NPASS Natural Product

Natural Product: NPC64425

Natural Product ID:	NPC64425
Common Name:	2''-Acetylapaeonoside
IUPAC Name:	[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl] acetate
Synonyms:	2'-Acetylapaeonoside
Molecular Formula:	C29H32O17
Standard InCHIKey:	UNCGSIXTLZAFKK-RXRZWAIISA-N
Standard InCHI:	InChI=1S/C29H32O17/c1-10(32)41-27-23(39)20(36)17(9-31)45-29(27)46-26-21(37)18-14(34)6-13(42-28-24(40)22(38)19(35)16(8-30)44-28)7-15(18)43-25(26)11-2-4-12(33)5-3-11/h2-7,16-17,19-20,22-24,27-31,33-36,38-40H,8-9H2,1H3/t16-,17-,19-,20-,22+,23+,24-,27-,28-,29+/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2OC(=O)C)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)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
NPO31221	Delphinium staphisagria	Species	Ranunculaceae	Eukaryota	Aerial parts			PMID[21466157]

Biological Activity

Activity Type	# Activity
IC50	2
Others	4

Activity Type	# Activity
Cell Line	1
Organism	4
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	IC50	=	21700	nM	21466157
NPT189	Cell Line	Vero	Chlorocebus aethiops	IC50	=	1000000	nM	21466157
NPT2	Others	Unspecified		Ratio IC50	=	46.1		21466157
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	Inhibition	=	85	%	21466157
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	Activity	=	77	%	21466157
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	Activity	=	23	%	21466157

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 NPC64425 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	281
0.1-0.2	1164
0.2-0.3	2571
0.3-0.4	5596
0.4-0.5	6704
0.5-0.6	3987
0.6-0.7	3995
0.7-0.8	4192
0.8-0.85	1574
0.85-0.9	427
0.9-0.95	295
0.95-1	103

Similarity Score	Similarity Level	Natural Product ID
0.9811	High Similarity	NPC175429
0.9811	High Similarity	NPC277532
0.9811	High Similarity	NPC209550
0.9811	High Similarity	NPC138990
0.9808	High Similarity	NPC240306
0.9808	High Similarity	NPC298171
0.975	High Similarity	NPC474522
0.9747	High Similarity	NPC476470
0.9747	High Similarity	NPC221342
0.9747	High Similarity	NPC256188
0.9747	High Similarity	NPC142142
0.9747	High Similarity	NPC477613
0.9747	High Similarity	NPC186816
0.9747	High Similarity	NPC203145
0.9747	High Similarity	NPC32641
0.9747	High Similarity	NPC189564
0.9747	High Similarity	NPC12013
0.9747	High Similarity	NPC11432
0.9744	High Similarity	NPC265885
0.9744	High Similarity	NPC85707
0.9744	High Similarity	NPC101636
0.9744	High Similarity	NPC116458
0.9744	High Similarity	NPC253788
0.9744	High Similarity	NPC170052
0.9744	High Similarity	NPC181465
0.9744	High Similarity	NPC259957
0.9744	High Similarity	NPC163242
0.9744	High Similarity	NPC129217
0.9744	High Similarity	NPC246943
0.9744	High Similarity	NPC476215
0.9744	High Similarity	NPC215710
0.9744	High Similarity	NPC224530
0.9744	High Similarity	NPC139320
0.9744	High Similarity	NPC48093
0.9744	High Similarity	NPC473438
0.9744	High Similarity	NPC173582
0.9744	High Similarity	NPC64305
0.9744	High Similarity	NPC276377
0.9744	High Similarity	NPC159579
0.9744	High Similarity	NPC216496
0.9744	High Similarity	NPC249281
0.9744	High Similarity	NPC135846
0.9744	High Similarity	NPC297987
0.9688	High Similarity	NPC470712
0.9688	High Similarity	NPC164704
0.9684	High Similarity	NPC287889
0.9684	High Similarity	NPC76831
0.9684	High Similarity	NPC292929
0.9684	High Similarity	NPC135358
0.9684	High Similarity	NPC289667
0.9682	High Similarity	NPC27942
0.9679	High Similarity	NPC304741
0.9679	High Similarity	NPC136761
0.9679	High Similarity	NPC471079
0.9679	High Similarity	NPC470405
0.9679	High Similarity	NPC187379
0.9627	High Similarity	NPC470715
0.9627	High Similarity	NPC470714
0.9627	High Similarity	NPC470716
0.9623	High Similarity	NPC68592
0.9623	High Similarity	NPC298666
0.9623	High Similarity	NPC262222
0.962	High Similarity	NPC121703
0.9618	High Similarity	NPC282169
0.9615	High Similarity	NPC41121
0.9615	High Similarity	NPC138811
0.9615	High Similarity	NPC473634
0.9615	High Similarity	NPC104677
0.9615	High Similarity	NPC320283
0.9615	High Similarity	NPC22062
0.9615	High Similarity	NPC472459
0.9615	High Similarity	NPC111929
0.9571	High Similarity	NPC89127
0.9571	High Similarity	NPC231787
0.9571	High Similarity	NPC471669
0.956	High Similarity	NPC129264
0.956	High Similarity	NPC19240
0.956	High Similarity	NPC139060
0.956	High Similarity	NPC72016
0.956	High Similarity	NPC85751
0.956	High Similarity	NPC205824
0.9557	High Similarity	NPC475382
0.9557	High Similarity	NPC244875
0.9554	High Similarity	NPC473623
0.9554	High Similarity	NPC153342
0.9551	High Similarity	NPC108831
0.9551	High Similarity	NPC129827
0.9551	High Similarity	NPC473512
0.9551	High Similarity	NPC65003
0.9551	High Similarity	NPC78263
0.9551	High Similarity	NPC133671
0.9551	High Similarity	NPC135391
0.9551	High Similarity	NPC197304
0.9551	High Similarity	NPC77672
0.9551	High Similarity	NPC54802
0.9551	High Similarity	NPC182634
0.9551	High Similarity	NPC44931
0.9512	High Similarity	NPC173837
0.9506	High Similarity	NPC221288
0.9506	High Similarity	NPC11847
0.9506	High Similarity	NPC101399
0.9506	High Similarity	NPC217822
0.9503	High Similarity	NPC5319
0.9497	High Similarity	NPC80068
0.9497	High Similarity	NPC311850
0.9497	High Similarity	NPC473644
0.9494	High Similarity	NPC470125
0.9487	High Similarity	NPC307938
0.9487	High Similarity	NPC295613
0.9487	High Similarity	NPC323593
0.9487	High Similarity	NPC203500
0.9487	High Similarity	NPC473657
0.9451	High Similarity	NPC473862
0.9444	High Similarity	NPC469344
0.9444	High Similarity	NPC188815
0.9444	High Similarity	NPC96605
0.9444	High Similarity	NPC92815
0.9444	High Similarity	NPC280642
0.9444	High Similarity	NPC218161
0.9434	High Similarity	NPC150164
0.943	High Similarity	NPC142860
0.943	High Similarity	NPC97285
0.943	High Similarity	NPC321478
0.943	High Similarity	NPC246469
0.943	High Similarity	NPC271270
0.9423	High Similarity	NPC27408
0.9423	High Similarity	NPC95090
0.939	High Similarity	NPC16194
0.939	High Similarity	NPC294815
0.939	High Similarity	NPC19108
0.939	High Similarity	NPC220173
0.939	High Similarity	NPC253685
0.939	High Similarity	NPC476472
0.939	High Similarity	NPC473327
0.9387	High Similarity	NPC155877
0.9387	High Similarity	NPC203259
0.9387	High Similarity	NPC471725
0.9387	High Similarity	NPC471748
0.9387	High Similarity	NPC176740
0.9387	High Similarity	NPC134532
0.9387	High Similarity	NPC33054
0.9375	High Similarity	NPC124155
0.9375	High Similarity	NPC66087
0.9375	High Similarity	NPC179198
0.9375	High Similarity	NPC257566
0.9375	High Similarity	NPC278419
0.9371	High Similarity	NPC477628
0.9371	High Similarity	NPC303913
0.9371	High Similarity	NPC270675
0.9371	High Similarity	NPC210961
0.9371	High Similarity	NPC472994
0.9371	High Similarity	NPC477629
0.9371	High Similarity	NPC195685
0.9371	High Similarity	NPC473516
0.9363	High Similarity	NPC206378
0.9363	High Similarity	NPC127406
0.9359	High Similarity	NPC143851
0.9359	High Similarity	NPC210003
0.9359	High Similarity	NPC39360
0.9359	High Similarity	NPC83283
0.9359	High Similarity	NPC29763
0.9341	High Similarity	NPC470449
0.9341	High Similarity	NPC470445
0.9341	High Similarity	NPC470447
0.9341	High Similarity	NPC162394
0.9341	High Similarity	NPC156785
0.9341	High Similarity	NPC241781
0.9341	High Similarity	NPC470446
0.9333	High Similarity	NPC292019
0.9333	High Similarity	NPC48984
0.9333	High Similarity	NPC14187
0.9333	High Similarity	NPC202908
0.9333	High Similarity	NPC122467
0.9325	High Similarity	NPC136042
0.9325	High Similarity	NPC199079
0.9325	High Similarity	NPC67326
0.9325	High Similarity	NPC244776
0.9325	High Similarity	NPC210808
0.9325	High Similarity	NPC67105
0.9325	High Similarity	NPC116864
0.9325	High Similarity	NPC254855
0.9325	High Similarity	NPC95866
0.9325	High Similarity	NPC156869
0.9325	High Similarity	NPC29958
0.9325	High Similarity	NPC259896
0.9325	High Similarity	NPC255157
0.9313	High Similarity	NPC190450
0.9313	High Similarity	NPC44947
0.9313	High Similarity	NPC259834
0.9313	High Similarity	NPC472876
0.9313	High Similarity	NPC131745
0.9304	High Similarity	NPC288084
0.9304	High Similarity	NPC43638
0.9304	High Similarity	NPC117478
0.9304	High Similarity	NPC6985
0.9304	High Similarity	NPC60966
0.9299	High Similarity	NPC97052
0.9299	High Similarity	NPC169248
0.9299	High Similarity	NPC26195
0.9299	High Similarity	NPC39351

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC64425 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	298
0.1-0.2	830
0.2-0.3	1740
0.3-0.4	2602
0.4-0.5	2025
0.5-0.6	1118
0.6-0.7	372
0.7-0.8	133
0.8-0.85	22
0.85-0.9	13
0.9-0.95	7
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9503	High Similarity	NPD7804	Clinical (unspecified phase)
0.9448	High Similarity	NPD7251	Discontinued
0.939	High Similarity	NPD7808	Phase 3
0.9387	High Similarity	NPD6797	Phase 2
0.9207	High Similarity	NPD7472	Approved
0.9182	High Similarity	NPD4381	Clinical (unspecified phase)
0.9146	High Similarity	NPD7054	Approved
0.9042	High Similarity	NPD4338	Clinical (unspecified phase)
0.8976	High Similarity	NPD7074	Phase 3
0.8944	High Similarity	NPD7075	Discontinued
0.8812	High Similarity	NPD6801	Discontinued
0.8758	High Similarity	NPD7096	Clinical (unspecified phase)
0.8734	High Similarity	NPD5403	Approved
0.8662	High Similarity	NPD6799	Approved
0.8623	High Similarity	NPD6168	Clinical (unspecified phase)
0.8623	High Similarity	NPD6167	Clinical (unspecified phase)
0.8623	High Similarity	NPD6166	Phase 2
0.8608	High Similarity	NPD5401	Approved
0.8589	High Similarity	NPD3817	Phase 2
0.8571	High Similarity	NPD4380	Phase 2
0.8521	High Similarity	NPD3818	Discontinued
0.8476	Intermediate Similarity	NPD5402	Approved
0.8375	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8344	Intermediate Similarity	NPD6599	Discontinued
0.8324	Intermediate Similarity	NPD6559	Discontinued
0.8315	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8293	Intermediate Similarity	NPD7411	Suspended
0.828	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.828	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8266	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8242	Intermediate Similarity	NPD1934	Approved
0.8228	Intermediate Similarity	NPD1549	Phase 2
0.8193	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8144	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8125	Intermediate Similarity	NPD8312	Approved
0.8125	Intermediate Similarity	NPD8313	Approved
0.8098	Intermediate Similarity	NPD1512	Approved
0.8095	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8095	Intermediate Similarity	NPD3882	Suspended
0.8084	Intermediate Similarity	NPD8455	Phase 2
0.8084	Intermediate Similarity	NPD2801	Approved
0.8084	Intermediate Similarity	NPD7819	Suspended
0.8037	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7987	Intermediate Similarity	NPD2796	Approved
0.7977	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7975	Intermediate Similarity	NPD1511	Approved
0.7935	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7925	Intermediate Similarity	NPD1510	Phase 2
0.7907	Intermediate Similarity	NPD6959	Discontinued
0.7901	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7886	Intermediate Similarity	NPD3751	Discontinued
0.7885	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7872	Intermediate Similarity	NPD7435	Discontinued
0.7861	Intermediate Similarity	NPD3787	Discontinued
0.7791	Intermediate Similarity	NPD3750	Approved
0.7785	Intermediate Similarity	NPD1240	Approved
0.7778	Intermediate Similarity	NPD7768	Phase 2
0.776	Intermediate Similarity	NPD8151	Discontinued
0.7749	Intermediate Similarity	NPD7584	Approved
0.7688	Intermediate Similarity	NPD1607	Approved
0.7684	Intermediate Similarity	NPD7228	Approved
0.7683	Intermediate Similarity	NPD4628	Phase 3
0.7679	Intermediate Similarity	NPD1653	Approved
0.767	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7669	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7654	Intermediate Similarity	NPD1551	Phase 2
0.7644	Intermediate Similarity	NPD5494	Approved
0.764	Intermediate Similarity	NPD5844	Phase 1
0.763	Intermediate Similarity	NPD3749	Approved
0.7629	Intermediate Similarity	NPD7874	Approved
0.7629	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7627	Intermediate Similarity	NPD7473	Discontinued
0.7622	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7619	Intermediate Similarity	NPD6776	Approved
0.7619	Intermediate Similarity	NPD6779	Approved
0.7619	Intermediate Similarity	NPD6777	Approved
0.7619	Intermediate Similarity	NPD6780	Approved
0.7619	Intermediate Similarity	NPD6782	Approved
0.7619	Intermediate Similarity	NPD6778	Approved
0.7619	Intermediate Similarity	NPD6781	Approved
0.7614	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7611	Intermediate Similarity	NPD7685	Pre-registration
0.7592	Intermediate Similarity	NPD7698	Approved
0.7592	Intermediate Similarity	NPD7696	Phase 3
0.7592	Intermediate Similarity	NPD7697	Approved
0.759	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.759	Intermediate Similarity	NPD7783	Phase 2
0.7558	Intermediate Similarity	NPD1465	Phase 2
0.7557	Intermediate Similarity	NPD6232	Discontinued
0.7552	Intermediate Similarity	NPD8320	Phase 1
0.7552	Intermediate Similarity	NPD8319	Approved
0.7547	Intermediate Similarity	NPD6798	Discontinued
0.7532	Intermediate Similarity	NPD6832	Phase 2
0.7529	Intermediate Similarity	NPD7458	Discontinued
0.7526	Intermediate Similarity	NPD7585	Approved
0.7526	Intermediate Similarity	NPD7701	Phase 2
0.7516	Intermediate Similarity	NPD1933	Approved
0.7515	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7266	Discontinued
0.75	Intermediate Similarity	NPD6233	Phase 2
0.75	Intermediate Similarity	NPD7199	Phase 2
0.7486	Intermediate Similarity	NPD919	Approved
0.7485	Intermediate Similarity	NPD7033	Discontinued
0.7485	Intermediate Similarity	NPD3748	Approved
0.7474	Intermediate Similarity	NPD7583	Approved
0.7461	Intermediate Similarity	NPD7870	Phase 2
0.7461	Intermediate Similarity	NPD7871	Phase 2
0.7446	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7444	Intermediate Similarity	NPD7286	Phase 2
0.7421	Intermediate Similarity	NPD7699	Phase 2
0.7421	Intermediate Similarity	NPD7700	Phase 2
0.7419	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7418	Intermediate Similarity	NPD7240	Approved
0.7412	Intermediate Similarity	NPD920	Approved
0.741	Intermediate Similarity	NPD1652	Phase 2
0.7407	Intermediate Similarity	NPD6355	Discontinued
0.7405	Intermediate Similarity	NPD8434	Phase 2
0.7363	Intermediate Similarity	NPD5953	Discontinued
0.7354	Intermediate Similarity	NPD6535	Approved
0.7354	Intermediate Similarity	NPD6534	Approved
0.7342	Intermediate Similarity	NPD1203	Approved
0.7333	Intermediate Similarity	NPD2935	Discontinued
0.7323	Intermediate Similarity	NPD7801	Approved
0.7321	Intermediate Similarity	NPD6190	Approved
0.7312	Intermediate Similarity	NPD8150	Discontinued
0.7308	Intermediate Similarity	NPD1091	Approved
0.7305	Intermediate Similarity	NPD1243	Approved
0.7301	Intermediate Similarity	NPD5124	Phase 1
0.7301	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7299	Intermediate Similarity	NPD37	Approved
0.7294	Intermediate Similarity	NPD2533	Approved
0.7294	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7294	Intermediate Similarity	NPD2534	Approved
0.7294	Intermediate Similarity	NPD2532	Approved
0.7288	Intermediate Similarity	NPD6234	Discontinued
0.7278	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD4967	Phase 2
0.7273	Intermediate Similarity	NPD4965	Approved
0.7273	Intermediate Similarity	NPD4966	Approved
0.7268	Intermediate Similarity	NPD6823	Phase 2
0.7256	Intermediate Similarity	NPD6651	Approved
0.7255	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD2313	Discontinued
0.7222	Intermediate Similarity	NPD3268	Approved
0.7212	Intermediate Similarity	NPD7097	Phase 1
0.7207	Intermediate Similarity	NPD1247	Approved
0.7202	Intermediate Similarity	NPD2800	Approved
0.7197	Intermediate Similarity	NPD422	Phase 1
0.7193	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7189	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD4062	Phase 3
0.7173	Intermediate Similarity	NPD4363	Phase 3
0.7173	Intermediate Similarity	NPD4360	Phase 2
0.717	Intermediate Similarity	NPD3225	Approved
0.7169	Intermediate Similarity	NPD2799	Discontinued
0.7152	Intermediate Similarity	NPD9717	Approved
0.7134	Intermediate Similarity	NPD1613	Approved
0.7134	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7127	Intermediate Similarity	NPD3926	Phase 2
0.7126	Intermediate Similarity	NPD3226	Approved
0.7125	Intermediate Similarity	NPD2797	Approved
0.7118	Intermediate Similarity	NPD2354	Approved
0.7118	Intermediate Similarity	NPD3887	Approved
0.7099	Intermediate Similarity	NPD4908	Phase 1
0.7091	Intermediate Similarity	NPD4340	Discontinued
0.7091	Intermediate Similarity	NPD230	Phase 1
0.7089	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD2798	Approved
0.7059	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD1548	Phase 1
0.7024	Intermediate Similarity	NPD6100	Approved
0.7024	Intermediate Similarity	NPD6099	Approved
0.7012	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD6844	Discontinued
0.6988	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD447	Suspended
0.6982	Remote Similarity	NPD2346	Discontinued
0.6982	Remote Similarity	NPD2344	Approved
0.6964	Remote Similarity	NPD4308	Phase 3
0.6961	Remote Similarity	NPD7930	Approved
0.6954	Remote Similarity	NPD5049	Phase 3
0.6943	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD9545	Approved
0.6943	Remote Similarity	NPD6213	Phase 3
0.6943	Remote Similarity	NPD6212	Phase 3
0.6939	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6936	Remote Similarity	NPD7390	Discontinued
0.6932	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD4060	Phase 1
0.6928	Remote Similarity	NPD943	Approved
0.6927	Remote Similarity	NPD4288	Approved
0.6914	Remote Similarity	NPD3266	Approved
0.6914	Remote Similarity	NPD3267	Approved
0.689	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6885	Remote Similarity	NPD5711	Approved
0.6885	Remote Similarity	NPD5710	Approved
0.6884	Remote Similarity	NPD7680	Approved
0.6882	Remote Similarity	NPD2353	Approved

Structure

CID64425 OpenBabel06191715402D 46 50 0 0 1 0 0 0 0 0999 V2000 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6603 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 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 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 11 2 0 0 0 0 3 5 2 0 0 0 0 3 11 1 0 0 0 0 4 12 2 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 7 13 1 0 0 0 0 7 15 2 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 2 0 0 0 0 10 41 1 0 0 0 0 11 25 1 0 0 0 0 12 33 1 0 0 0 0 13 42 1 0 0 0 0 14 18 2 0 0 0 0 14 34 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 16 8 1 6 0 0 0 16 19 1 0 0 0 0 16 44 1 0 0 0 0 17 9 1 6 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 35 1 1 0 0 0 20 23 1 0 0 0 0 20 36 1 1 0 0 0 21 26 1 0 0 0 0 21 37 2 0 0 0 0 22 24 1 0 0 0 0 22 38 1 6 0 0 0 23 27 1 0 0 0 0 23 39 1 6 0 0 0 24 28 1 0 0 0 0 24 40 1 1 0 0 0 25 26 2 0 0 0 0 25 43 1 0 0 0 0 26 46 1 0 0 0 0 27 29 1 0 0 0 0 27 41 1 1 0 0 0 28 42 1 6 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	52952636
ChEMBL	CHEMBL1774169
ZINC

Physicochemical Properties

Molecular Weight:	652.16
ALogP:	-5.7996
MLogP:	2.78
XLogP:	-0.617
# Rotatable Bonds:	19
Polar Surface Area:	271.59
# H-Bond Aceptor:	13
# H-Bond Donor:	9
# Rings:	5
# Heavy Atoms:	46

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