NPASS Natural Product

Natural Product: NPC261122

Natural Product ID:	NPC261122
Common Name:	Quiquesetinerviuside D
IUPAC Name:	[(2R,3S,4R,5R,6R)-2-(acetyloxymethyl)-4,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-2-(hydroxymethyl)oxolan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Synonyms:	quiquesetinerviuside D
Molecular Formula:	C43H46O20
Standard InCHIKey:	SZDARDAUPJDAOH-YONVCFJCSA-N
Standard InCHI:	InChI=1S/C43H46O20/c1-23(45)57-21-33-40(60-35(50)16-8-24-4-11-27(46)12-5-24)38(53)39(54)42(59-33)63-43(22-44)41(61-36(51)17-10-26-7-14-29(48)31(19-26)56-3)37(52)32(62-43)20-58-34(49)15-9-25-6-13-28(47)30(18-25)55-2/h4-19,32-33,37-42,44,46-48,52-54H,20-22H2,1-3H3/b15-9+,16-8+,17-10+/t32-,33-,37-,38-,39-,40-,41+,42-,43+/m1/s1
Canonical SMILES:	COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@H](O[C@@]2(CO)O[C@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)O)OC(=O)/C=C/c2ccc(cc2)O)COC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O
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
NPO32697	calamus quiquesetinervius	Species	NA	NA				PMID[20825224]

Biological Activity

Activity Type	# Activity
IC50	4
Others	2

Activity Type	# Activity
Cell Line	3
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	8400	nM	23941108
NPT1	Others	Radical scavenging activity		IC50	=	64400	nM	12141859
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	>	90	%	PubChem BioAssay data set
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	>	90	%	22480197
NPT2	Others	Unspecified		IC50	>	200000	nM	15026054
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	9500	nM	24601669

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 NPC261122 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	232
0.1-0.2	1078
0.2-0.3	2491
0.3-0.4	5877
0.4-0.5	6484
0.5-0.6	4255
0.6-0.7	5840
0.7-0.8	3769
0.8-0.85	597
0.85-0.9	184
0.9-0.95	56
0.95-1	26

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC215095
1.0	High Similarity	NPC80732
1.0	High Similarity	NPC201148
1.0	High Similarity	NPC28651
1.0	High Similarity	NPC210611
1.0	High Similarity	NPC192763
1.0	High Similarity	NPC300262
1.0	High Similarity	NPC199311
1.0	High Similarity	NPC3460
0.979	High Similarity	NPC7145
0.979	High Similarity	NPC143480
0.979	High Similarity	NPC85192
0.979	High Similarity	NPC125823
0.9786	High Similarity	NPC216819
0.9786	High Similarity	NPC287615
0.9786	High Similarity	NPC83743
0.9786	High Similarity	NPC262182
0.9722	High Similarity	NPC472611
0.9722	High Similarity	NPC472612
0.9722	High Similarity	NPC289967
0.9586	High Similarity	NPC478268
0.9583	High Similarity	NPC188393
0.9583	High Similarity	NPC470934
0.9574	High Similarity	NPC110063
0.9514	High Similarity	NPC283839
0.9514	High Similarity	NPC90896
0.9448	High Similarity	NPC476871
0.9441	High Similarity	NPC476865
0.9379	High Similarity	NPC259347
0.9379	High Similarity	NPC470933
0.9379	High Similarity	NPC94871
0.9379	High Similarity	NPC476398
0.9379	High Similarity	NPC471062
0.9379	High Similarity	NPC476386
0.9379	High Similarity	NPC473427
0.9379	High Similarity	NPC306890
0.9371	High Similarity	NPC100998
0.9371	High Similarity	NPC476868
0.9371	High Similarity	NPC476866
0.9371	High Similarity	NPC34927
0.9371	High Similarity	NPC476864
0.9371	High Similarity	NPC34587
0.9371	High Similarity	NPC476869
0.9371	High Similarity	NPC252292
0.9371	High Similarity	NPC476382
0.9357	High Similarity	NPC226005
0.9329	High Similarity	NPC11411
0.9315	High Similarity	NPC257970
0.9315	High Similarity	NPC470927
0.9301	High Similarity	NPC476867
0.9296	High Similarity	NPC157816
0.9296	High Similarity	NPC140502
0.9241	High Similarity	NPC232992
0.9231	High Similarity	NPC478239
0.9214	High Similarity	NPC157554
0.9211	High Similarity	NPC7191
0.9211	High Similarity	NPC149873
0.9205	High Similarity	NPC478269
0.9167	High Similarity	NPC296954
0.9167	High Similarity	NPC300894
0.9167	High Similarity	NPC196063
0.9167	High Similarity	NPC297342
0.9167	High Similarity	NPC141455
0.915	High Similarity	NPC246024
0.9097	High Similarity	NPC105005
0.9091	High Similarity	NPC476385
0.9091	High Similarity	NPC186406
0.9091	High Similarity	NPC47471
0.9091	High Similarity	NPC476377
0.9091	High Similarity	NPC134405
0.9085	High Similarity	NPC478267
0.9085	High Similarity	NPC100389
0.9071	High Similarity	NPC471883
0.9041	High Similarity	NPC229505
0.9041	High Similarity	NPC199928
0.9034	High Similarity	NPC232228
0.9021	High Similarity	NPC473799
0.9021	High Similarity	NPC202700
0.9021	High Similarity	NPC475530
0.9007	High Similarity	NPC131532
0.9007	High Similarity	NPC476870
0.9	High Similarity	NPC28637
0.8986	High Similarity	NPC106138
0.8974	High Similarity	NPC59516
0.8973	High Similarity	NPC473909
0.8973	High Similarity	NPC143120
0.8973	High Similarity	NPC274960
0.8966	High Similarity	NPC247032
0.8966	High Similarity	NPC76406
0.8966	High Similarity	NPC40305
0.8966	High Similarity	NPC476378
0.8966	High Similarity	NPC96795
0.8966	High Similarity	NPC205864
0.8966	High Similarity	NPC476380
0.8966	High Similarity	NPC476397
0.8966	High Similarity	NPC476384
0.8966	High Similarity	NPC476375
0.8966	High Similarity	NPC119537
0.8966	High Similarity	NPC269141
0.8966	High Similarity	NPC112
0.8966	High Similarity	NPC298257
0.8966	High Similarity	NPC264632
0.8966	High Similarity	NPC175214
0.8966	High Similarity	NPC476381
0.8951	High Similarity	NPC81515
0.8951	High Similarity	NPC476383
0.8951	High Similarity	NPC68092
0.8951	High Similarity	NPC472350
0.8951	High Similarity	NPC328273
0.8951	High Similarity	NPC321638
0.8951	High Similarity	NPC89105
0.8951	High Similarity	NPC197316
0.8951	High Similarity	NPC171134
0.8951	High Similarity	NPC64141
0.8951	High Similarity	NPC205195
0.8951	High Similarity	NPC321184
0.8947	High Similarity	NPC478266
0.8944	High Similarity	NPC186418
0.8944	High Similarity	NPC37468
0.8919	High Similarity	NPC478237
0.8904	High Similarity	NPC64195
0.8904	High Similarity	NPC292443
0.8897	High Similarity	NPC67467
0.8897	High Similarity	NPC265648
0.8897	High Similarity	NPC222433
0.8896	High Similarity	NPC478265
0.8881	High Similarity	NPC476376
0.8881	High Similarity	NPC78363
0.8881	High Similarity	NPC260425
0.8865	High Similarity	NPC254398
0.8859	High Similarity	NPC478242
0.8857	High Similarity	NPC219677
0.8844	High Similarity	NPC138915
0.8836	High Similarity	NPC278961
0.8836	High Similarity	NPC113680
0.8828	High Similarity	NPC472711
0.8811	High Similarity	NPC199459
0.8811	High Similarity	NPC177035
0.8811	High Similarity	NPC52277
0.8803	High Similarity	NPC886
0.8803	High Similarity	NPC287597
0.8803	High Similarity	NPC135127
0.8803	High Similarity	NPC34293
0.8794	High Similarity	NPC473924
0.8794	High Similarity	NPC473285
0.8794	High Similarity	NPC252833
0.8792	High Similarity	NPC252402
0.8792	High Similarity	NPC102934
0.8767	High Similarity	NPC473873
0.8767	High Similarity	NPC473792
0.8766	High Similarity	NPC226759
0.8766	High Similarity	NPC133984
0.875	High Similarity	NPC470413
0.875	High Similarity	NPC126206
0.875	High Similarity	NPC138738
0.8742	High Similarity	NPC478249
0.8742	High Similarity	NPC269914
0.8733	High Similarity	NPC475250
0.8732	High Similarity	NPC6836
0.8714	High Similarity	NPC229784
0.8714	High Similarity	NPC307110
0.8714	High Similarity	NPC477293
0.8714	High Similarity	NPC477294
0.8707	High Similarity	NPC477898
0.8707	High Similarity	NPC185307
0.8707	High Similarity	NPC46092
0.8707	High Similarity	NPC470950
0.8701	High Similarity	NPC228357
0.8684	High Similarity	NPC203664
0.8681	High Similarity	NPC471665
0.8681	High Similarity	NPC471664
0.8675	High Similarity	NPC475224
0.8671	High Similarity	NPC470881
0.8671	High Similarity	NPC35731
0.8649	High Similarity	NPC129417
0.8649	High Similarity	NPC84181
0.8649	High Similarity	NPC470235
0.8649	High Similarity	NPC283995
0.8649	High Similarity	NPC471063
0.8645	High Similarity	NPC471878
0.8643	High Similarity	NPC232880
0.8643	High Similarity	NPC225307
0.8639	High Similarity	NPC476356
0.863	High Similarity	NPC106944
0.8627	High Similarity	NPC115203
0.8627	High Similarity	NPC61604
0.8627	High Similarity	NPC150442
0.8627	High Similarity	NPC44730
0.8627	High Similarity	NPC245615
0.8627	High Similarity	NPC299706
0.8627	High Similarity	NPC115466
0.8625	High Similarity	NPC658
0.8625	High Similarity	NPC197708
0.8621	High Similarity	NPC195196
0.8611	High Similarity	NPC55040
0.8609	High Similarity	NPC111785
0.8608	High Similarity	NPC227297
0.8592	High Similarity	NPC248307
0.8592	High Similarity	NPC246869
0.8592	High Similarity	NPC65942

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC261122 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	225
0.1-0.2	804
0.2-0.3	1576
0.3-0.4	2819
0.4-0.5	1992
0.5-0.6	1163
0.6-0.7	501
0.7-0.8	76
0.8-0.85	4
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8951	High Similarity	NPD7266	Discontinued
0.8366	Intermediate Similarity	NPD1653	Approved
0.8242	Intermediate Similarity	NPD7685	Pre-registration
0.811	Intermediate Similarity	NPD7228	Approved
0.8105	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7941	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7904	Intermediate Similarity	NPD7472	Approved
0.7901	Intermediate Similarity	NPD6234	Discontinued
0.7844	Intermediate Similarity	NPD7054	Approved
0.7823	Intermediate Similarity	NPD3027	Phase 3
0.7812	Intermediate Similarity	NPD37	Approved
0.7798	Intermediate Similarity	NPD7074	Phase 3
0.7784	Intermediate Similarity	NPD3818	Discontinued
0.7778	Intermediate Similarity	NPD4967	Phase 2
0.7778	Intermediate Similarity	NPD4965	Approved
0.7778	Intermediate Similarity	NPD4966	Approved
0.7778	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7765	Intermediate Similarity	NPD7808	Phase 3
0.7764	Intermediate Similarity	NPD8455	Phase 2
0.7742	Intermediate Similarity	NPD6190	Approved
0.7722	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7706	Intermediate Similarity	NPD7240	Approved
0.7706	Intermediate Similarity	NPD7251	Discontinued
0.7676	Intermediate Similarity	NPD1357	Approved
0.7661	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7647	Intermediate Similarity	NPD6797	Phase 2
0.7613	Intermediate Similarity	NPD6674	Discontinued
0.759	Intermediate Similarity	NPD7199	Phase 2
0.755	Intermediate Similarity	NPD1613	Approved
0.755	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7544	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7517	Intermediate Similarity	NPD3705	Approved
0.7514	Intermediate Similarity	NPD8313	Approved
0.7514	Intermediate Similarity	NPD8312	Approved
0.75	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6559	Discontinued
0.7456	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7456	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7456	Intermediate Similarity	NPD6166	Phase 2
0.741	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7397	Intermediate Similarity	NPD1091	Approved
0.7396	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD7680	Approved
0.7381	Intermediate Similarity	NPD8127	Discontinued
0.7326	Intermediate Similarity	NPD5844	Phase 1
0.7292	Intermediate Similarity	NPD5536	Phase 2
0.7285	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD1934	Approved
0.7268	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7229	Intermediate Similarity	NPD2977	Approved
0.7229	Intermediate Similarity	NPD2978	Approved
0.7225	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD7097	Phase 1
0.7169	Intermediate Similarity	NPD7945	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6233	Phase 2
0.7143	Intermediate Similarity	NPD3882	Suspended
0.7143	Intermediate Similarity	NPD5058	Phase 3
0.7126	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD4628	Phase 3
0.7125	Intermediate Similarity	NPD8166	Discontinued
0.7113	Intermediate Similarity	NPD228	Approved
0.7097	Intermediate Similarity	NPD3620	Phase 2
0.7097	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD3817	Phase 2
0.7079	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7071	Intermediate Similarity	NPD1358	Approved
0.7067	Intermediate Similarity	NPD2983	Phase 2
0.7067	Intermediate Similarity	NPD2982	Phase 2
0.7059	Intermediate Similarity	NPD4908	Phase 1
0.7051	Intermediate Similarity	NPD230	Phase 1
0.7048	Intermediate Similarity	NPD4380	Phase 2
0.7035	Intermediate Similarity	NPD6232	Discontinued
0.7024	Intermediate Similarity	NPD1465	Phase 2
0.7024	Intermediate Similarity	NPD2801	Approved
0.7013	Intermediate Similarity	NPD7095	Approved
0.7011	Intermediate Similarity	NPD7473	Discontinued
0.7	Intermediate Similarity	NPD2981	Phase 2
0.7	Intermediate Similarity	NPD7075	Discontinued
0.6994	Remote Similarity	NPD4357	Discontinued
0.6993	Remote Similarity	NPD9494	Approved
0.6993	Remote Similarity	NPD2861	Phase 2
0.6987	Remote Similarity	NPD4060	Phase 1
0.6968	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD6798	Discontinued
0.6966	Remote Similarity	NPD7549	Discontinued
0.6957	Remote Similarity	NPD1652	Phase 2
0.6951	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD1933	Approved
0.6943	Remote Similarity	NPD4340	Discontinued
0.6933	Remote Similarity	NPD6783	Clinical (unspecified phase)
0.6927	Remote Similarity	NPD8151	Discontinued
0.691	Remote Similarity	NPD7038	Approved
0.691	Remote Similarity	NPD7039	Approved
0.6899	Remote Similarity	NPD6653	Approved
0.6899	Remote Similarity	NPD2492	Phase 1
0.6897	Remote Similarity	NPD5283	Phase 1
0.6886	Remote Similarity	NPD7458	Discontinued
0.6883	Remote Similarity	NPD3018	Phase 2
0.6882	Remote Similarity	NPD5402	Approved
0.6879	Remote Similarity	NPD3134	Approved
0.6875	Remote Similarity	NPD3751	Discontinued
0.6859	Remote Similarity	NPD3764	Approved
0.6852	Remote Similarity	NPD4237	Approved
0.6852	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6852	Remote Similarity	NPD4236	Phase 3
0.6845	Remote Similarity	NPD7028	Phase 2
0.6842	Remote Similarity	NPD7768	Phase 2
0.6835	Remote Similarity	NPD6355	Discontinued
0.6835	Remote Similarity	NPD5124	Phase 1
0.6835	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD5762	Approved
0.6832	Remote Similarity	NPD5763	Approved
0.6828	Remote Similarity	NPD7843	Approved
0.6826	Remote Similarity	NPD3686	Approved
0.6826	Remote Similarity	NPD3687	Approved
0.6824	Remote Similarity	NPD6818	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD5563	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD7819	Suspended
0.6821	Remote Similarity	NPD5494	Approved
0.6813	Remote Similarity	NPD5588	Approved
0.681	Remote Similarity	NPD4110	Phase 3
0.681	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6805	Remote Similarity	NPD7411	Suspended
0.6805	Remote Similarity	NPD6386	Approved
0.6805	Remote Similarity	NPD6385	Approved
0.6802	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.68	Remote Similarity	NPD5125	Phase 3
0.68	Remote Similarity	NPD5126	Approved
0.6788	Remote Similarity	NPD1511	Approved
0.6784	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6776	Remote Similarity	NPD6841	Approved
0.6776	Remote Similarity	NPD6843	Phase 3
0.6776	Remote Similarity	NPD6842	Approved
0.6772	Remote Similarity	NPD4140	Approved
0.6772	Remote Similarity	NPD1558	Phase 1
0.677	Remote Similarity	NPD2935	Discontinued
0.6766	Remote Similarity	NPD5403	Approved
0.6759	Remote Similarity	NPD969	Suspended
0.6755	Remote Similarity	NPD3496	Discontinued
0.6754	Remote Similarity	NPD7435	Discontinued
0.6752	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.675	Remote Similarity	NPD4536	Approved
0.675	Remote Similarity	NPD4537	Clinical (unspecified phase)
0.675	Remote Similarity	NPD4538	Approved
0.675	Remote Similarity	NPD4978	Clinical (unspecified phase)
0.6748	Remote Similarity	NPD3060	Approved
0.6748	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6743	Remote Similarity	NPD3787	Discontinued
0.673	Remote Similarity	NPD447	Suspended
0.6721	Remote Similarity	NPD8434	Phase 2
0.6712	Remote Similarity	NPD5535	Approved
0.6711	Remote Similarity	NPD422	Phase 1
0.6708	Remote Similarity	NPD7033	Discontinued
0.6707	Remote Similarity	NPD6273	Approved
0.6707	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD1512	Approved
0.6689	Remote Similarity	NPD7157	Approved
0.6688	Remote Similarity	NPD3225	Approved
0.6686	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD3455	Phase 2
0.6686	Remote Similarity	NPD5353	Approved
0.6685	Remote Similarity	NPD7906	Approved
0.6684	Remote Similarity	NPD7783	Phase 2
0.6684	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6801	Discontinued
0.6647	Remote Similarity	NPD5401	Approved
0.6633	Remote Similarity	NPD7874	Approved
0.6633	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6632	Remote Similarity	NPD7870	Phase 2
0.6632	Remote Similarity	NPD7871	Phase 2
0.6628	Remote Similarity	NPD5772	Approved
0.6628	Remote Similarity	NPD5773	Approved
0.6626	Remote Similarity	NPD1375	Discontinued
0.6626	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.6625	Remote Similarity	NPD5735	Approved
0.6621	Remote Similarity	NPD3021	Approved
0.6621	Remote Similarity	NPD3022	Approved
0.6615	Remote Similarity	NPD6823	Phase 2
0.6609	Remote Similarity	NPD5604	Discontinued
0.6606	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6606	Remote Similarity	NPD3750	Approved
0.6606	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6605	Remote Similarity	NPD5960	Phase 3
0.6605	Remote Similarity	NPD4108	Discontinued
0.6604	Remote Similarity	NPD4062	Phase 3
0.6603	Remote Similarity	NPD6584	Phase 3
0.6601	Remote Similarity	NPD1610	Phase 2
0.6598	Remote Similarity	NPD7999	Approved
0.6597	Remote Similarity	NPD6782	Approved
0.6597	Remote Similarity	NPD6779	Approved
0.6597	Remote Similarity	NPD6781	Approved
0.6597	Remote Similarity	NPD6776	Approved
0.6597	Remote Similarity	NPD6778	Approved
0.6597	Remote Similarity	NPD6777	Approved
0.6597	Remote Similarity	NPD6780	Approved

Structure

NPC261122 OpenBabel07101718192D 63 67 0 0 1 0 0 0 0 0999 V2000 1.4538 3.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4916 6.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5599 -1.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6500 4.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5160 3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1691 3.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6547 -4.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7839 3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1871 2.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0074 -3.8475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5160 5.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3820 3.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0645 4.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6328 -4.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3781 1.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7839 2.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3383 -3.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8916 3.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2946 -2.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6500 3.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0826 3.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9855 -3.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3820 4.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8735 5.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9418 -3.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7871 4.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2727 -2.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1859 0.6910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4646 1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9179 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 -3.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0519 -0.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1859 -1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0519 0.1910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3198 -0.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4538 0.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 3.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2480 5.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7690 6.0202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9200 -3.0158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3600 2.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0519 2.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 -4.2633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 -1.8968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9179 -1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 -2.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5961 5.2067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5817 -1.5295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 2.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6555 1.2733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 0.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9179 0.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -2.5691 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 1.4538 -1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 55 1 0 0 0 0 3 56 1 0 0 0 0 4 11 1 0 0 0 0 4 24 2 0 0 0 0 5 12 2 0 0 0 0 5 24 1 0 0 0 0 6 13 2 0 0 0 0 6 25 1 0 0 0 0 7 14 2 0 0 0 0 7 26 1 0 0 0 0 8 16 2 0 0 0 0 8 24 1 0 0 0 0 9 15 2 0 0 0 0 9 25 1 0 0 0 0 10 17 2 0 0 0 0 10 26 1 0 0 0 0 11 27 2 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 25 2 0 0 0 0 18 30 1 0 0 0 0 19 26 2 0 0 0 0 19 31 1 0 0 0 0 20 58 1 0 0 0 0 21 57 1 0 0 0 0 22 44 1 0 0 0 0 23 45 2 0 0 0 0 23 57 1 0 0 0 0 27 46 1 0 0 0 0 28 30 2 0 0 0 0 28 47 1 0 0 0 0 29 31 2 0 0 0 0 29 48 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 20 1 1 0 0 0 32 37 1 0 0 0 0 32 62 1 0 0 0 0 33 21 1 6 0 0 0 33 40 1 0 0 0 0 33 59 1 0 0 0 0 34 49 2 0 0 0 0 34 58 1 0 0 0 0 35 50 2 0 0 0 0 35 60 1 0 0 0 0 36 51 2 0 0 0 0 36 61 1 0 0 0 0 37 41 1 0 0 0 0 37 52 1 6 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 53 1 6 0 0 0 39 42 1 0 0 0 0 39 54 1 1 0 0 0 40 60 1 1 0 0 0 41 43 1 1 0 0 0 41 61 1 0 0 0 0 42 59 1 0 0 0 0 42 63 1 1 0 0 0 43 22 1 6 0 0 0 43 62 1 0 0 0 0 43 63 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	49800188
ChEMBL	CHEMBL1224880
ZINC

Physicochemical Properties

Molecular Weight:	882.26
ALogP:	-3.225
MLogP:	3.99
XLogP:	2.126
# Rotatable Bonds:	31
Polar Surface Area:	292.96
# H-Bond Aceptor:	15
# H-Bond Donor:	7
# Rings:	5
# Heavy Atoms:	63

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