomentosa	Species	Myrtaceae	Eukaryota	HerDing*
NPO13199	Syzygium jambos	Species	Myrtaceae	Eukaryota	HerDing*
NPO18077	Liquidambar formosana	Species	Altingiaceae	Eukaryota	HerDing*
NPO18674	Juglans regia	Species	Juglandaceae	Eukaryota	HerDing*
NPO28778	Eucalyptus viminalis	Species	Myrtaceae	Eukaryota	HerDing*
NPO31117	Feijoa sellowiana	NA	NA	NA	HerDing*
NPO3359	Psidium guajava	Species	Myrtaceae	Eukaryota	HerDing*

Biological Activity

Activity Type	# Activity
ED50	5
IC50	1

Activity Type	# Activity
Cell Line	4
Individual Protein	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT326	Individual Protein	Squalene monooxygenase	Rattus norvegicus	IC50	=	32000	nM	11520216
NPT672	Cell Line	TE-671	Homo sapiens	ED50	>	10	ug/ml	1431932
NPT180	Cell Line	HCT-8	Homo sapiens	ED50	>	10	ug/ml	1431932
NPT81	Cell Line	A549	Homo sapiens	ED50	>	10	ug/ml	1431932
NPT91	Cell Line	KB	Homo sapiens	ED50	>	10	ug/ml	1431932
NPT2	Others	Unspecified		ED50	=	2.24	ug/ml	1431932

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 NPC217781 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	332
0.1-0.2	1231
0.2-0.3	2397
0.3-0.4	5404
0.4-0.5	6987
0.5-0.6	3860
0.6-0.7	4471
0.7-0.8	5590
0.8-0.85	480
0.85-0.9	110
0.9-0.95	19
0.95-1	8

Similarity Score	Similarity Level	Natural Product ID
0.9936	High Similarity	NPC142707
0.9936	High Similarity	NPC317671
0.9936	High Similarity	NPC49983
0.9936	High Similarity	NPC26536
0.9873	High Similarity	NPC166851
0.9873	High Similarity	NPC162169
0.9506	High Similarity	NPC47521
0.9503	High Similarity	NPC31034
0.9441	High Similarity	NPC175793
0.9383	High Similarity	NPC43918
0.9383	High Similarity	NPC190204
0.9383	High Similarity	NPC261411
0.9383	High Similarity	NPC470271
0.9383	High Similarity	NPC311389
0.9341	High Similarity	NPC125352
0.9268	High Similarity	NPC470272
0.9212	High Similarity	NPC65333
0.9181	High Similarity	NPC269046
0.9136	High Similarity	NPC14030
0.9136	High Similarity	NPC291957
0.9123	High Similarity	NPC237202
0.9096	High Similarity	NPC100251
0.908	High Similarity	NPC470898
0.9048	High Similarity	NPC472723
0.9042	High Similarity	NPC98583
0.9006	High Similarity	NPC135222
0.9006	High Similarity	NPC474010
0.8947	High Similarity	NPC129533
0.8947	High Similarity	NPC123259
0.8944	High Similarity	NPC247629
0.8944	High Similarity	NPC239019
0.8941	High Similarity	NPC80956
0.8917	High Similarity	NPC142528
0.8889	High Similarity	NPC8940
0.8889	High Similarity	NPC238419
0.8889	High Similarity	NPC172419
0.8844	High Similarity	NPC469650
0.8844	High Similarity	NPC112380
0.8841	High Similarity	NPC266365
0.8834	High Similarity	NPC141331
0.8834	High Similarity	NPC104222
0.8834	High Similarity	NPC114791
0.8834	High Similarity	NPC318826
0.8834	High Similarity	NPC210501
0.8827	High Similarity	NPC134925
0.8793	High Similarity	NPC65489
0.8786	High Similarity	NPC231254
0.878	High Similarity	NPC24627
0.8765	High Similarity	NPC203757
0.8757	High Similarity	NPC477082
0.875	High Similarity	NPC264302
0.875	High Similarity	NPC97924
0.875	High Similarity	NPC40078
0.875	High Similarity	NPC471091
0.8736	High Similarity	NPC111490
0.8736	High Similarity	NPC261623
0.8734	High Similarity	NPC268366
0.8713	High Similarity	NPC297574
0.8712	High Similarity	NPC250436
0.8712	High Similarity	NPC300845
0.8712	High Similarity	NPC104983
0.8712	High Similarity	NPC88803
0.8712	High Similarity	NPC291948
0.8693	High Similarity	NPC472721
0.8693	High Similarity	NPC469652
0.8693	High Similarity	NPC472720
0.8693	High Similarity	NPC93065
0.8693	High Similarity	NPC160543
0.8693	High Similarity	NPC31208
0.8693	High Similarity	NPC472724
0.8686	High Similarity	NPC260521
0.8686	High Similarity	NPC469649
0.8686	High Similarity	NPC269625
0.8683	High Similarity	NPC471788
0.8671	High Similarity	NPC53680
0.8671	High Similarity	NPC208797
0.8671	High Similarity	NPC117668
0.8667	High Similarity	NPC24164
0.8667	High Similarity	NPC174140
0.8663	High Similarity	NPC265380
0.8662	High Similarity	NPC22176
0.8662	High Similarity	NPC121573
0.8662	High Similarity	NPC226738
0.8662	High Similarity	NPC190587
0.8659	High Similarity	NPC68324
0.8659	High Similarity	NPC38779
0.8659	High Similarity	NPC114179
0.8659	High Similarity	NPC289322
0.8659	High Similarity	NPC160512
0.8659	High Similarity	NPC156818
0.8652	High Similarity	NPC476358
0.8642	High Similarity	NPC44260
0.8642	High Similarity	NPC205037
0.8642	High Similarity	NPC61152
0.8642	High Similarity	NPC16024
0.8642	High Similarity	NPC3746
0.8636	High Similarity	NPC477081
0.8636	High Similarity	NPC477083
0.8636	High Similarity	NPC240200
0.8636	High Similarity	NPC290289
0.8636	High Similarity	NPC119094
0.8636	High Similarity	NPC223534
0.8636	High Similarity	NPC173872
0.8636	High Similarity	NPC158214
0.8634	High Similarity	NPC252979
0.8613	High Similarity	NPC198902
0.8613	High Similarity	NPC185275
0.8606	High Similarity	NPC87317
0.8606	High Similarity	NPC471750
0.8605	High Similarity	NPC67629
0.8605	High Similarity	NPC79736
0.8598	High Similarity	NPC318432
0.8588	High Similarity	NPC187632
0.8588	High Similarity	NPC180768
0.858	High Similarity	NPC473818
0.858	High Similarity	NPC227485
0.858	High Similarity	NPC107009
0.8563	High Similarity	NPC476371
0.8563	High Similarity	NPC476372
0.8562	High Similarity	NPC81835
0.8556	High Similarity	NPC189312
0.8555	High Similarity	NPC267549
0.8555	High Similarity	NPC471789
0.8554	High Similarity	NPC53889
0.8538	High Similarity	NPC271848
0.8538	High Similarity	NPC81332
0.8538	High Similarity	NPC262580
0.8538	High Similarity	NPC212038
0.8538	High Similarity	NPC289396
0.8538	High Similarity	NPC477836
0.8531	High Similarity	NPC7839
0.8531	High Similarity	NPC142291
0.8521	High Similarity	NPC477835
0.8521	High Similarity	NPC9309
0.8506	High Similarity	NPC324742
0.8503	High Similarity	NPC177100
0.8503	High Similarity	NPC139540
0.8483	Intermediate Similarity	NPC201814
0.848	Intermediate Similarity	NPC476365
0.8476	Intermediate Similarity	NPC116850
0.8476	Intermediate Similarity	NPC125487
0.8476	Intermediate Similarity	NPC197188
0.8476	Intermediate Similarity	NPC291510
0.8476	Intermediate Similarity	NPC43872
0.8476	Intermediate Similarity	NPC281703
0.8476	Intermediate Similarity	NPC238672
0.8476	Intermediate Similarity	NPC144801
0.8475	Intermediate Similarity	NPC105591
0.8452	Intermediate Similarity	NPC473445
0.8447	Intermediate Similarity	NPC43123
0.8447	Intermediate Similarity	NPC248257
0.8447	Intermediate Similarity	NPC476463
0.8447	Intermediate Similarity	NPC120621
0.8443	Intermediate Similarity	NPC476373
0.843	Intermediate Similarity	NPC472454
0.843	Intermediate Similarity	NPC257667
0.843	Intermediate Similarity	NPC186847
0.843	Intermediate Similarity	NPC4200
0.8421	Intermediate Similarity	NPC149300
0.8421	Intermediate Similarity	NPC95421
0.8421	Intermediate Similarity	NPC198125
0.8421	Intermediate Similarity	NPC300307
0.8421	Intermediate Similarity	NPC475212
0.8415	Intermediate Similarity	NPC474656
0.8412	Intermediate Similarity	NPC320741
0.8412	Intermediate Similarity	NPC171985
0.8412	Intermediate Similarity	NPC13481
0.8412	Intermediate Similarity	NPC207575
0.8412	Intermediate Similarity	NPC224851
0.8409	Intermediate Similarity	NPC132111
0.8408	Intermediate Similarity	NPC105525
0.8408	Intermediate Similarity	NPC75763
0.8408	Intermediate Similarity	NPC225036
0.8408	Intermediate Similarity	NPC12218
0.8405	Intermediate Similarity	NPC140151
0.8402	Intermediate Similarity	NPC67959
0.8402	Intermediate Similarity	NPC45943
0.8402	Intermediate Similarity	NPC291977
0.8402	Intermediate Similarity	NPC469651
0.8395	Intermediate Similarity	NPC42464
0.8395	Intermediate Similarity	NPC221352
0.8395	Intermediate Similarity	NPC92117
0.8383	Intermediate Similarity	NPC267627
0.8383	Intermediate Similarity	NPC166456
0.8383	Intermediate Similarity	NPC7543
0.8383	Intermediate Similarity	NPC98083
0.8383	Intermediate Similarity	NPC40702
0.8383	Intermediate Similarity	NPC37502
0.8383	Intermediate Similarity	NPC94220
0.8383	Intermediate Similarity	NPC24339
0.8382	Intermediate Similarity	NPC473550
0.8382	Intermediate Similarity	NPC263119
0.8382	Intermediate Similarity	NPC166674
0.8382	Intermediate Similarity	NPC46640
0.8382	Intermediate Similarity	NPC34436
0.8382	Intermediate Similarity	NPC219600
0.8373	Intermediate Similarity	NPC165483
0.8372	Intermediate Similarity	NPC181778
0.8372	Intermediate Similarity	NPC313304
0.8371	Intermediate Similarity	NPC179947

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC217781 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	341
0.1-0.2	879
0.2-0.3	1718
0.3-0.4	2767
0.4-0.5	1981
0.5-0.6	1003
0.6-0.7	331
0.7-0.8	130
0.8-0.85	9
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8757	High Similarity	NPD7993	Clinical (unspecified phase)
0.8712	High Similarity	NPD4868	Clinical (unspecified phase)
0.8421	Intermediate Similarity	NPD5844	Phase 1
0.8253	Intermediate Similarity	NPD1465	Phase 2
0.8235	Intermediate Similarity	NPD6232	Discontinued
0.8156	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8092	Intermediate Similarity	NPD7473	Discontinued
0.807	Intermediate Similarity	NPD6959	Discontinued
0.8035	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8035	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8035	Intermediate Similarity	NPD6166	Phase 2
0.7978	Intermediate Similarity	NPD8313	Approved
0.7978	Intermediate Similarity	NPD8312	Approved
0.7964	Intermediate Similarity	NPD4380	Phase 2
0.7931	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7929	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7927	Intermediate Similarity	NPD7390	Discontinued
0.7914	Intermediate Similarity	NPD6190	Approved
0.7911	Intermediate Similarity	NPD230	Phase 1
0.7906	Intermediate Similarity	NPD8151	Discontinued
0.7841	Intermediate Similarity	NPD7228	Approved
0.7824	Intermediate Similarity	NPD7819	Suspended
0.7772	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7765	Intermediate Similarity	NPD1934	Approved
0.7753	Intermediate Similarity	NPD7472	Approved
0.7753	Intermediate Similarity	NPD7074	Phase 3
0.7747	Intermediate Similarity	NPD8150	Discontinued
0.7746	Intermediate Similarity	NPD6234	Discontinued
0.774	Intermediate Similarity	NPD3818	Discontinued
0.7733	Intermediate Similarity	NPD7768	Phase 2
0.7722	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7719	Intermediate Similarity	NPD8455	Phase 2
0.7709	Intermediate Similarity	NPD6797	Phase 2
0.7697	Intermediate Similarity	NPD7054	Approved
0.7688	Intermediate Similarity	NPD7075	Discontinued
0.7667	Intermediate Similarity	NPD7251	Discontinued
0.7661	Intermediate Similarity	NPD37	Approved
0.763	Intermediate Similarity	NPD4967	Phase 2
0.763	Intermediate Similarity	NPD4965	Approved
0.763	Intermediate Similarity	NPD4966	Approved
0.7624	Intermediate Similarity	NPD7808	Phase 3
0.7607	Intermediate Similarity	NPD5405	Approved
0.7607	Intermediate Similarity	NPD5406	Approved
0.7607	Intermediate Similarity	NPD5404	Approved
0.7607	Intermediate Similarity	NPD5408	Approved
0.7602	Intermediate Similarity	NPD7411	Suspended
0.7596	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD3749	Approved
0.7586	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7572	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.753	Intermediate Similarity	NPD8166	Discontinued
0.7514	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7514	Intermediate Similarity	NPD2801	Approved
0.75	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD5494	Approved
0.7485	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7473	Intermediate Similarity	NPD6559	Discontinued
0.7473	Intermediate Similarity	NPD7240	Approved
0.7471	Intermediate Similarity	NPD3817	Phase 2
0.7458	Intermediate Similarity	NPD7199	Phase 2
0.7457	Intermediate Similarity	NPD6801	Discontinued
0.7456	Intermediate Similarity	NPD2533	Approved
0.7456	Intermediate Similarity	NPD2534	Approved
0.7456	Intermediate Similarity	NPD2532	Approved
0.7429	Intermediate Similarity	NPD3882	Suspended
0.7425	Intermediate Similarity	NPD3750	Approved
0.7407	Intermediate Similarity	NPD943	Approved
0.7396	Intermediate Similarity	NPD1511	Approved
0.7391	Intermediate Similarity	NPD3764	Approved
0.7377	Intermediate Similarity	NPD7685	Pre-registration
0.7371	Intermediate Similarity	NPD5402	Approved
0.7368	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7349	Intermediate Similarity	NPD7266	Discontinued
0.7348	Intermediate Similarity	NPD3751	Discontinued
0.7333	Intermediate Similarity	NPD8319	Approved
0.7333	Intermediate Similarity	NPD8320	Phase 1
0.7333	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD9269	Phase 2
0.7321	Intermediate Similarity	NPD7003	Approved
0.7318	Intermediate Similarity	NPD3787	Discontinued
0.7316	Intermediate Similarity	NPD6534	Approved
0.7316	Intermediate Similarity	NPD6535	Approved
0.731	Intermediate Similarity	NPD1512	Approved
0.7305	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7292	Intermediate Similarity	NPD7700	Phase 2
0.7292	Intermediate Similarity	NPD7699	Phase 2
0.7282	Intermediate Similarity	NPD7435	Discontinued
0.7278	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7262	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7251	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7251	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7245	Intermediate Similarity	NPD7870	Phase 2
0.7245	Intermediate Similarity	NPD7871	Phase 2
0.7229	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD4628	Phase 3
0.7216	Intermediate Similarity	NPD6777	Approved
0.7216	Intermediate Similarity	NPD6780	Approved
0.7216	Intermediate Similarity	NPD6776	Approved
0.7216	Intermediate Similarity	NPD6781	Approved
0.7216	Intermediate Similarity	NPD6779	Approved
0.7216	Intermediate Similarity	NPD6782	Approved
0.7216	Intermediate Similarity	NPD6778	Approved
0.7202	Intermediate Similarity	NPD1549	Phase 2
0.72	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD7783	Phase 2
0.7195	Intermediate Similarity	NPD1613	Approved
0.7195	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7184	Intermediate Similarity	NPD7458	Discontinued
0.7168	Intermediate Similarity	NPD5403	Approved
0.7151	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.715	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.715	Intermediate Similarity	NPD7874	Approved
0.7143	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7127	Intermediate Similarity	NPD7229	Phase 3
0.7126	Intermediate Similarity	NPD3748	Approved
0.7126	Intermediate Similarity	NPD1653	Approved
0.7126	Intermediate Similarity	NPD1510	Phase 2
0.7107	Intermediate Similarity	NPD7696	Phase 3
0.7107	Intermediate Similarity	NPD7697	Approved
0.7107	Intermediate Similarity	NPD7680	Approved
0.7107	Intermediate Similarity	NPD7698	Approved
0.7093	Intermediate Similarity	NPD6799	Approved
0.7093	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD3226	Approved
0.7083	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD2935	Discontinued
0.7083	Intermediate Similarity	NPD6212	Phase 3
0.7083	Intermediate Similarity	NPD6213	Phase 3
0.7077	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7072	Intermediate Similarity	NPD8127	Discontinued
0.707	Intermediate Similarity	NPD9268	Approved
0.7065	Intermediate Similarity	NPD7177	Discontinued
0.7052	Intermediate Similarity	NPD5401	Approved
0.705	Intermediate Similarity	NPD7701	Phase 2
0.7045	Intermediate Similarity	NPD6599	Discontinued
0.7033	Intermediate Similarity	NPD5711	Approved
0.7033	Intermediate Similarity	NPD5710	Approved
0.7012	Intermediate Similarity	NPD3027	Phase 3
0.7	Intermediate Similarity	NPD8434	Phase 2
0.6994	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6974	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6971	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.697	Remote Similarity	NPD6823	Phase 2
0.6961	Remote Similarity	NPD919	Approved
0.6951	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD7801	Approved
0.6919	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD6273	Approved
0.6902	Remote Similarity	NPD5242	Approved
0.6902	Remote Similarity	NPD3926	Phase 2
0.6889	Remote Similarity	NPD5353	Approved
0.6886	Remote Similarity	NPD1240	Approved
0.6882	Remote Similarity	NPD2796	Approved
0.6869	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD2346	Discontinued
0.6806	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6805	Remote Similarity	NPD1607	Approved
0.6798	Remote Similarity	NPD3455	Phase 2
0.6793	Remote Similarity	NPD1247	Approved
0.6792	Remote Similarity	NPD9545	Approved
0.6784	Remote Similarity	NPD1551	Phase 2
0.6782	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.678	Remote Similarity	NPD920	Approved
0.6772	Remote Similarity	NPD5953	Discontinued
0.6768	Remote Similarity	NPD1470	Approved
0.6761	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD4160	Clinical (unspecified phase)
0.6753	Remote Similarity	NPD4287	Approved
0.6747	Remote Similarity	NPD4908	Phase 1
0.6724	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6722	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD7008	Discontinued
0.6703	Remote Similarity	NPD4288	Approved
0.6702	Remote Similarity	NPD7549	Discontinued
0.6687	Remote Similarity	NPD9494	Approved
0.6686	Remote Similarity	NPD4060	Phase 1
0.6686	Remote Similarity	NPD6099	Approved
0.6686	Remote Similarity	NPD6100	Approved
0.6686	Remote Similarity	NPD2438	Suspended
0.6667	Remote Similarity	NPD6674	Discontinued
0.6667	Remote Similarity	NPD6798	Discontinued
0.6667	Remote Similarity	NPD1164	Approved
0.6667	Remote Similarity	NPD2800	Approved
0.6667	Remote Similarity	NPD1243	Approved
0.6667	Remote Similarity	NPD7286	Phase 2
0.6648	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD447	Suspended
0.6647	Remote Similarity	NPD5124	Phase 1
0.6647	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6634	Remote Similarity	NPD7585	Approved
0.663	Remote Similarity	NPD6386	Approved
0.663	Remote Similarity	NPD6385	Approved
0.6628	Remote Similarity	NPD2799	Discontinued
0.6626	Remote Similarity	NPD1201	Approved
0.6607	Remote Similarity	NPD4625	Phase 3

Structure

CID217781 OpenBabel06191716012D 67 74 0 0 1 0 0 0 0 0999 V2000 -3.0054 2.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0689 4.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2513 1.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2075 -2.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4263 2.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9018 1.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1165 3.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4367 1.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2075 -1.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2278 1.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8466 3.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9102 4.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1609 1.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0736 -2.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3744 2.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2117 1.2153 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5318 0.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0736 -0.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 0.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1945 -0.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7964 -1.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9352 -1.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7990 4.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2560 0.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9396 -2.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1239 2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4414 -0.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9396 -1.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9253 1.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6883 -0.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0603 -1.4998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4586 -1.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0224 0.2334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8098 -0.8378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0270 0.1384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2753 2.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8186 1.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2087 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2323 1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1599 -0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7354 2.8373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8626 5.7515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9755 1.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0736 -3.8226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5730 3.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6403 4.8350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1656 -0.1845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8056 -2.8226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0720 2.4231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5365 -1.3446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8056 -0.8226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6748 0.4629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6732 -0.6836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6282 -2.9988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 -2.4172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2081 -2.3336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3864 3.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3986 2.6623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8816 -2.2200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0151 2.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6774 0.7449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8736 2.1748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3229 1.6736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3941 -0.6949 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 -0.6289 1.0557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 12 2 0 0 0 0 3 8 2 0 0 0 0 3 13 1 0 0 0 0 4 9 2 0 0 0 0 4 14 1 0 0 0 0 5 10 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 63 1 0 0 0 0 7 37 1 0 0 0 0 8 17 1 0 0 0 0 8 38 1 0 0 0 0 9 18 1 0 0 0 0 9 39 1 0 0 0 0 10 19 1 0 0 0 0 10 40 1 0 0 0 0 11 23 2 0 0 0 0 11 42 1 0 0 0 0 12 23 1 0 0 0 0 12 43 1 0 0 0 0 13 24 2 0 0 0 0 13 44 1 0 0 0 0 14 25 2 0 0 0 0 14 45 1 0 0 0 0 15 26 2 0 0 0 0 15 46 1 0 0 0 0 16 34 1 0 0 0 0 16 64 1 1 0 0 0 17 18 1 0 0 0 0 17 27 2 0 0 0 0 18 28 2 0 0 0 0 19 20 1 0 0 0 0 19 29 2 0 0 0 0 20 21 2 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 31 2 0 0 0 0 22 32 1 0 0 0 0 23 47 1 0 0 0 0 24 27 1 0 0 0 0 24 48 1 0 0 0 0 25 28 1 0 0 0 0 25 49 1 0 0 0 0 26 29 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 33 2 0 0 0 0 30 54 1 0 0 0 0 31 33 1 0 0 0 0 31 55 1 0 0 0 0 32 35 1 0 0 0 0 32 56 1 1 0 0 0 33 57 1 0 0 0 0 34 36 1 0 0 0 0 34 65 1 6 0 0 0 35 36 1 0 0 0 0 35 66 1 6 0 0 0 36 67 1 6 0 0 0 37 58 2 0 0 0 0 37 64 1 0 0 0 0 38 59 2 0 0 0 0 38 63 1 0 0 0 0 39 60 2 0 0 0 0 39 65 1 0 0 0 0 40 61 2 0 0 0 0 40 67 1 0 0 0 0 41 62 2 0 0 0 0 41 66 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	13834145
ChEMBL	CHEMBL507387
ZINC

Physicochemical Properties

Molecular Weight:	936.09
ALogP:	-8.0607
MLogP:	3.11
XLogP:	-1.934
# Rotatable Bonds:	20
Polar Surface Area:	455.18
# H-Bond Aceptor:	11
# H-Bond Donor:	16
# Rings:	7
# Heavy Atoms:	67

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