NPASS Natural Product

Natural Product: NPC93610

Natural Product ID:	NPC93610
Common Name:	Manassantin B
IUPAC Name:	(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol
Synonyms:
Molecular Formula:	C41H48O11
Standard InCHIKey:	GSWZMFDCPMPHDL-FZBBBUCASA-N
Standard InCHI:	InChI=1S/C41H48O11/c1-22-23(2)41(29-12-16-33(36(20-29)47-8)51-25(4)39(43)27-10-14-31-37(18-27)49-21-48-31)52-40(22)28-11-15-32(35(19-28)46-7)50-24(3)38(42)26-9-13-30(44-5)34(17-26)45-6/h9-20,22-25,38-43H,21H2,1-8H3/t22-,23-,24-,25-,38+,39+,40+,41+/m1/s1
Canonical SMILES:	COc1cc(ccc1O[C@@H]([C@@H](c1ccc(c(c1)OC)OC)O)C)[C@H]1O[C@@H]([C@@H]([C@H]1C)C)c1ccc(c(c1)OC)O[C@@H]([C@@H](c1ccc2c(c1)OCO2)O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO12012	Saururus cernuus	Species	Saururaceae	Eukaryota		PMID[15165135]
NPO20323	Saururus chinensis	Species	Saururaceae	Eukaryota	Roots	PMID[24359277]
NPO12012	Saururus cernuus	Species	Saururaceae	Eukaryota		DOI[10.1016/S0040-4039(01)99818-1]
NPO20323	Saururus chinensis	Species	Saururaceae	Eukaryota	Root	PMID[14750033]

Biological Activity

Activity Type	# Activity
EC50	1
IC50	2
Others	4

Activity Type	# Activity
Organism	1
Others	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	3	nM	15165135
NPT2	Others	Unspecified		Activity	<	50	%	15165135
NPT2	Others	Unspecified		IC50	=	3	nM	16872154
NPT2	Others	Unspecified		Ratio CC50/EC50	=	116.4		24359277
NPT2	Others	Unspecified		CC50	>	200000	nM	24359277
NPT164	Organism	Human herpesvirus 4	Human herpesvirus 4	EC50	=	1720	nM	24359277

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 NPC93610 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	288
0.1-0.2	1086
0.2-0.3	2313
0.3-0.4	5706
0.4-0.5	7173
0.5-0.6	3936
0.6-0.7	6481
0.7-0.8	3081
0.8-0.85	597
0.85-0.9	186
0.9-0.95	36
0.95-1	6

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC241846
0.9857	High Similarity	NPC226153
0.9857	High Similarity	NPC304048
0.971	High Similarity	NPC302506
0.9571	High Similarity	NPC179521
0.9507	High Similarity	NPC99183
0.9493	High Similarity	NPC260842
0.9357	High Similarity	NPC470372
0.9301	High Similarity	NPC276753
0.9301	High Similarity	NPC205796
0.9291	High Similarity	NPC246947
0.9275	High Similarity	NPC93783
0.9231	High Similarity	NPC22150
0.9231	High Similarity	NPC279298
0.9231	High Similarity	NPC38041
0.9178	High Similarity	NPC475224
0.9167	High Similarity	NPC112861
0.9161	High Similarity	NPC471063
0.911	High Similarity	NPC473266
0.911	High Similarity	NPC470826
0.911	High Similarity	NPC470098
0.9097	High Similarity	NPC18979
0.9091	High Similarity	NPC185307
0.9091	High Similarity	NPC477898
0.9091	High Similarity	NPC470950
0.9079	High Similarity	NPC7191
0.9079	High Similarity	NPC149873
0.9078	High Similarity	NPC156376
0.9071	High Similarity	NPC77861
0.9067	High Similarity	NPC11411
0.9058	High Similarity	NPC219671
0.9058	High Similarity	NPC259742
0.9058	High Similarity	NPC104077
0.9058	High Similarity	NPC147616
0.9028	High Similarity	NPC470235
0.9028	High Similarity	NPC129417
0.9028	High Similarity	NPC84181
0.9028	High Similarity	NPC283995
0.9021	High Similarity	NPC476356
0.9014	High Similarity	NPC55793
0.9	High Similarity	NPC142547
0.9	High Similarity	NPC135777
0.8986	High Similarity	NPC329343
0.8986	High Similarity	NPC324517
0.8986	High Similarity	NPC321972
0.898	High Similarity	NPC55715
0.898	High Similarity	NPC51328
0.898	High Similarity	NPC95392
0.898	High Similarity	NPC55158
0.898	High Similarity	NPC35877
0.898	High Similarity	NPC286235
0.8966	High Similarity	NPC43508
0.8966	High Similarity	NPC476301
0.8958	High Similarity	NPC46092
0.8951	High Similarity	NPC472711
0.8951	High Similarity	NPC471908
0.8919	High Similarity	NPC98624
0.8912	High Similarity	NPC130449
0.8912	High Similarity	NPC248132
0.8897	High Similarity	NPC79429
0.8897	High Similarity	NPC471415
0.8897	High Similarity	NPC217635
0.8897	High Similarity	NPC471667
0.8897	High Similarity	NPC470097
0.8897	High Similarity	NPC114119
0.8865	High Similarity	NPC18576
0.8846	High Similarity	NPC59516
0.8844	High Similarity	NPC213074
0.8844	High Similarity	NPC114505
0.8844	High Similarity	NPC275284
0.8844	High Similarity	NPC15956
0.8844	High Similarity	NPC327412
0.8844	High Similarity	NPC193473
0.8844	High Similarity	NPC320970
0.8844	High Similarity	NPC224674
0.8844	High Similarity	NPC31325
0.8844	High Similarity	NPC328567
0.8844	High Similarity	NPC39657
0.8844	High Similarity	NPC320671
0.8836	High Similarity	NPC469586
0.8828	High Similarity	NPC113680
0.8828	High Similarity	NPC278961
0.8811	High Similarity	NPC123526
0.8811	High Similarity	NPC193666
0.8811	High Similarity	NPC88640
0.88	High Similarity	NPC478268
0.8794	High Similarity	NPC187194
0.8794	High Similarity	NPC476411
0.8794	High Similarity	NPC47181
0.8786	High Similarity	NPC106739
0.8786	High Similarity	NPC471505
0.8776	High Similarity	NPC324492
0.8776	High Similarity	NPC317053
0.8768	High Similarity	NPC165128
0.8768	High Similarity	NPC158471
0.8768	High Similarity	NPC57119
0.8768	High Similarity	NPC226862
0.875	High Similarity	NPC106944
0.875	High Similarity	NPC226547
0.8741	High Similarity	NPC470413
0.8741	High Similarity	NPC138738
0.8732	High Similarity	NPC101624
0.8732	High Similarity	NPC184938
0.8732	High Similarity	NPC174191
0.8725	High Similarity	NPC44452
0.8723	High Similarity	NPC169973
0.8718	High Similarity	NPC100425
0.8707	High Similarity	NPC272619
0.8707	High Similarity	NPC286245
0.8707	High Similarity	NPC181615
0.8701	High Similarity	NPC478269
0.8675	High Similarity	NPC233467
0.8675	High Similarity	NPC474442
0.8675	High Similarity	NPC59692
0.8671	High Similarity	NPC199459
0.8671	High Similarity	NPC177035
0.8671	High Similarity	NPC52277
0.8671	High Similarity	NPC25695
0.8671	High Similarity	NPC172818
0.8667	High Similarity	NPC238140
0.8662	High Similarity	NPC90083
0.8662	High Similarity	NPC170779
0.8658	High Similarity	NPC270751
0.8643	High Similarity	NPC271208
0.8643	High Similarity	NPC233224
0.8639	High Similarity	NPC472713
0.8639	High Similarity	NPC187774
0.8639	High Similarity	NPC238216
0.8639	High Similarity	NPC253015
0.8639	High Similarity	NPC84684
0.8639	High Similarity	NPC118385
0.8639	High Similarity	NPC208994
0.8639	High Similarity	NPC185388
0.8639	High Similarity	NPC473046
0.8639	High Similarity	NPC471065
0.8639	High Similarity	NPC472712
0.8633	High Similarity	NPC470084
0.863	High Similarity	NPC60249
0.863	High Similarity	NPC253878
0.8623	High Similarity	NPC213711
0.8623	High Similarity	NPC40352
0.8621	High Similarity	NPC177868
0.8621	High Similarity	NPC266197
0.8621	High Similarity	NPC46591
0.8621	High Similarity	NPC291101
0.8618	High Similarity	NPC115203
0.8611	High Similarity	NPC185908
0.8611	High Similarity	NPC101807
0.8611	High Similarity	NPC283949
0.8611	High Similarity	NPC469981
0.8601	High Similarity	NPC150534
0.8592	High Similarity	NPC25821
0.859	High Similarity	NPC478267
0.8582	High Similarity	NPC158079
0.8582	High Similarity	NPC476345
0.8582	High Similarity	NPC7171
0.8582	High Similarity	NPC115207
0.8582	High Similarity	NPC82111
0.8582	High Similarity	NPC40432
0.8582	High Similarity	NPC228346
0.8582	High Similarity	NPC227160
0.8582	High Similarity	NPC161557
0.8582	High Similarity	NPC27843
0.8581	High Similarity	NPC473909
0.8581	High Similarity	NPC274960
0.8581	High Similarity	NPC180953
0.8581	High Similarity	NPC143120
0.8571	High Similarity	NPC189730
0.8571	High Similarity	NPC12728
0.8571	High Similarity	NPC255566
0.8571	High Similarity	NPC265154
0.8571	High Similarity	NPC298317
0.8571	High Similarity	NPC185071
0.8562	High Similarity	NPC157333
0.8562	High Similarity	NPC471414
0.8562	High Similarity	NPC76871
0.8543	High Similarity	NPC229882
0.8543	High Similarity	NPC472710
0.8543	High Similarity	NPC477612
0.8543	High Similarity	NPC158635
0.8543	High Similarity	NPC472709
0.8533	High Similarity	NPC166584
0.8533	High Similarity	NPC301961
0.8526	High Similarity	NPC100936
0.8526	High Similarity	NPC1253
0.8523	High Similarity	NPC162193
0.8523	High Similarity	NPC260397
0.8523	High Similarity	NPC212890
0.8521	High Similarity	NPC207400
0.8521	High Similarity	NPC181049
0.8521	High Similarity	NPC4940
0.8521	High Similarity	NPC7744
0.8514	High Similarity	NPC25292
0.8514	High Similarity	NPC473045
0.8511	High Similarity	NPC77040
0.8511	High Similarity	NPC42300
0.8511	High Similarity	NPC181079
0.8511	High Similarity	NPC241522
0.8511	High Similarity	NPC174495
0.8511	High Similarity	NPC80600

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC93610 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	271
0.1-0.2	842
0.2-0.3	1533
0.3-0.4	2703
0.4-0.5	1968
0.5-0.6	1125
0.6-0.7	593
0.7-0.8	119
0.8-0.85	7
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8188	Intermediate Similarity	NPD6674	Discontinued
0.8101	Intermediate Similarity	NPD4966	Approved
0.8101	Intermediate Similarity	NPD4967	Phase 2
0.8101	Intermediate Similarity	NPD4965	Approved
0.8012	Intermediate Similarity	NPD7199	Phase 2
0.8	Intermediate Similarity	NPD3705	Approved
0.8	Intermediate Similarity	NPD6234	Discontinued
0.7988	Intermediate Similarity	NPD7228	Approved
0.7974	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7931	Intermediate Similarity	NPD3027	Phase 3
0.7911	Intermediate Similarity	NPD37	Approved
0.7862	Intermediate Similarity	NPD8455	Phase 2
0.7815	Intermediate Similarity	NPD7266	Discontinued
0.7805	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7786	Intermediate Similarity	NPD1357	Approved
0.777	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.777	Intermediate Similarity	NPD1613	Approved
0.7692	Intermediate Similarity	NPD7240	Approved
0.7671	Intermediate Similarity	NPD2861	Phase 2
0.7619	Intermediate Similarity	NPD4908	Phase 1
0.7609	Intermediate Similarity	NPD5283	Phase 1
0.76	Intermediate Similarity	NPD5735	Approved
0.7576	Intermediate Similarity	NPD8127	Discontinued
0.7564	Intermediate Similarity	NPD5058	Phase 3
0.7536	Intermediate Similarity	NPD7843	Approved
0.7533	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7533	Intermediate Similarity	NPD3620	Phase 2
0.7517	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7514	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7157	Approved
0.75	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7097	Phase 1
0.75	Intermediate Similarity	NPD1091	Approved
0.7471	Intermediate Similarity	NPD7074	Phase 3
0.7456	Intermediate Similarity	NPD3818	Discontinued
0.7438	Intermediate Similarity	NPD1653	Approved
0.7432	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7412	Intermediate Similarity	NPD7054	Approved
0.7384	Intermediate Similarity	NPD7685	Pre-registration
0.7368	Intermediate Similarity	NPD7472	Approved
0.7355	Intermediate Similarity	NPD1375	Discontinued
0.7347	Intermediate Similarity	NPD8651	Approved
0.7341	Intermediate Similarity	NPD7808	Phase 3
0.7333	Intermediate Similarity	NPD7095	Approved
0.7317	Intermediate Similarity	NPD2978	Approved
0.7317	Intermediate Similarity	NPD2977	Approved
0.7303	Intermediate Similarity	NPD4060	Phase 1
0.7299	Intermediate Similarity	NPD8312	Approved
0.7299	Intermediate Similarity	NPD8313	Approved
0.7288	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7283	Intermediate Similarity	NPD7680	Approved
0.7267	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD7945	Clinical (unspecified phase)
0.7255	Intermediate Similarity	NPD6355	Discontinued
0.7246	Intermediate Similarity	NPD2684	Approved
0.7244	Intermediate Similarity	NPD5763	Approved
0.7244	Intermediate Similarity	NPD5762	Approved
0.7241	Intermediate Similarity	NPD5846	Approved
0.7241	Intermediate Similarity	NPD6516	Phase 2
0.7235	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD6166	Phase 2
0.7233	Intermediate Similarity	NPD6783	Clinical (unspecified phase)
0.7229	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD5588	Approved
0.7215	Intermediate Similarity	NPD4110	Phase 3
0.7215	Intermediate Similarity	NPD6331	Phase 2
0.7215	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7214	Intermediate Similarity	NPD228	Approved
0.719	Intermediate Similarity	NPD4140	Approved
0.7186	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7184	Intermediate Similarity	NPD7251	Discontinued
0.7171	Intermediate Similarity	NPD6798	Discontinued
0.717	Intermediate Similarity	NPD5084	Clinical (unspecified phase)
0.7162	Intermediate Similarity	NPD5327	Phase 3
0.7161	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7161	Intermediate Similarity	NPD4538	Approved
0.7161	Intermediate Similarity	NPD4536	Approved
0.7159	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7158	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD4236	Phase 3
0.7152	Intermediate Similarity	NPD4237	Approved
0.7143	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1610	Phase 2
0.7135	Intermediate Similarity	NPD7243	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD7028	Phase 2
0.7133	Intermediate Similarity	NPD6584	Phase 3
0.7126	Intermediate Similarity	NPD6797	Phase 2
0.7126	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7124	Intermediate Similarity	NPD6233	Phase 2
0.7123	Intermediate Similarity	NPD5125	Phase 3
0.7123	Intermediate Similarity	NPD5126	Approved
0.7118	Intermediate Similarity	NPD3051	Approved
0.711	Intermediate Similarity	NPD5844	Phase 1
0.7108	Intermediate Similarity	NPD6818	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD4628	Phase 3
0.7097	Intermediate Similarity	NPD6353	Approved
0.7097	Intermediate Similarity	NPD6653	Approved
0.7089	Intermediate Similarity	NPD7037	Approved
0.7086	Intermediate Similarity	NPD6559	Discontinued
0.7083	Intermediate Similarity	NPD7832	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD7833	Phase 2
0.7083	Intermediate Similarity	NPD7831	Phase 2
0.7083	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7078	Intermediate Similarity	NPD1558	Phase 1
0.7078	Intermediate Similarity	NPD5837	Clinical (unspecified phase)
0.7076	Intermediate Similarity	NPD2970	Approved
0.7076	Intermediate Similarity	NPD2969	Approved
0.7071	Intermediate Similarity	NPD3022	Approved
0.7071	Intermediate Similarity	NPD3021	Approved
0.707	Intermediate Similarity	NPD2161	Phase 2
0.7066	Intermediate Similarity	NPD6374	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD1934	Approved
0.7047	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7047	Intermediate Similarity	NPD2983	Phase 2
0.7047	Intermediate Similarity	NPD2982	Phase 2
0.7045	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD7446	Clinical (unspecified phase)
0.7018	Intermediate Similarity	NPD3787	Discontinued
0.7011	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD5773	Approved
0.7006	Intermediate Similarity	NPD5960	Phase 3
0.7006	Intermediate Similarity	NPD5772	Approved
0.698	Remote Similarity	NPD2981	Phase 2
0.6974	Remote Similarity	NPD3018	Phase 2
0.697	Remote Similarity	NPD6055	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD2677	Approved
0.6948	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD7906	Approved
0.6943	Remote Similarity	NPD7119	Phase 2
0.6937	Remote Similarity	NPD3060	Approved
0.6937	Remote Similarity	NPD4162	Approved
0.6936	Remote Similarity	NPD2489	Approved
0.6936	Remote Similarity	NPD27	Approved
0.6933	Remote Similarity	NPD4123	Phase 3
0.6933	Remote Similarity	NPD6582	Phase 2
0.6933	Remote Similarity	NPD3685	Discontinued
0.6933	Remote Similarity	NPD6583	Phase 3
0.6928	Remote Similarity	NPD5752	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD3657	Discovery
0.6923	Remote Similarity	NPD5535	Approved
0.6909	Remote Similarity	NPD3687	Approved
0.6909	Remote Similarity	NPD3686	Approved
0.6909	Remote Similarity	NPD4210	Discontinued
0.6905	Remote Similarity	NPD5563	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6903	Remote Similarity	NPD1726	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD5494	Approved
0.6899	Remote Similarity	NPD4108	Discontinued
0.6897	Remote Similarity	NPD6671	Approved
0.6894	Remote Similarity	NPD8166	Discontinued
0.6894	Remote Similarity	NPD6658	Clinical (unspecified phase)
0.689	Remote Similarity	NPD52	Approved
0.689	Remote Similarity	NPD7527	Clinical (unspecified phase)
0.689	Remote Similarity	NPD5261	Clinical (unspecified phase)
0.689	Remote Similarity	NPD7526	Approved
0.689	Remote Similarity	NPD6273	Approved
0.6872	Remote Similarity	NPD8054	Approved
0.6872	Remote Similarity	NPD8053	Approved
0.6871	Remote Similarity	NPD1548	Phase 1
0.6867	Remote Similarity	NPD2231	Phase 2
0.6867	Remote Similarity	NPD1608	Approved
0.6867	Remote Similarity	NPD2235	Phase 2
0.6867	Remote Similarity	NPD7458	Discontinued
0.6864	Remote Similarity	NPD2560	Approved
0.6864	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6864	Remote Similarity	NPD2563	Approved
0.6864	Remote Similarity	NPD3817	Phase 2
0.6854	Remote Similarity	NPD7549	Discontinued
0.6852	Remote Similarity	NPD6190	Approved
0.6852	Remote Similarity	NPD5241	Discontinued
0.6842	Remote Similarity	NPD3094	Phase 2
0.6839	Remote Similarity	NPD6812	Clinical (unspecified phase)
0.6836	Remote Similarity	NPD7007	Discovery
0.6832	Remote Similarity	NPD5177	Phase 3
0.6829	Remote Similarity	NPD4160	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD3882	Suspended
0.6824	Remote Similarity	NPD7768	Phase 2
0.6821	Remote Similarity	NPD6071	Discontinued
0.6821	Remote Similarity	NPD4749	Approved
0.6821	Remote Similarity	NPD3600	Clinical (unspecified phase)
0.6816	Remote Similarity	NPD7312	Approved
0.6816	Remote Similarity	NPD7311	Approved
0.6816	Remote Similarity	NPD7313	Approved
0.6816	Remote Similarity	NPD7310	Approved
0.6815	Remote Similarity	NPD4340	Discontinued
0.6813	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.6813	Remote Similarity	NPD6002	Phase 3
0.6813	Remote Similarity	NPD6004	Phase 3
0.6813	Remote Similarity	NPD6005	Phase 3
0.6813	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6813	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6809	Remote Similarity	NPD290	Approved
0.6805	Remote Similarity	NPD2801	Approved
0.6803	Remote Similarity	NPD5536	Phase 2
0.68	Remote Similarity	NPD7473	Discontinued
0.68	Remote Similarity	NPD3092	Approved

Structure

CID93610 OpenBabel06191715432D 52 57 0 0 1 0 0 0 0 0999 V2000 -0.5759 -2.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5522 -2.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4662 1.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6699 4.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0931 5.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8283 -2.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4497 1.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 4.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0704 0.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8565 2.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 5.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0649 0.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8674 2.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 4.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2514 -1.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0412 7.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 -1.6092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8090 -1.4013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0540 0.5885 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3776 2.5933 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4552 1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 4.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 -0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2687 3.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 6.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6527 -0.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2742 3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2460 -1.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 5.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0485 0.6930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2437 3.0933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6691 -0.7431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9135 -0.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6363 -0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 2.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6754 4.3472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6864 4.1382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8337 -2.1521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 2.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0358 7.0714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6345 6.2624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6472 -0.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 1.5933 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 5 44 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 8 47 1 0 0 0 0 9 13 2 0 0 0 0 9 26 1 0 0 0 0 10 14 2 0 0 0 0 10 27 1 0 0 0 0 11 15 2 0 0 0 0 11 28 1 0 0 0 0 12 16 2 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 26 2 0 0 0 0 17 34 1 0 0 0 0 18 27 2 0 0 0 0 18 37 1 0 0 0 0 19 28 2 0 0 0 0 19 35 1 0 0 0 0 20 29 2 0 0 0 0 20 36 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 1 1 1 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 2 1 6 0 0 0 23 41 1 0 0 0 0 24 3 1 1 0 0 0 24 38 1 0 0 0 0 24 50 1 0 0 0 0 25 4 1 6 0 0 0 25 39 1 0 0 0 0 25 51 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 30 34 2 0 0 0 0 30 44 1 0 0 0 0 31 37 2 0 0 0 0 31 48 1 0 0 0 0 32 35 2 0 0 0 0 32 50 1 0 0 0 0 33 36 2 0 0 0 0 33 51 1 0 0 0 0 34 45 1 0 0 0 0 35 46 1 0 0 0 0 36 47 1 0 0 0 0 37 49 1 0 0 0 0 38 42 1 6 0 0 0 39 43 1 1 0 0 0 40 28 1 1 0 0 0 40 52 1 0 0 0 0 41 29 1 6 0 0 0 41 52 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10439828
ChEMBL	CHEMBL461308
ZINC

Physicochemical Properties

Molecular Weight:	716.32
ALogP:	-1.8258
MLogP:	4.76
XLogP:	6.245
# Rotatable Bonds:	24
Polar Surface Area:	123.53
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	6
# Heavy Atoms:	52

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