NPASS Natural Product

Natural Product: NPC475449

Natural Product ID:	NPC475449
Common Name:	Scutianthraquinone D
IUPAC Name:	methyl 10-(1,6-dihydroxy-7-methoxycarbonyl-8-methyl-9,10-dioxoanthracen-2-yl)-7-[2,5-dihydroxy-3-methoxycarbonyl-4-methyl-9-(2-methylbutanoyloxy)-10-oxoanthracen-9-yl]-3,8-dihydroxy-1-methyl-10-(2-methylbutanoyloxy)-9-oxoanthracene-2-carboxylate
Synonyms:	Scutianthraquinone D
Molecular Formula:	C61H52O20
Standard InCHIKey:	UBSGRMBRWCDHGU-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C61H52O20/c1-11-23(3)55(72)80-60(30-14-13-15-36(62)47(30)53(70)41-26(6)44(58(75)78-9)38(64)21-34(41)60)33-19-18-31-48(51(33)68)54(71)42-27(7)45(59(76)79-10)39(65)22-35(42)61(31,81-56(73)24(4)12-2)32-17-16-28-46(50(32)67)52(69)40-25(5)43(57(74)77-8)37(63)20-29(40)49(28)66/h13-24,62-65,67-68H,11-12H2,1-10H3
Canonical SMILES:	CCC(C(=O)OC1(c2cc(O)c(c(c2C(=O)c2c1ccc(c2O)C1(OC(=O)C(CC)C)c2cccc(c2C(=O)c2c1cc(O)c(c2C)C(=O)OC)O)C)C(=O)OC)c1ccc2c(c1O)C(=O)c1c(C2=O)cc(c(c1C)C(=O)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
NPO1248	Scutia myrtina	Species	Rhamnaceae	Eukaryota		Madagascar forest		PMID[19282186]

Biological Activity

Activity Type	# Activity
IC50	3
Others	2

Activity Type	# Activity
Cell Line	1
Organism	2
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	3680	nM	21924800
NPT2	Others	Unspecified		Ratio IC50	=	1.2		24164206
NPT179	Cell Line	A2780	Homo sapiens	IC50	=	4300	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	5600	nM	Open TG-GATES in vivo data: Biochemistry
NPT2	Others	Unspecified		Ratio IC50	=	0.8		12398537

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 NPC475449 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	306
0.1-0.2	1253
0.2-0.3	2080
0.3-0.4	4866
0.4-0.5	7773
0.5-0.6	4576
0.6-0.7	5177
0.7-0.8	4578
0.8-0.85	242
0.85-0.9	34
0.9-0.95	1
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9934	High Similarity	NPC326084
0.9868	High Similarity	NPC317580
0.9735	High Similarity	NPC318270
0.9007	High Similarity	NPC66593
0.8861	High Similarity	NPC66029
0.8846	High Similarity	NPC205766
0.8846	High Similarity	NPC315520
0.8831	High Similarity	NPC147250
0.8831	High Similarity	NPC314437
0.8774	High Similarity	NPC119767
0.8758	High Similarity	NPC471682
0.8693	High Similarity	NPC257644
0.8688	High Similarity	NPC474861
0.8675	High Similarity	NPC4214
0.8645	High Similarity	NPC471683
0.8642	High Similarity	NPC470342
0.8642	High Similarity	NPC472052
0.8642	High Similarity	NPC472060
0.8623	High Similarity	NPC477836
0.8606	High Similarity	NPC477835
0.8571	High Similarity	NPC19631
0.8571	High Similarity	NPC239136
0.8562	High Similarity	NPC474622
0.8562	High Similarity	NPC470408
0.8562	High Similarity	NPC474621
0.8562	High Similarity	NPC225243
0.8562	High Similarity	NPC474824
0.8562	High Similarity	NPC182921
0.8562	High Similarity	NPC218870
0.8554	High Similarity	NPC76647
0.8537	High Similarity	NPC315772
0.8535	High Similarity	NPC37709
0.8528	High Similarity	NPC476506
0.8519	High Similarity	NPC263483
0.8516	High Similarity	NPC53016
0.8516	High Similarity	NPC296752
0.85	High Similarity	NPC474533
0.85	High Similarity	NPC474534
0.8477	Intermediate Similarity	NPC80035
0.8476	Intermediate Similarity	NPC472261
0.8471	Intermediate Similarity	NPC271944
0.8471	Intermediate Similarity	NPC110882
0.8471	Intermediate Similarity	NPC85393
0.8442	Intermediate Similarity	NPC315578
0.8434	Intermediate Similarity	NPC71390
0.8431	Intermediate Similarity	NPC13715
0.8428	Intermediate Similarity	NPC477221
0.8418	Intermediate Similarity	NPC478018
0.8412	Intermediate Similarity	NPC477992
0.8412	Intermediate Similarity	NPC477991
0.8408	Intermediate Similarity	NPC478019
0.8397	Intermediate Similarity	NPC295712
0.8397	Intermediate Similarity	NPC313047
0.8397	Intermediate Similarity	NPC474203
0.8397	Intermediate Similarity	NPC293545
0.8397	Intermediate Similarity	NPC451542
0.8397	Intermediate Similarity	NPC174905
0.8395	Intermediate Similarity	NPC226656
0.8395	Intermediate Similarity	NPC66508
0.8377	Intermediate Similarity	NPC26924
0.8354	Intermediate Similarity	NPC470570
0.8354	Intermediate Similarity	NPC324736
0.8344	Intermediate Similarity	NPC193703
0.8344	Intermediate Similarity	NPC227841
0.8344	Intermediate Similarity	NPC21599
0.8343	Intermediate Similarity	NPC478021
0.8333	Intermediate Similarity	NPC69755
0.8333	Intermediate Similarity	NPC193555
0.8323	Intermediate Similarity	NPC478022
0.8323	Intermediate Similarity	NPC168471
0.8323	Intermediate Similarity	NPC478020
0.8313	Intermediate Similarity	NPC97637
0.8313	Intermediate Similarity	NPC187934
0.8304	Intermediate Similarity	NPC70862
0.8302	Intermediate Similarity	NPC290194
0.8294	Intermediate Similarity	NPC294501
0.8293	Intermediate Similarity	NPC67197
0.8291	Intermediate Similarity	NPC34482
0.8284	Intermediate Similarity	NPC175477
0.8282	Intermediate Similarity	NPC266469
0.8274	Intermediate Similarity	NPC30027
0.8269	Intermediate Similarity	NPC290550
0.8266	Intermediate Similarity	NPC72783
0.8263	Intermediate Similarity	NPC476505
0.8261	Intermediate Similarity	NPC477914
0.8253	Intermediate Similarity	NPC189552
0.8253	Intermediate Similarity	NPC273467
0.825	Intermediate Similarity	NPC221352
0.8247	Intermediate Similarity	NPC62272
0.8246	Intermediate Similarity	NPC65118
0.8239	Intermediate Similarity	NPC143685
0.8232	Intermediate Similarity	NPC478027
0.8232	Intermediate Similarity	NPC474360
0.8232	Intermediate Similarity	NPC146211
0.8228	Intermediate Similarity	NPC48762
0.8225	Intermediate Similarity	NPC253730
0.8225	Intermediate Similarity	NPC234497
0.8225	Intermediate Similarity	NPC470341
0.8225	Intermediate Similarity	NPC107009
0.8225	Intermediate Similarity	NPC286230
0.8225	Intermediate Similarity	NPC324522
0.8225	Intermediate Similarity	NPC472058
0.8225	Intermediate Similarity	NPC105414
0.8224	Intermediate Similarity	NPC225051
0.8224	Intermediate Similarity	NPC472591
0.8217	Intermediate Similarity	NPC85310
0.821	Intermediate Similarity	NPC477276
0.8208	Intermediate Similarity	NPC478000
0.8205	Intermediate Similarity	NPC169452
0.8205	Intermediate Similarity	NPC181560
0.8193	Intermediate Similarity	NPC185617
0.8193	Intermediate Similarity	NPC312993
0.8193	Intermediate Similarity	NPC186325
0.8193	Intermediate Similarity	NPC284495
0.8187	Intermediate Similarity	NPC10842
0.8187	Intermediate Similarity	NPC183441
0.8187	Intermediate Similarity	NPC473113
0.8182	Intermediate Similarity	NPC475352
0.8182	Intermediate Similarity	NPC475220
0.8182	Intermediate Similarity	NPC155211
0.8182	Intermediate Similarity	NPC208258
0.8182	Intermediate Similarity	NPC473686
0.8182	Intermediate Similarity	NPC229817
0.8182	Intermediate Similarity	NPC221140
0.8176	Intermediate Similarity	NPC12402
0.8171	Intermediate Similarity	NPC473631
0.8171	Intermediate Similarity	NPC472807
0.8171	Intermediate Similarity	NPC475662
0.8171	Intermediate Similarity	NPC3898
0.8171	Intermediate Similarity	NPC37253
0.8171	Intermediate Similarity	NPC293227
0.8171	Intermediate Similarity	NPC473717
0.8171	Intermediate Similarity	NPC79375
0.8171	Intermediate Similarity	NPC471456
0.817	Intermediate Similarity	NPC287604
0.817	Intermediate Similarity	NPC161964
0.817	Intermediate Similarity	NPC288089
0.817	Intermediate Similarity	NPC472262
0.8166	Intermediate Similarity	NPC251336
0.8161	Intermediate Similarity	NPC473785
0.8155	Intermediate Similarity	NPC473009
0.8153	Intermediate Similarity	NPC246638
0.815	Intermediate Similarity	NPC170018
0.815	Intermediate Similarity	NPC176246
0.815	Intermediate Similarity	NPC76112
0.815	Intermediate Similarity	NPC66820
0.815	Intermediate Similarity	NPC92403
0.8144	Intermediate Similarity	NPC18380
0.8144	Intermediate Similarity	NPC137232
0.8141	Intermediate Similarity	NPC242994
0.8141	Intermediate Similarity	NPC138099
0.814	Intermediate Similarity	NPC472054
0.8137	Intermediate Similarity	NPC172329
0.8137	Intermediate Similarity	NPC152233
0.8137	Intermediate Similarity	NPC2569
0.8133	Intermediate Similarity	NPC55443
0.8133	Intermediate Similarity	NPC18699
0.8133	Intermediate Similarity	NPC474373
0.8133	Intermediate Similarity	NPC177650
0.8121	Intermediate Similarity	NPC54830
0.8121	Intermediate Similarity	NPC56049
0.8113	Intermediate Similarity	NPC10764
0.8113	Intermediate Similarity	NPC79627
0.811	Intermediate Similarity	NPC214632
0.811	Intermediate Similarity	NPC324447
0.811	Intermediate Similarity	NPC477691
0.811	Intermediate Similarity	NPC208806
0.8107	Intermediate Similarity	NPC473010
0.8107	Intermediate Similarity	NPC169471
0.8107	Intermediate Similarity	NPC469664
0.8105	Intermediate Similarity	NPC43627
0.8105	Intermediate Similarity	NPC52407
0.8105	Intermediate Similarity	NPC53896
0.8105	Intermediate Similarity	NPC115458
0.8103	Intermediate Similarity	NPC207467
0.8101	Intermediate Similarity	NPC469520
0.8098	Intermediate Similarity	NPC35
0.8095	Intermediate Similarity	NPC15374
0.8095	Intermediate Similarity	NPC473012
0.8089	Intermediate Similarity	NPC275903
0.8086	Intermediate Similarity	NPC474310
0.8086	Intermediate Similarity	NPC247219
0.8086	Intermediate Similarity	NPC327962
0.8086	Intermediate Similarity	NPC329933
0.8084	Intermediate Similarity	NPC121647
0.8084	Intermediate Similarity	NPC226462
0.8084	Intermediate Similarity	NPC98023
0.8084	Intermediate Similarity	NPC195136
0.8084	Intermediate Similarity	NPC292863
0.8084	Intermediate Similarity	NPC184326
0.8081	Intermediate Similarity	NPC478002
0.8079	Intermediate Similarity	NPC87583
0.8075	Intermediate Similarity	NPC261271
0.8075	Intermediate Similarity	NPC312929
0.8075	Intermediate Similarity	NPC126767
0.8075	Intermediate Similarity	NPC289042
0.8075	Intermediate Similarity	NPC118027
0.8075	Intermediate Similarity	NPC245584
0.8075	Intermediate Similarity	NPC125801
0.8075	Intermediate Similarity	NPC475348

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC475449 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	316
0.1-0.2	943
0.2-0.3	1435
0.3-0.4	2551
0.4-0.5	2231
0.5-0.6	1173
0.6-0.7	382
0.7-0.8	113
0.8-0.85	17
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8344	Intermediate Similarity	NPD7390	Discontinued
0.8274	Intermediate Similarity	NPD7473	Discontinued
0.8247	Intermediate Similarity	NPD5404	Approved
0.8247	Intermediate Similarity	NPD5406	Approved
0.8247	Intermediate Similarity	NPD5405	Approved
0.8247	Intermediate Similarity	NPD5408	Approved
0.8199	Intermediate Similarity	NPD3226	Approved
0.815	Intermediate Similarity	NPD8312	Approved
0.815	Intermediate Similarity	NPD8313	Approved
0.8107	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8095	Intermediate Similarity	NPD6232	Discontinued
0.8038	Intermediate Similarity	NPD7003	Approved
0.8036	Intermediate Similarity	NPD6959	Discontinued
0.8034	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8023	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8011	Intermediate Similarity	NPD8150	Discontinued
0.8	Intermediate Similarity	NPD7819	Suspended
0.7952	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7949	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7898	Intermediate Similarity	NPD2935	Discontinued
0.7879	Intermediate Similarity	NPD7411	Suspended
0.7866	Intermediate Similarity	NPD7458	Discontinued
0.7848	Intermediate Similarity	NPD2346	Discontinued
0.7798	Intermediate Similarity	NPD7768	Phase 2
0.773	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7702	Intermediate Similarity	NPD8166	Discontinued
0.766	Intermediate Similarity	NPD8320	Phase 1
0.766	Intermediate Similarity	NPD8319	Approved
0.7651	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7647	Intermediate Similarity	NPD3749	Approved
0.764	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7622	Intermediate Similarity	NPD2533	Approved
0.7622	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7622	Intermediate Similarity	NPD2534	Approved
0.7622	Intermediate Similarity	NPD2532	Approved
0.761	Intermediate Similarity	NPD2799	Discontinued
0.7592	Intermediate Similarity	NPD8151	Discontinued
0.7582	Intermediate Similarity	NPD1470	Approved
0.7566	Intermediate Similarity	NPD7870	Phase 2
0.7566	Intermediate Similarity	NPD7871	Phase 2
0.7564	Intermediate Similarity	NPD3764	Approved
0.7527	Intermediate Similarity	NPD7699	Phase 2
0.7527	Intermediate Similarity	NPD7700	Phase 2
0.7513	Intermediate Similarity	NPD7435	Discontinued
0.7469	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7459	Intermediate Similarity	NPD6535	Approved
0.7459	Intermediate Similarity	NPD6534	Approved
0.7458	Intermediate Similarity	NPD5844	Phase 1
0.7442	Intermediate Similarity	NPD7075	Discontinued
0.7421	Intermediate Similarity	NPD7698	Approved
0.7421	Intermediate Similarity	NPD7696	Phase 3
0.7421	Intermediate Similarity	NPD7697	Approved
0.741	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7396	Intermediate Similarity	NPD4380	Phase 2
0.7374	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7371	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7371	Intermediate Similarity	NPD7874	Approved
0.7354	Intermediate Similarity	NPD6776	Approved
0.7354	Intermediate Similarity	NPD6777	Approved
0.7354	Intermediate Similarity	NPD6779	Approved
0.7354	Intermediate Similarity	NPD6782	Approved
0.7354	Intermediate Similarity	NPD6778	Approved
0.7354	Intermediate Similarity	NPD6781	Approved
0.7354	Intermediate Similarity	NPD6780	Approved
0.7342	Intermediate Similarity	NPD2313	Discontinued
0.732	Intermediate Similarity	NPD1201	Approved
0.7312	Intermediate Similarity	NPD6212	Phase 3
0.7312	Intermediate Similarity	NPD6213	Phase 3
0.7312	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7301	Intermediate Similarity	NPD2344	Approved
0.7283	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD3750	Approved
0.7268	Intermediate Similarity	NPD7701	Phase 2
0.7267	Intermediate Similarity	NPD1607	Approved
0.7267	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7262	Intermediate Similarity	NPD6273	Approved
0.7245	Intermediate Similarity	NPD7801	Approved
0.7244	Intermediate Similarity	NPD1164	Approved
0.7233	Intermediate Similarity	NPD3268	Approved
0.7228	Intermediate Similarity	NPD8434	Phase 2
0.7225	Intermediate Similarity	NPD8438	Clinical (unspecified phase)
0.7211	Intermediate Similarity	NPD8285	Discontinued
0.7207	Intermediate Similarity	NPD7177	Discontinued
0.7191	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7191	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7191	Intermediate Similarity	NPD6166	Phase 2
0.7179	Intermediate Similarity	NPD1283	Approved
0.7178	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD1510	Phase 2
0.7178	Intermediate Similarity	NPD3299	Clinical (unspecified phase)
0.7174	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7167	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7157	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7157	Intermediate Similarity	NPD7783	Phase 2
0.7152	Intermediate Similarity	NPD9493	Approved
0.7143	Intermediate Similarity	NPD1240	Approved
0.7143	Intermediate Similarity	NPD6559	Discontinued
0.7126	Intermediate Similarity	NPD2309	Approved
0.7111	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.711	Intermediate Similarity	NPD6801	Discontinued
0.7107	Intermediate Similarity	NPD6832	Phase 2
0.7101	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7098	Intermediate Similarity	NPD6823	Phase 2
0.7093	Intermediate Similarity	NPD6599	Discontinued
0.7091	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7091	Intermediate Similarity	NPD1471	Phase 3
0.7089	Intermediate Similarity	NPD2798	Approved
0.7083	Intermediate Similarity	NPD7236	Approved
0.7079	Intermediate Similarity	NPD5711	Approved
0.7079	Intermediate Similarity	NPD5710	Approved
0.7077	Intermediate Similarity	NPD7211	Clinical (unspecified phase)
0.7076	Intermediate Similarity	NPD7239	Suspended
0.7073	Intermediate Similarity	NPD4308	Phase 3
0.7069	Intermediate Similarity	NPD8455	Phase 2
0.7069	Intermediate Similarity	NPD2801	Approved
0.7066	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD7008	Discontinued
0.7062	Intermediate Similarity	NPD5494	Approved
0.7048	Intermediate Similarity	NPD1549	Phase 2
0.7045	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD943	Approved
0.7037	Intermediate Similarity	NPD2979	Phase 3
0.7033	Intermediate Similarity	NPD7472	Approved
0.7033	Intermediate Similarity	NPD7074	Phase 3
0.7029	Intermediate Similarity	NPD3817	Phase 2
0.7025	Intermediate Similarity	NPD1203	Approved
0.7011	Intermediate Similarity	NPD1934	Approved
0.7011	Intermediate Similarity	NPD7808	Phase 3
0.6995	Remote Similarity	NPD5953	Discontinued
0.6988	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6987	Remote Similarity	NPD1281	Approved
0.6983	Remote Similarity	NPD7229	Phase 3
0.6982	Remote Similarity	NPD3300	Phase 2
0.6978	Remote Similarity	NPD7054	Approved
0.6975	Remote Similarity	NPD6663	Approved
0.6971	Remote Similarity	NPD1465	Phase 2
0.697	Remote Similarity	NPD3748	Approved
0.6968	Remote Similarity	NPD4626	Approved
0.6964	Remote Similarity	NPD4628	Phase 3
0.6957	Remote Similarity	NPD7251	Discontinued
0.6957	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6941	Remote Similarity	NPD6799	Approved
0.6941	Remote Similarity	NPD1511	Approved
0.6937	Remote Similarity	NPD5736	Approved
0.6932	Remote Similarity	NPD5402	Approved
0.6928	Remote Similarity	NPD6100	Approved
0.6928	Remote Similarity	NPD1551	Phase 2
0.6928	Remote Similarity	NPD2796	Approved
0.6928	Remote Similarity	NPD2438	Suspended
0.6928	Remote Similarity	NPD6099	Approved
0.6923	Remote Similarity	NPD6190	Approved
0.6923	Remote Similarity	NPD3818	Discontinued
0.6918	Remote Similarity	NPD2797	Approved
0.6918	Remote Similarity	NPD3266	Approved
0.6918	Remote Similarity	NPD3267	Approved
0.6914	Remote Similarity	NPD411	Approved
0.6909	Remote Similarity	NPD7097	Phase 1
0.6902	Remote Similarity	NPD6797	Phase 2
0.6893	Remote Similarity	NPD3882	Suspended
0.689	Remote Similarity	NPD447	Suspended
0.689	Remote Similarity	NPD230	Phase 1
0.689	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6885	Remote Similarity	NPD7286	Phase 2
0.6871	Remote Similarity	NPD8032	Phase 2
0.6869	Remote Similarity	NPD6973	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD651	Clinical (unspecified phase)
0.6864	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.686	Remote Similarity	NPD1512	Approved
0.6859	Remote Similarity	NPD3019	Approved
0.6851	Remote Similarity	NPD8051	Clinical (unspecified phase)
0.6848	Remote Similarity	NPD6651	Approved
0.6839	Remote Similarity	NPD9545	Approved
0.6835	Remote Similarity	NPD9717	Approved
0.6835	Remote Similarity	NPD3972	Approved
0.6833	Remote Similarity	NPD8127	Discontinued
0.6831	Remote Similarity	NPD7228	Approved
0.6831	Remote Similarity	NPD3751	Discontinued
0.6829	Remote Similarity	NPD4307	Phase 2
0.6829	Remote Similarity	NPD4060	Phase 1
0.6828	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD920	Approved
0.6818	Remote Similarity	NPD37	Approved
0.6816	Remote Similarity	NPD6234	Discontinued
0.6805	Remote Similarity	NPD2800	Approved
0.68	Remote Similarity	NPD6585	Discontinued
0.6798	Remote Similarity	NPD4967	Phase 2
0.6798	Remote Similarity	NPD4965	Approved
0.6798	Remote Similarity	NPD4966	Approved
0.6797	Remote Similarity	NPD5951	Approved
0.6796	Remote Similarity	NPD6808	Phase 2
0.6795	Remote Similarity	NPD1651	Approved
0.6795	Remote Similarity	NPD5691	Approved
0.6789	Remote Similarity	NPD4287	Approved
0.6774	Remote Similarity	NPD7685	Pre-registration
0.6768	Remote Similarity	NPD7961	Discontinued

Structure

NPC475449 OpenBabel07101719142D 81 89 0 0 1 0 0 0 0 0999 V2000 -5.0519 2.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6684 -0.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8801 0.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6795 0.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6573 2.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8801 6.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1295 3.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6647 7.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9228 1.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6795 -0.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0426 3.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 3.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1716 4.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2073 3.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7128 2.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8564 2.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1739 5.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2674 3.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5692 -0.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0092 1.2767 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1850 0.1325 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1628 3.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0092 5.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8564 -1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1961 3.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6795 4.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6556 3.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8564 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2073 1.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8564 2.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3537 4.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7128 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6129 5.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1628 5.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0519 4.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5692 -1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1739 3.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2247 5.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8564 -0.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6573 4.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9228 5.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7128 -1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6906 2.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5265 4.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6906 4.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1961 1.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8564 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6795 2.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3111 5.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2247 1.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1961 0.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6461 4.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7074 5.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7128 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5692 3.4611 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7128 0.9889 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4838 6.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6573 6.1273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9655 3.9082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 -1.9778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1961 5.2709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6906 0.9889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7128 0.9889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1739 1.8453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 6.4024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8564 -0.4944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3111 1.5003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7017 -0.7239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1406 5.2709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6210 5.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5692 -3.4611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1406 3.5581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5783 6.8495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8564 -3.4611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3537 2.8591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7017 0.9889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 77 1 0 0 0 0 9 78 1 0 0 0 0 10 79 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 30 1 0 0 0 0 15 36 2 0 0 0 0 16 17 2 0 0 0 0 16 28 1 0 0 0 0 17 32 1 0 0 0 0 18 19 2 0 0 0 0 18 31 1 0 0 0 0 19 33 1 0 0 0 0 20 29 2 0 0 0 0 20 37 1 0 0 0 0 21 34 2 0 0 0 0 21 38 1 0 0 0 0 22 35 2 0 0 0 0 22 39 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 40 2 0 0 0 0 25 43 1 0 0 0 0 26 41 2 0 0 0 0 26 44 1 0 0 0 0 27 42 2 0 0 0 0 27 45 1 0 0 0 0 28 46 2 0 0 0 0 28 49 1 0 0 0 0 29 40 1 0 0 0 0 29 49 1 0 0 0 0 30 47 2 0 0 0 0 30 60 1 0 0 0 0 31 48 2 0 0 0 0 31 61 1 0 0 0 0 32 50 2 0 0 0 0 32 61 1 0 0 0 0 33 51 2 0 0 0 0 33 60 1 0 0 0 0 34 41 1 0 0 0 0 34 60 1 0 0 0 0 35 42 1 0 0 0 0 35 61 1 0 0 0 0 36 47 1 0 0 0 0 36 62 1 0 0 0 0 37 43 2 0 0 0 0 37 63 1 0 0 0 0 38 44 2 0 0 0 0 38 64 1 0 0 0 0 39 45 2 0 0 0 0 39 65 1 0 0 0 0 40 52 1 0 0 0 0 41 53 1 0 0 0 0 42 54 1 0 0 0 0 43 57 1 0 0 0 0 44 58 1 0 0 0 0 45 59 1 0 0 0 0 46 50 1 0 0 0 0 46 52 1 0 0 0 0 47 53 1 0 0 0 0 48 51 1 0 0 0 0 48 54 1 0 0 0 0 49 66 2 0 0 0 0 50 67 1 0 0 0 0 51 68 1 0 0 0 0 52 69 2 0 0 0 0 53 70 2 0 0 0 0 54 71 2 0 0 0 0 55 72 2 0 0 0 0 55 80 1 0 0 0 0 56 73 2 0 0 0 0 56 81 1 0 0 0 0 57 74 2 0 0 0 0 57 77 1 0 0 0 0 58 75 2 0 0 0 0 58 78 1 0 0 0 0 59 76 2 0 0 0 0 59 79 1 0 0 0 0 60 80 1 0 0 0 0 61 81 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44157003
ChEMBL	CHEMBL505862
ZINC

Physicochemical Properties

Molecular Weight:	1104.31
ALogP:	-2.4932
MLogP:	5.97
XLogP:	7.406
# Rotatable Bonds:	32
Polar Surface Area:	321.16
# H-Bond Aceptor:	14
# H-Bond Donor:	6
# Rings:	9
# Heavy Atoms:	81

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General Info & Identifiers & Properties
Structure MOL file
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