NPASS Natural Product

Natural Product: NPC475227

Natural Product ID:	NPC475227
Common Name:	Ajugaside A
IUPAC Name:	(2R,3R,4S,5S,6R)-2-[[(1S,4aS,10aR)-5-hydroxy-7-(1-hydroxypropan-2-yl)-1,4a-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms:
Molecular Formula:	C32H50O14
Standard InCHIKey:	AKJKBBDQAFRAJQ-BVTVIDMQSA-N
Standard InCHI:	InChI=1S/C32H50O14/c1-14(10-33)16-9-15-5-6-19-31(2,13-43-29-26(41)24(39)21(36)17(11-34)44-29)7-4-8-32(19,3)20(15)23(38)28(16)46-30-27(42)25(40)22(37)18(12-35)45-30/h9,14,17-19,21-22,24-27,29-30,33-42H,4-8,10-13H2,1-3H3/t14?,17-,18-,19+,21-,22-,24+,25+,26-,27-,29-,30+,31-,32+/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](OC[C@@]2(C)CCC[C@]3([C@H]2CCc2c3c(O)c(c(c2)C(CO)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO17539	Ajuga decumbens	Species	Lamiaceae	Eukaryota				PMID[9748375]

Biological Activity

Activity Type	# Activity
Others	8

Activity Type	# Activity
Cell Line	4
Others	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT80	Cell Line	Raji	Homo sapiens	Activity	>	80	%	18729518
NPT2	Others	Unspecified		Inhibition	=	91	%	22168134
NPT80	Cell Line	Raji	Homo sapiens	Activity	=	60	%	21218816
NPT80	Cell Line	Raji	Homo sapiens	Activity	>	80	%	21218816
NPT2	Others	Unspecified		Inhibition	=	0	%	PubChem BioAssay data set
NPT2	Others	Unspecified		Inhibition	=	24.9	%	Open TG-GATES in vivo data: Hematology
NPT2	Others	Unspecified		Inhibition	=	68.3	%	Open TG-GATES in vivo data: Hematology

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 NPC475227 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	347
0.1-0.2	1201
0.2-0.3	2494
0.3-0.4	5399
0.4-0.5	6413
0.5-0.6	4613
0.6-0.7	6271
0.7-0.8	3609
0.8-0.85	425
0.85-0.9	83
0.9-0.95	31
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC200645
1.0	High Similarity	NPC106669
0.9793	High Similarity	NPC183380
0.9416	High Similarity	NPC25889
0.9388	High Similarity	NPC179809
0.9379	High Similarity	NPC133251
0.9379	High Similarity	NPC164183
0.9195	High Similarity	NPC474893
0.9195	High Similarity	NPC475940
0.9195	High Similarity	NPC44452
0.9195	High Similarity	NPC220006
0.9195	High Similarity	NPC181452
0.9128	High Similarity	NPC290902
0.9128	High Similarity	NPC474795
0.9128	High Similarity	NPC291326
0.9128	High Similarity	NPC474856
0.9128	High Similarity	NPC130959
0.9128	High Similarity	NPC474834
0.9128	High Similarity	NPC474940
0.9128	High Similarity	NPC303013
0.9128	High Similarity	NPC159697
0.9128	High Similarity	NPC117788
0.9054	High Similarity	NPC272619
0.9054	High Similarity	NPC286245
0.9007	High Similarity	NPC469706
0.9007	High Similarity	NPC260781
0.9007	High Similarity	NPC225815
0.9007	High Similarity	NPC469707
0.9007	High Similarity	NPC214326
0.9007	High Similarity	NPC218041
0.9007	High Similarity	NPC185955
0.9007	High Similarity	NPC182368
0.9007	High Similarity	NPC9933
0.9007	High Similarity	NPC145979
0.8986	High Similarity	NPC253015
0.8986	High Similarity	NPC471065
0.8933	High Similarity	NPC224674
0.8933	High Similarity	NPC275284
0.8933	High Similarity	NPC15956
0.8933	High Similarity	NPC193473
0.8933	High Similarity	NPC114505
0.8933	High Similarity	NPC213074
0.8933	High Similarity	NPC31325
0.8897	High Similarity	NPC68292
0.8889	High Similarity	NPC21902
0.8889	High Similarity	NPC474442
0.88	High Similarity	NPC43508
0.88	High Similarity	NPC476301
0.8792	High Similarity	NPC278961
0.8792	High Similarity	NPC113680
0.8766	High Similarity	NPC157783
0.8766	High Similarity	NPC325860
0.8758	High Similarity	NPC472710
0.8758	High Similarity	NPC472709
0.8758	High Similarity	NPC98624
0.8734	High Similarity	NPC1253
0.8734	High Similarity	NPC100936
0.8733	High Similarity	NPC471667
0.8733	High Similarity	NPC79429
0.8733	High Similarity	NPC217635
0.8716	High Similarity	NPC106944
0.8701	High Similarity	NPC2745
0.8701	High Similarity	NPC302915
0.869	High Similarity	NPC227719
0.8675	High Similarity	NPC277867
0.8675	High Similarity	NPC161700
0.8671	High Similarity	NPC185231
0.8671	High Similarity	NPC478269
0.8667	High Similarity	NPC185307
0.8667	High Similarity	NPC470950
0.8636	High Similarity	NPC475224
0.8636	High Similarity	NPC195561
0.8636	High Similarity	NPC158784
0.8627	High Similarity	NPC473876
0.8621	High Similarity	NPC59239
0.8618	High Similarity	NPC125755
0.8609	High Similarity	NPC471063
0.8609	High Similarity	NPC470235
0.8609	High Similarity	NPC129417
0.8609	High Similarity	NPC283995
0.86	High Similarity	NPC476356
0.86	High Similarity	NPC253878
0.859	High Similarity	NPC78809
0.8581	High Similarity	NPC470413
0.8581	High Similarity	NPC473621
0.8581	High Similarity	NPC304152
0.8581	High Similarity	NPC138738
0.8571	High Similarity	NPC295573
0.8571	High Similarity	NPC470208
0.8562	High Similarity	NPC473480
0.8562	High Similarity	NPC478267
0.8562	High Similarity	NPC474397
0.8562	High Similarity	NPC15538
0.8553	High Similarity	NPC38041
0.8553	High Similarity	NPC475096
0.8553	High Similarity	NPC279298
0.8553	High Similarity	NPC22150
0.8552	High Similarity	NPC312341
0.8543	High Similarity	NPC46092
0.8543	High Similarity	NPC37793
0.8533	High Similarity	NPC471414
0.8533	High Similarity	NPC472711
0.8526	High Similarity	NPC469944
0.8526	High Similarity	NPC226108
0.8526	High Similarity	NPC272552
0.8526	High Similarity	NPC46283
0.8526	High Similarity	NPC322899
0.8526	High Similarity	NPC134911
0.8526	High Similarity	NPC44192
0.8516	High Similarity	NPC477612
0.8514	High Similarity	NPC177035
0.8514	High Similarity	NPC199459
0.8514	High Similarity	NPC52277
0.8506	High Similarity	NPC270751
0.8506	High Similarity	NPC280945
0.8506	High Similarity	NPC212142
0.8503	High Similarity	NPC35731
0.8497	Intermediate Similarity	NPC99515
0.8497	Intermediate Similarity	NPC276753
0.8497	Intermediate Similarity	NPC205796
0.8497	Intermediate Similarity	NPC190714
0.8497	Intermediate Similarity	NPC112861
0.8493	Intermediate Similarity	NPC321086
0.8491	Intermediate Similarity	NPC147743
0.8491	Intermediate Similarity	NPC4809
0.8491	Intermediate Similarity	NPC73517
0.8487	Intermediate Similarity	NPC473845
0.8487	Intermediate Similarity	NPC76176
0.8487	Intermediate Similarity	NPC469313
0.8487	Intermediate Similarity	NPC473108
0.8487	Intermediate Similarity	NPC138227
0.8487	Intermediate Similarity	NPC168579
0.8483	Intermediate Similarity	NPC99795
0.8477	Intermediate Similarity	NPC60249
0.8477	Intermediate Similarity	NPC48309
0.8477	Intermediate Similarity	NPC5262
0.8477	Intermediate Similarity	NPC472714
0.8471	Intermediate Similarity	NPC20050
0.8471	Intermediate Similarity	NPC306267
0.8452	Intermediate Similarity	NPC321657
0.8452	Intermediate Similarity	NPC318373
0.8452	Intermediate Similarity	NPC211561
0.8443	Intermediate Similarity	NPC475054
0.8442	Intermediate Similarity	NPC227902
0.8442	Intermediate Similarity	NPC39657
0.8438	Intermediate Similarity	NPC212614
0.8438	Intermediate Similarity	NPC471404
0.8438	Intermediate Similarity	NPC205613
0.8438	Intermediate Similarity	NPC159526
0.8438	Intermediate Similarity	NPC106601
0.8438	Intermediate Similarity	NPC151474
0.8438	Intermediate Similarity	NPC86630
0.8431	Intermediate Similarity	NPC18979
0.8431	Intermediate Similarity	NPC472457
0.8431	Intermediate Similarity	NPC90645
0.8428	Intermediate Similarity	NPC228357
0.8421	Intermediate Similarity	NPC477898
0.8421	Intermediate Similarity	NPC472451
0.8415	Intermediate Similarity	NPC286809
0.8411	Intermediate Similarity	NPC472791
0.8411	Intermediate Similarity	NPC76871
0.8411	Intermediate Similarity	NPC472792
0.8408	Intermediate Similarity	NPC233467
0.8408	Intermediate Similarity	NPC59692
0.8408	Intermediate Similarity	NPC476452
0.8387	Intermediate Similarity	NPC248132
0.8387	Intermediate Similarity	NPC175976
0.8387	Intermediate Similarity	NPC226153
0.8387	Intermediate Similarity	NPC130449
0.8387	Intermediate Similarity	NPC95990
0.8387	Intermediate Similarity	NPC304048
0.8378	Intermediate Similarity	NPC187194
0.8378	Intermediate Similarity	NPC87696
0.8378	Intermediate Similarity	NPC476411
0.8377	Intermediate Similarity	NPC96576
0.8377	Intermediate Similarity	NPC233980
0.8373	Intermediate Similarity	NPC32723
0.8373	Intermediate Similarity	NPC469773
0.8373	Intermediate Similarity	NPC469776
0.8373	Intermediate Similarity	NPC469778
0.8373	Intermediate Similarity	NPC100925
0.8373	Intermediate Similarity	NPC469775
0.8373	Intermediate Similarity	NPC469772
0.8373	Intermediate Similarity	NPC295941
0.8373	Intermediate Similarity	NPC469777
0.8373	Intermediate Similarity	NPC135334
0.8373	Intermediate Similarity	NPC469774
0.8366	Intermediate Similarity	NPC187774
0.8366	Intermediate Similarity	NPC472712
0.8366	Intermediate Similarity	NPC473045
0.8366	Intermediate Similarity	NPC473046
0.8366	Intermediate Similarity	NPC118385
0.8366	Intermediate Similarity	NPC472713
0.8366	Intermediate Similarity	NPC25292
0.8366	Intermediate Similarity	NPC84181
0.8355	Intermediate Similarity	NPC469559
0.8355	Intermediate Similarity	NPC246947
0.8355	Intermediate Similarity	NPC475084
0.8355	Intermediate Similarity	NPC189115
0.8355	Intermediate Similarity	NPC186033

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC475227 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	324
0.1-0.2	902
0.2-0.3	1812
0.3-0.4	2758
0.4-0.5	1791
0.5-0.6	992
0.6-0.7	472
0.7-0.8	108
0.8-0.85	1
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9172	High Similarity	NPD6674	Discontinued
0.8303	Intermediate Similarity	NPD7228	Approved
0.7881	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7881	Intermediate Similarity	NPD3620	Phase 2
0.7879	Intermediate Similarity	NPD6234	Discontinued
0.7853	Intermediate Similarity	NPD8455	Phase 2
0.7806	Intermediate Similarity	NPD7266	Discontinued
0.7803	Intermediate Similarity	NPD8313	Approved
0.7803	Intermediate Similarity	NPD8312	Approved
0.7791	Intermediate Similarity	NPD7240	Approved
0.7791	Intermediate Similarity	NPD37	Approved
0.7778	Intermediate Similarity	NPD7074	Phase 3
0.7763	Intermediate Similarity	NPD1613	Approved
0.7763	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7758	Intermediate Similarity	NPD4965	Approved
0.7758	Intermediate Similarity	NPD4966	Approved
0.7758	Intermediate Similarity	NPD4967	Phase 2
0.7719	Intermediate Similarity	NPD7054	Approved
0.7707	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7674	Intermediate Similarity	NPD7472	Approved
0.7654	Intermediate Similarity	NPD1653	Approved
0.7632	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7566	Intermediate Similarity	NPD3027	Phase 3
0.755	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7543	Intermediate Similarity	NPD7808	Phase 3
0.7516	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1091	Approved
0.75	Intermediate Similarity	NPD3705	Approved
0.7486	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7486	Intermediate Similarity	NPD7251	Discontinued
0.7484	Intermediate Similarity	NPD5735	Approved
0.7471	Intermediate Similarity	NPD7199	Phase 2
0.7471	Intermediate Similarity	NPD8127	Discontinued
0.7467	Intermediate Similarity	NPD8651	Approved
0.7446	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.743	Intermediate Similarity	NPD7906	Approved
0.7429	Intermediate Similarity	NPD6797	Phase 2
0.7419	Intermediate Similarity	NPD4060	Phase 1
0.7416	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7414	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7414	Intermediate Similarity	NPD5844	Phase 1
0.7401	Intermediate Similarity	NPD7313	Approved
0.7401	Intermediate Similarity	NPD7310	Approved
0.7401	Intermediate Similarity	NPD7312	Approved
0.7401	Intermediate Similarity	NPD7311	Approved
0.7386	Intermediate Similarity	NPD4908	Phase 1
0.738	Intermediate Similarity	NPD7680	Approved
0.7362	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.736	Intermediate Similarity	NPD7309	Approved
0.7351	Intermediate Similarity	NPD6696	Suspended
0.7341	Intermediate Similarity	NPD6166	Phase 2
0.7341	Intermediate Similarity	NPD27	Approved
0.7341	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7341	Intermediate Similarity	NPD2489	Approved
0.7341	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7338	Intermediate Similarity	NPD4625	Phase 3
0.7326	Intermediate Similarity	NPD3051	Approved
0.732	Intermediate Similarity	NPD2861	Phase 2
0.7308	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7283	Intermediate Similarity	NPD2969	Approved
0.7283	Intermediate Similarity	NPD2970	Approved
0.7283	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD4663	Approved
0.7278	Intermediate Similarity	NPD7097	Phase 1
0.7257	Intermediate Similarity	NPD3818	Discontinued
0.7255	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD5763	Approved
0.725	Intermediate Similarity	NPD5762	Approved
0.7248	Intermediate Similarity	NPD5126	Approved
0.7248	Intermediate Similarity	NPD5125	Phase 3
0.7235	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7207	Intermediate Similarity	NPD4577	Approved
0.7207	Intermediate Similarity	NPD4578	Approved
0.7197	Intermediate Similarity	NPD4140	Approved
0.7191	Intermediate Similarity	NPD6559	Discontinued
0.7191	Intermediate Similarity	NPD7685	Pre-registration
0.7181	Intermediate Similarity	NPD1357	Approved
0.7171	Intermediate Similarity	NPD5327	Phase 3
0.7171	Intermediate Similarity	NPD4749	Approved
0.7168	Intermediate Similarity	NPD6959	Discontinued
0.7152	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD7157	Approved
0.7135	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD5058	Phase 3
0.7118	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7117	Intermediate Similarity	NPD8166	Discontinued
0.7102	Intermediate Similarity	NPD7473	Discontinued
0.7095	Intermediate Similarity	NPD7340	Approved
0.7093	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD7458	Discontinued
0.7081	Intermediate Similarity	NPD6100	Approved
0.7081	Intermediate Similarity	NPD6099	Approved
0.7078	Intermediate Similarity	NPD3094	Phase 2
0.707	Intermediate Similarity	NPD7985	Registered
0.7059	Intermediate Similarity	NPD1934	Approved
0.7044	Intermediate Similarity	NPD3657	Discovery
0.7039	Intermediate Similarity	NPD1610	Phase 2
0.7029	Intermediate Similarity	NPD3787	Discontinued
0.7029	Intermediate Similarity	NPD6232	Discontinued
0.7026	Intermediate Similarity	NPD7783	Phase 2
0.7026	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD4108	Discontinued
0.7018	Intermediate Similarity	NPD1465	Phase 2
0.7012	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD7982	Clinical (unspecified phase)
0.701	Intermediate Similarity	NPD8151	Discontinued
0.7	Intermediate Similarity	NPD4097	Suspended
0.7	Intermediate Similarity	NPD6353	Approved
0.6994	Remote Similarity	NPD7833	Phase 2
0.6994	Remote Similarity	NPD7832	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD7831	Phase 2
0.6978	Remote Similarity	NPD8053	Approved
0.6978	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6978	Remote Similarity	NPD8054	Approved
0.6957	Remote Similarity	NPD4536	Approved
0.6957	Remote Similarity	NPD4537	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD6841	Approved
0.6957	Remote Similarity	NPD6842	Approved
0.6957	Remote Similarity	NPD6843	Phase 3
0.6957	Remote Similarity	NPD4538	Approved
0.6948	Remote Similarity	NPD3600	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD7843	Approved
0.6937	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD5124	Phase 1
0.6933	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.6932	Remote Similarity	NPD6071	Discontinued
0.6928	Remote Similarity	NPD3092	Approved
0.6927	Remote Similarity	NPD7697	Approved
0.6927	Remote Similarity	NPD7696	Phase 3
0.6927	Remote Similarity	NPD7698	Approved
0.6909	Remote Similarity	NPD4628	Phase 3
0.6909	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6909	Remote Similarity	NPD4110	Phase 3
0.6905	Remote Similarity	NPD5261	Clinical (unspecified phase)
0.6899	Remote Similarity	NPD7095	Approved
0.6897	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6892	Remote Similarity	NPD5283	Phase 1
0.6892	Remote Similarity	NPD1398	Phase 1
0.6886	Remote Similarity	NPD7040	Clinical (unspecified phase)
0.6886	Remote Similarity	NPD7041	Phase 2
0.6886	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6882	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD2563	Approved
0.6879	Remote Similarity	NPD2560	Approved
0.6879	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD6823	Phase 2
0.6872	Remote Similarity	NPD3751	Discontinued
0.6872	Remote Similarity	NPD7701	Phase 2
0.6871	Remote Similarity	NPD228	Approved
0.6867	Remote Similarity	NPD2677	Approved
0.6859	Remote Similarity	NPD6780	Approved
0.6859	Remote Similarity	NPD6776	Approved
0.6859	Remote Similarity	NPD6778	Approved
0.6859	Remote Similarity	NPD6779	Approved
0.6859	Remote Similarity	NPD6781	Approved
0.6859	Remote Similarity	NPD6782	Approved
0.6859	Remote Similarity	NPD6777	Approved
0.6854	Remote Similarity	NPD4481	Phase 3
0.6845	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD7699	Phase 2
0.6842	Remote Similarity	NPD7028	Phase 2
0.6842	Remote Similarity	NPD7700	Phase 2
0.6839	Remote Similarity	NPD7435	Discontinued
0.6821	Remote Similarity	NPD7819	Suspended
0.6818	Remote Similarity	NPD4666	Phase 3
0.6818	Remote Similarity	NPD5494	Approved
0.681	Remote Similarity	NPD5960	Phase 3
0.681	Remote Similarity	NPD6028	Clinical (unspecified phase)
0.681	Remote Similarity	NPD5588	Approved
0.681	Remote Similarity	NPD6029	Clinical (unspecified phase)
0.6804	Remote Similarity	NPD7871	Phase 2
0.6804	Remote Similarity	NPD7870	Phase 2
0.68	Remote Similarity	NPD6671	Approved
0.6797	Remote Similarity	NPD4626	Approved
0.6791	Remote Similarity	NPD2490	Approved
0.6791	Remote Similarity	NPD2488	Approved
0.6776	Remote Similarity	NPD7741	Discontinued
0.6776	Remote Similarity	NPD3091	Approved
0.6768	Remote Similarity	NPD7801	Approved
0.6763	Remote Similarity	NPD5722	Discontinued
0.6761	Remote Similarity	NPD5709	Phase 3
0.6744	Remote Similarity	NPD4380	Phase 2
0.6736	Remote Similarity	NPD2494	Approved
0.6736	Remote Similarity	NPD2493	Approved
0.6732	Remote Similarity	NPD5691	Approved
0.6728	Remote Similarity	NPD6355	Discontinued
0.6727	Remote Similarity	NPD1375	Discontinued
0.6724	Remote Similarity	NPD2977	Approved
0.6724	Remote Similarity	NPD2978	Approved
0.6724	Remote Similarity	NPD2801	Approved
0.6724	Remote Similarity	NPD5929	Approved
0.672	Remote Similarity	NPD8150	Discontinued
0.6718	Remote Similarity	NPD4582	Approved
0.6718	Remote Similarity	NPD4583	Approved
0.6718	Remote Similarity	NPD8319	Approved
0.6718	Remote Similarity	NPD8320	Phase 1
0.6717	Remote Similarity	NPD7875	Clinical (unspecified phase)

Structure

NPC475227 OpenBabel07101718192D 46 50 0 0 1 0 0 0 0 0999 V2000 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9641 -2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4641 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9641 -3.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4641 -4.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4641 -4.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9641 -3.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4641 -1.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9641 -3.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9641 -5.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9641 -5.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9641 -3.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 19 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 31 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 16 28 2 0 0 0 0 17 11 1 1 0 0 0 17 21 1 0 0 0 0 17 44 1 0 0 0 0 18 12 1 1 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 19 31 1 6 0 0 0 19 32 1 0 0 0 0 20 23 2 0 0 0 0 20 32 1 0 0 0 0 21 24 1 0 0 0 0 21 36 1 6 0 0 0 22 25 1 0 0 0 0 22 37 1 6 0 0 0 23 28 1 0 0 0 0 23 38 1 0 0 0 0 24 26 1 0 0 0 0 24 39 1 1 0 0 0 25 27 1 0 0 0 0 25 40 1 1 0 0 0 26 29 1 0 0 0 0 26 41 1 6 0 0 0 27 30 1 0 0 0 0 27 42 1 6 0 0 0 28 46 1 0 0 0 0 29 43 1 1 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 1 0 0 0 31 2 1 1 0 0 0 32 3 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	10770608
ChEMBL	CHEMBL501422
ZINC

Physicochemical Properties

Molecular Weight:	658.32
ALogP:	-4.6101
MLogP:	3.44
XLogP:	0.869
# Rotatable Bonds:	22
Polar Surface Area:	239.22
# H-Bond Aceptor:	12
# H-Bond Donor:	10
# Rings:	5
# Heavy Atoms:	46

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