NPASS Natural Product

Natural Product: NPC321478

Natural Product ID:	NPC321478
Common Name:	Paeonoside Decaacetate
IUPAC Name:	[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl acetate
Synonyms:	Paeonoside Decaacetate
Molecular Formula:	C47H50O26
Standard InCHIKey:	NLVNWKWBXDAKIC-GHNQEIAISA-N
Standard InCHI:	InChI=1S/C47H50O26/c1-19(48)59-17-34-39(63-23(5)52)42(65-25(7)54)44(67-27(9)56)46(71-34)69-31-15-32(62-22(4)51)36-33(16-31)70-38(29-11-13-30(14-12-29)61-21(3)50)41(37(36)58)73-47-45(68-28(10)57)43(66-26(8)55)40(64-24(6)53)35(72-47)18-60-20(2)49/h11-16,34-35,39-40,42-47H,17-18H2,1-10H3/t34-,35-,39-,40-,42+,43+,44-,45-,46-,47+/m1/s1
Canonical SMILES:	CC(=O)OC[C@H]1O[C@@H](Oc2cc(OC(=O)C)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)c2ccc(cc2)OC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
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	=	17200	nM	21466157
NPT189	Cell Line	Vero	Chlorocebus aethiops	IC50	=	1000000	nM	21466157
NPT2	Others	Unspecified		Ratio IC50	=	58.1		21466157
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	Inhibition	=	82	%	21466157
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	Activity	=	85	%	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 NPC321478 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	345
0.1-0.2	1258
0.2-0.3	2916
0.3-0.4	6244
0.4-0.5	6640
0.5-0.6	3589
0.6-0.7	4519
0.7-0.8	4167
0.8-0.85	783
0.85-0.9	321
0.9-0.95	104
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9934	High Similarity	NPC473516
0.9868	High Similarity	NPC117478
0.9557	High Similarity	NPC476180
0.9497	High Similarity	NPC475434
0.943	High Similarity	NPC475214
0.943	High Similarity	NPC64425
0.9375	High Similarity	NPC209550
0.9375	High Similarity	NPC277532
0.9375	High Similarity	NPC138990
0.9375	High Similarity	NPC175429
0.9363	High Similarity	NPC244875
0.9317	High Similarity	NPC474522
0.9308	High Similarity	NPC256188
0.9308	High Similarity	NPC12013
0.9308	High Similarity	NPC11432
0.9308	High Similarity	NPC32641
0.9308	High Similarity	NPC203145
0.9308	High Similarity	NPC189564
0.9308	High Similarity	NPC221342
0.9308	High Similarity	NPC142142
0.9308	High Similarity	NPC477613
0.9308	High Similarity	NPC186816
0.9308	High Similarity	NPC476470
0.9295	High Similarity	NPC104677
0.9255	High Similarity	NPC92815
0.9255	High Similarity	NPC164704
0.9255	High Similarity	NPC470712
0.9245	High Similarity	NPC289667
0.9245	High Similarity	NPC292929
0.9245	High Similarity	NPC287889
0.9245	High Similarity	NPC76831
0.9245	High Similarity	NPC135358
0.9241	High Similarity	NPC240306
0.9241	High Similarity	NPC298171
0.9241	High Similarity	NPC414831
0.9198	High Similarity	NPC470714
0.9198	High Similarity	NPC470716
0.9198	High Similarity	NPC470715
0.9193	High Similarity	NPC477165
0.9187	High Similarity	NPC298666
0.9187	High Similarity	NPC262222
0.9187	High Similarity	NPC68592
0.9177	High Similarity	NPC297987
0.9177	High Similarity	NPC173582
0.9177	High Similarity	NPC116458
0.9177	High Similarity	NPC476215
0.9177	High Similarity	NPC276377
0.9177	High Similarity	NPC259957
0.9177	High Similarity	NPC181465
0.9177	High Similarity	NPC215710
0.9177	High Similarity	NPC224530
0.9177	High Similarity	NPC85707
0.9177	High Similarity	NPC48093
0.9177	High Similarity	NPC249281
0.9177	High Similarity	NPC135846
0.9177	High Similarity	NPC64305
0.9177	High Similarity	NPC170052
0.9177	High Similarity	NPC163242
0.9177	High Similarity	NPC129217
0.9177	High Similarity	NPC473438
0.9177	High Similarity	NPC101636
0.9177	High Similarity	NPC246943
0.9177	High Similarity	NPC265885
0.9177	High Similarity	NPC159579
0.9177	High Similarity	NPC139320
0.9177	High Similarity	NPC253788
0.9177	High Similarity	NPC216496
0.9167	High Similarity	NPC295613
0.9167	High Similarity	NPC473657
0.9146	High Similarity	NPC473862
0.9146	High Similarity	NPC231787
0.9119	High Similarity	NPC27942
0.9119	High Similarity	NPC475382
0.9114	High Similarity	NPC187379
0.9114	High Similarity	NPC136761
0.9114	High Similarity	NPC470405
0.9114	High Similarity	NPC471079
0.9114	High Similarity	NPC304741
0.908	High Similarity	NPC11847
0.908	High Similarity	NPC217822
0.908	High Similarity	NPC101399
0.908	High Similarity	NPC221288
0.9074	High Similarity	NPC5319
0.9062	High Similarity	NPC311850
0.9062	High Similarity	NPC121703
0.9062	High Similarity	NPC473644
0.9057	High Similarity	NPC282169
0.9051	High Similarity	NPC473634
0.9051	High Similarity	NPC138811
0.9051	High Similarity	NPC41121
0.9051	High Similarity	NPC22062
0.9051	High Similarity	NPC320283
0.9051	High Similarity	NPC111929
0.9051	High Similarity	NPC472459
0.903	High Similarity	NPC471669
0.903	High Similarity	NPC89127
0.9018	High Similarity	NPC188815
0.9018	High Similarity	NPC218161
0.9018	High Similarity	NPC96605
0.9018	High Similarity	NPC469344
0.9018	High Similarity	NPC280642
0.9006	High Similarity	NPC205824
0.9006	High Similarity	NPC139060
0.9006	High Similarity	NPC85751
0.9006	High Similarity	NPC72016
0.9006	High Similarity	NPC129264
0.9006	High Similarity	NPC19240
0.8994	High Similarity	NPC153342
0.8994	High Similarity	NPC473623
0.8987	High Similarity	NPC135391
0.8987	High Similarity	NPC65003
0.8987	High Similarity	NPC473512
0.8987	High Similarity	NPC108831
0.8987	High Similarity	NPC197304
0.8987	High Similarity	NPC77672
0.8987	High Similarity	NPC44931
0.8987	High Similarity	NPC182634
0.8987	High Similarity	NPC133671
0.8987	High Similarity	NPC78263
0.8987	High Similarity	NPC54802
0.8987	High Similarity	NPC129827
0.8976	High Similarity	NPC173837
0.8944	High Similarity	NPC80068
0.8938	High Similarity	NPC470125
0.8931	High Similarity	NPC43761
0.8929	High Similarity	NPC162394
0.8929	High Similarity	NPC156785
0.8929	High Similarity	NPC241781
0.8924	High Similarity	NPC307938
0.8924	High Similarity	NPC203500
0.8924	High Similarity	NPC323593
0.8916	High Similarity	NPC202908
0.8916	High Similarity	NPC14187
0.8916	High Similarity	NPC122467
0.8916	High Similarity	NPC48984
0.8916	High Similarity	NPC292019
0.8882	High Similarity	NPC150164
0.8876	High Similarity	NPC470717
0.8876	High Similarity	NPC223860
0.8876	High Similarity	NPC275977
0.8876	High Similarity	NPC470455
0.8876	High Similarity	NPC25946
0.8876	High Similarity	NPC470720
0.8876	High Similarity	NPC460984
0.8876	High Similarity	NPC249560
0.8876	High Similarity	NPC21359
0.8876	High Similarity	NPC75574
0.8876	High Similarity	NPC470713
0.8876	High Similarity	NPC470451
0.8875	High Similarity	NPC97285
0.8875	High Similarity	NPC271270
0.8875	High Similarity	NPC142860
0.8875	High Similarity	NPC246469
0.8874	High Similarity	NPC474037
0.8862	High Similarity	NPC251417
0.8862	High Similarity	NPC89052
0.8861	High Similarity	NPC27408
0.8861	High Similarity	NPC95090
0.8855	High Similarity	NPC253685
0.8855	High Similarity	NPC294815
0.8855	High Similarity	NPC16194
0.8855	High Similarity	NPC473327
0.8855	High Similarity	NPC220173
0.8855	High Similarity	NPC476472
0.8855	High Similarity	NPC19108
0.8848	High Similarity	NPC257011
0.8848	High Similarity	NPC288152
0.8848	High Similarity	NPC471725
0.8848	High Similarity	NPC137871
0.8848	High Similarity	NPC155877
0.8848	High Similarity	NPC176740
0.8848	High Similarity	NPC33054
0.8848	High Similarity	NPC134532
0.8848	High Similarity	NPC203259
0.8848	High Similarity	NPC471748
0.8848	High Similarity	NPC9002
0.8834	High Similarity	NPC260504
0.8834	High Similarity	NPC473278
0.8834	High Similarity	NPC89809
0.8827	High Similarity	NPC124155
0.8827	High Similarity	NPC257566
0.8827	High Similarity	NPC179198
0.8827	High Similarity	NPC66087
0.8827	High Similarity	NPC278419
0.8824	High Similarity	NPC295625
0.8824	High Similarity	NPC470719
0.8824	High Similarity	NPC473554
0.8824	High Similarity	NPC33083
0.882	High Similarity	NPC303913
0.882	High Similarity	NPC472994
0.882	High Similarity	NPC477629
0.882	High Similarity	NPC195685
0.882	High Similarity	NPC210961
0.882	High Similarity	NPC270675
0.882	High Similarity	NPC477628
0.8817	High Similarity	NPC470447
0.8817	High Similarity	NPC470446
0.8817	High Similarity	NPC470445
0.8817	High Similarity	NPC470718
0.8817	High Similarity	NPC470449

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC321478 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	337
0.1-0.2	900
0.2-0.3	1740
0.3-0.4	2705
0.4-0.5	1985
0.5-0.6	1024
0.6-0.7	313
0.7-0.8	129
0.8-0.85	15
0.85-0.9	12
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9074	High Similarity	NPD7804	Clinical (unspecified phase)
0.897	High Similarity	NPD7808	Phase 3
0.8909	High Similarity	NPD7251	Discontinued
0.8848	High Similarity	NPD6797	Phase 2
0.8675	High Similarity	NPD7472	Approved
0.8634	High Similarity	NPD4381	Clinical (unspecified phase)
0.8614	High Similarity	NPD7054	Approved
0.8581	High Similarity	NPD6799	Approved
0.8562	High Similarity	NPD7096	Clinical (unspecified phase)
0.8521	High Similarity	NPD4338	Clinical (unspecified phase)
0.8519	High Similarity	NPD7075	Discontinued
0.8509	High Similarity	NPD3817	Phase 2
0.85	High Similarity	NPD6801	Discontinued
0.8452	Intermediate Similarity	NPD7074	Phase 3
0.8418	Intermediate Similarity	NPD5403	Approved
0.8408	Intermediate Similarity	NPD5401	Approved
0.8261	Intermediate Similarity	NPD6599	Discontinued
0.8247	Intermediate Similarity	NPD2796	Approved
0.8171	Intermediate Similarity	NPD5402	Approved
0.811	Intermediate Similarity	NPD7819	Suspended
0.8107	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8107	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8107	Intermediate Similarity	NPD6166	Phase 2
0.8098	Intermediate Similarity	NPD7411	Suspended
0.8063	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8037	Intermediate Similarity	NPD4380	Phase 2
0.8012	Intermediate Similarity	NPD3818	Discontinued
0.8	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7962	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7962	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7952	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7933	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7911	Intermediate Similarity	NPD1549	Phase 2
0.7895	Intermediate Similarity	NPD6832	Phase 2
0.7892	Intermediate Similarity	NPD8455	Phase 2
0.7874	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.787	Intermediate Similarity	NPD5494	Approved
0.7831	Intermediate Similarity	NPD1934	Approved
0.7829	Intermediate Similarity	NPD6559	Discontinued
0.7811	Intermediate Similarity	NPD919	Approved
0.7792	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7791	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7784	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7756	Intermediate Similarity	NPD1933	Approved
0.7744	Intermediate Similarity	NPD920	Approved
0.7744	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.774	Intermediate Similarity	NPD8313	Approved
0.774	Intermediate Similarity	NPD8312	Approved
0.773	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7722	Intermediate Similarity	NPD3748	Approved
0.7692	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD3882	Suspended
0.7683	Intermediate Similarity	NPD1512	Approved
0.7679	Intermediate Similarity	NPD2801	Approved
0.764	Intermediate Similarity	NPD1243	Approved
0.7622	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7616	Intermediate Similarity	NPD6959	Discontinued
0.761	Intermediate Similarity	NPD1510	Phase 2
0.7607	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7588	Intermediate Similarity	NPD7768	Phase 2
0.7572	Intermediate Similarity	NPD3787	Discontinued
0.7568	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD1511	Approved
0.75	Intermediate Similarity	NPD3751	Discontinued
0.7485	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD3750	Approved
0.7468	Intermediate Similarity	NPD1240	Approved
0.7458	Intermediate Similarity	NPD5844	Phase 1
0.7442	Intermediate Similarity	NPD3749	Approved
0.7429	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7423	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7421	Intermediate Similarity	NPD7435	Discontinued
0.7414	Intermediate Similarity	NPD1247	Approved
0.7409	Intermediate Similarity	NPD8151	Discontinued
0.7375	Intermediate Similarity	NPD1607	Approved
0.7362	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7346	Intermediate Similarity	NPD1551	Phase 2
0.7345	Intermediate Similarity	NPD7473	Discontinued
0.7342	Intermediate Similarity	NPD6798	Discontinued
0.7337	Intermediate Similarity	NPD7458	Discontinued
0.7333	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD7783	Phase 2
0.7333	Intermediate Similarity	NPD3887	Approved
0.733	Intermediate Similarity	NPD3926	Phase 2
0.733	Intermediate Similarity	NPD7697	Approved
0.733	Intermediate Similarity	NPD7696	Phase 3
0.733	Intermediate Similarity	NPD7698	Approved
0.732	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7312	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7306	Intermediate Similarity	NPD7584	Approved
0.7296	Intermediate Similarity	NPD6233	Phase 2
0.7282	Intermediate Similarity	NPD7874	Approved
0.7282	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD1653	Approved
0.7273	Intermediate Similarity	NPD4628	Phase 3
0.7273	Intermediate Similarity	NPD6232	Discontinued
0.7267	Intermediate Similarity	NPD1465	Phase 2
0.7244	Intermediate Similarity	NPD3267	Approved
0.7244	Intermediate Similarity	NPD3266	Approved
0.7243	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7238	Intermediate Similarity	NPD7685	Pre-registration
0.7216	Intermediate Similarity	NPD7199	Phase 2
0.7216	Intermediate Similarity	NPD7583	Approved
0.7212	Intermediate Similarity	NPD1652	Phase 2
0.7207	Intermediate Similarity	NPD7228	Approved
0.7205	Intermediate Similarity	NPD6355	Discontinued
0.7202	Intermediate Similarity	NPD7870	Phase 2
0.7202	Intermediate Similarity	NPD7871	Phase 2
0.7202	Intermediate Similarity	NPD8320	Phase 1
0.7202	Intermediate Similarity	NPD8319	Approved
0.7197	Intermediate Similarity	NPD1019	Discontinued
0.7179	Intermediate Similarity	NPD7701	Phase 2
0.7179	Intermediate Similarity	NPD7585	Approved
0.7178	Intermediate Similarity	NPD7033	Discontinued
0.7174	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7173	Intermediate Similarity	NPD6782	Approved
0.7173	Intermediate Similarity	NPD6779	Approved
0.7173	Intermediate Similarity	NPD6777	Approved
0.7173	Intermediate Similarity	NPD6778	Approved
0.7173	Intermediate Similarity	NPD6781	Approved
0.7173	Intermediate Similarity	NPD6780	Approved
0.7173	Intermediate Similarity	NPD6776	Approved
0.7167	Intermediate Similarity	NPD7286	Phase 2
0.7143	Intermediate Similarity	NPD7240	Approved
0.7135	Intermediate Similarity	NPD8434	Phase 2
0.7135	Intermediate Similarity	NPD8158	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD1203	Approved
0.7125	Intermediate Similarity	NPD3268	Approved
0.7125	Intermediate Similarity	NPD1296	Phase 2
0.7125	Intermediate Similarity	NPD2313	Discontinued
0.7117	Intermediate Similarity	NPD7097	Phase 1
0.7099	Intermediate Similarity	NPD5124	Phase 1
0.7099	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7091	Intermediate Similarity	NPD2353	Approved
0.7091	Intermediate Similarity	NPD2355	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD2798	Approved
0.7088	Intermediate Similarity	NPD5953	Discontinued
0.7073	Intermediate Similarity	NPD2799	Discontinued
0.707	Intermediate Similarity	NPD3225	Approved
0.7068	Intermediate Similarity	NPD7699	Phase 2
0.7068	Intermediate Similarity	NPD7700	Phase 2
0.7052	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7052	Intermediate Similarity	NPD5890	Approved
0.7052	Intermediate Similarity	NPD5889	Approved
0.7051	Intermediate Similarity	NPD9717	Approved
0.7041	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD4307	Phase 2
0.7035	Intermediate Similarity	NPD3226	Approved
0.7031	Intermediate Similarity	NPD8285	Discontinued
0.703	Intermediate Similarity	NPD2935	Discontinued
0.7025	Intermediate Similarity	NPD2797	Approved
0.7011	Intermediate Similarity	NPD37	Approved
0.7006	Intermediate Similarity	NPD2654	Approved
0.7	Intermediate Similarity	NPD2533	Approved
0.7	Intermediate Similarity	NPD2534	Approved
0.7	Intermediate Similarity	NPD2532	Approved
0.7	Intermediate Similarity	NPD2403	Approved
0.6989	Remote Similarity	NPD4965	Approved
0.6989	Remote Similarity	NPD4967	Phase 2
0.6989	Remote Similarity	NPD4966	Approved
0.6988	Remote Similarity	NPD7266	Discontinued
0.6987	Remote Similarity	NPD422	Phase 1
0.6985	Remote Similarity	NPD7801	Approved
0.6975	Remote Similarity	NPD4062	Phase 3
0.6952	Remote Similarity	NPD8150	Discontinued
0.6951	Remote Similarity	NPD6651	Approved
0.6932	Remote Similarity	NPD5353	Approved
0.6927	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD2354	Approved
0.6923	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6911	Remote Similarity	NPD6534	Approved
0.6911	Remote Similarity	NPD6535	Approved
0.691	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.691	Remote Similarity	NPD6234	Discontinued
0.6905	Remote Similarity	NPD2800	Approved
0.6901	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD6585	Discontinued
0.6894	Remote Similarity	NPD1008	Clinical (unspecified phase)
0.689	Remote Similarity	NPD447	Suspended
0.689	Remote Similarity	NPD4340	Discontinued
0.6886	Remote Similarity	NPD2346	Discontinued
0.6879	Remote Similarity	NPD1091	Approved
0.6867	Remote Similarity	NPD4308	Phase 3
0.6845	Remote Similarity	NPD2897	Discontinued
0.6837	Remote Similarity	NPD6823	Phase 2
0.6836	Remote Similarity	NPD4288	Approved
0.6828	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD6190	Approved
0.6823	Remote Similarity	NPD4360	Phase 2
0.6823	Remote Similarity	NPD4363	Phase 3
0.6818	Remote Similarity	NPD6844	Discontinued
0.679	Remote Similarity	NPD4908	Phase 1
0.6765	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD5049	Phase 3
0.6761	Remote Similarity	NPD6386	Approved
0.6761	Remote Similarity	NPD6385	Approved
0.6758	Remote Similarity	NPD5242	Approved
0.6752	Remote Similarity	NPD17	Approved
0.6751	Remote Similarity	NPD5005	Approved
0.6751	Remote Similarity	NPD5006	Approved

Structure

CID321478 OpenBabel06191716152D 73 77 0 0 1 0 0 0 0 0999 V2000 5.9845 4.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5648 -2.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5648 6.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7098 -1.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5492 2.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5648 -2.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6943 0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2746 -1.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4197 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4197 1.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8549 4.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7098 2.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7098 4.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5648 3.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4197 1.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5648 3.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6943 3.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8549 -1.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8394 4.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7098 -2.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4197 5.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7098 -0.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5492 1.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7098 -2.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8394 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4197 -0.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2746 0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5648 1.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8549 3.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5648 4.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4197 2.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5648 1.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7098 2.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8394 2.9615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.9872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7098 1.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8549 1.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8394 1.9744 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8549 -1.4808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 1.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9845 1.4808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7098 -0.9872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1295 1.9744 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7098 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1295 2.9615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8549 0.4936 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8394 5.9231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7098 -3.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2746 6.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8549 -0.4936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4041 1.4808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7098 -3.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8394 -0.9872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4197 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1295 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7098 1.9744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8549 0.4936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6943 4.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8549 -2.4679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4197 4.9359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5648 -0.4936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6943 1.4808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8549 -2.4679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9845 0.4936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5648 -1.4808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2746 1.4808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5648 0.4936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2746 3.4551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8549 3.4551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9845 3.4551 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 -0.8549 1.4808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 2 0 0 0 0 12 14 2 0 0 0 0 12 29 1 0 0 0 0 13 30 2 0 0 0 0 14 30 1 0 0 0 0 15 31 2 0 0 0 0 15 32 1 0 0 0 0 16 31 1 0 0 0 0 16 33 2 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 19 48 2 0 0 0 0 19 59 1 0 0 0 0 20 49 2 0 0 0 0 20 60 1 0 0 0 0 21 50 2 0 0 0 0 21 61 1 0 0 0 0 22 51 2 0 0 0 0 22 62 1 0 0 0 0 23 52 2 0 0 0 0 23 63 1 0 0 0 0 24 53 2 0 0 0 0 24 64 1 0 0 0 0 25 54 2 0 0 0 0 25 65 1 0 0 0 0 26 55 2 0 0 0 0 26 66 1 0 0 0 0 27 56 2 0 0 0 0 27 67 1 0 0 0 0 28 57 2 0 0 0 0 28 68 1 0 0 0 0 29 38 1 0 0 0 0 30 61 1 0 0 0 0 31 69 1 0 0 0 0 32 36 2 0 0 0 0 32 62 1 0 0 0 0 33 36 1 0 0 0 0 33 70 1 0 0 0 0 34 17 1 6 0 0 0 34 39 1 0 0 0 0 34 71 1 0 0 0 0 35 18 1 6 0 0 0 35 40 1 0 0 0 0 35 72 1 0 0 0 0 36 37 1 0 0 0 0 37 41 1 0 0 0 0 37 58 2 0 0 0 0 38 41 2 0 0 0 0 38 70 1 0 0 0 0 39 42 1 0 0 0 0 39 63 1 1 0 0 0 40 43 1 0 0 0 0 40 64 1 1 0 0 0 41 73 1 0 0 0 0 42 44 1 0 0 0 0 42 65 1 6 0 0 0 43 45 1 0 0 0 0 43 66 1 6 0 0 0 44 46 1 0 0 0 0 44 67 1 1 0 0 0 45 47 1 0 0 0 0 45 68 1 1 0 0 0 46 69 1 6 0 0 0 46 71 1 0 0 0 0 47 72 1 0 0 0 0 47 73 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	52952637
ChEMBL	CHEMBL1774170
ZINC

Physicochemical Properties

Molecular Weight:	1030.26
ALogP:	-2.3877
MLogP:	3.77
XLogP:	3.898
# Rotatable Bonds:	37
Polar Surface Area:	326.22
# H-Bond Aceptor:	22
# H-Bond Donor:	0
# Rings:	5
# Heavy Atoms:	73

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