NPASS Natural Product

Natural Product: NPC172937

Natural Product ID:	NPC172937
Common Name:	Vitamin B2
IUPAC Name:	7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
Synonyms:	Vitamin B2
Molecular Formula:	C17H20N4O6
Standard InCHIKey:	AUNGANRZJHBGPY-MBNYWOFBSA-N
Standard InCHI:	InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m1/s1
Canonical SMILES:	OC[C@@H]([C@@H]([C@@H](Cn1c2cc(C)c(cc2nc2c1nc(=O)nc2O)C)O)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
NPO23624	Thalluslaminariae	NA	NA	NA				TCMSP*
NPO24886	Hedysarum multijugum maxim	Species	Fabaceae	Eukaryota				TCMSP*

Biological Activity

Activity Type	# Activity
AC50	3
Potency	19

Activity Type	# Activity
Individual Protein	20
Others	1
Protein-Protein Interaction	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	6309.6	nM	PubChem BioAssay data set
NPT157	Individual Protein	Breast cancer type 1 susceptibility protein	Homo sapiens	Potency	=	3981.1	nM	PubChem BioAssay data set
NPT149	Individual Protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	7079.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	=	10000	nM	PubChem BioAssay data set
NPT1226	Individual Protein	Caspase-7	Homo sapiens	Potency	=	10000	nM	PubChem BioAssay data set
NPT213	Individual Protein	Cytochrome P450 2C19	Homo sapiens	Potency	=	6309.6	nM	PubChem BioAssay data set
NPT213	Individual Protein	Cytochrome P450 2C19	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	11220.2	nM	PubChem BioAssay data set
NPT442	Individual Protein	Ferritin light chain	Equus caballus	Potency	=	11220.2	nM	PubChem BioAssay data set
NPT55	Individual Protein	Putative fructose-1,6-bisphosphate aldolase	Giardia intestinalis	Potency	=	7924.5	nM	PubChem BioAssay data set
NPT150	Individual Protein	Anthrax lethal factor	Bacillus anthracis	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT45	Individual Protein	Ubiquitin carboxyl-terminal hydrolase 2	Homo sapiens	Potency	=	10000	nM	PubChem BioAssay data set
NPT277	Individual Protein	Caspase-1	Homo sapiens	Potency	=	10000	nM	PubChem BioAssay data set
NPT110	Individual Protein	Cytochrome P450 2D6	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT110	Individual Protein	Cytochrome P450 2D6	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT443	Individual Protein	Histone acetyltransferase GCN5	Homo sapiens	Potency		12589.3	nM	PubChem BioAssay data set
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency		6309.6	nM	PubChem BioAssay data set
NPT110	Individual Protein	Cytochrome P450 2D6	Homo sapiens	AC50	=	12589.25	nM	PubChem BioAssay data set
NPT213	Individual Protein	Cytochrome P450 2C19	Homo sapiens	AC50	=	6309.57	nM	PubChem BioAssay data set
NPT208	Individual Protein	Cytochrome P450 1A2	Homo sapiens	AC50	=	7943.28	nM	PubChem BioAssay data set
NPT444	Individual Protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency		31622.8	nM	PubChem BioAssay data set

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 NPC172937 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	144
0.1-0.2	1079
0.2-0.3	8286
0.3-0.4	15478
0.4-0.5	3858
0.5-0.6	1947
0.6-0.7	93
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC94167
0.9536	High Similarity	NPC300631
0.7039	Intermediate Similarity	NPC328683
0.7039	Intermediate Similarity	NPC283130
0.6957	Remote Similarity	NPC158055
0.686	Remote Similarity	NPC154478
0.6647	Remote Similarity	NPC84317
0.6596	Remote Similarity	NPC471195
0.6596	Remote Similarity	NPC471196
0.6584	Remote Similarity	NPC53044
0.6481	Remote Similarity	NPC325479
0.6471	Remote Similarity	NPC324445
0.646	Remote Similarity	NPC226662
0.6437	Remote Similarity	NPC471132
0.6405	Remote Similarity	NPC288232
0.6378	Remote Similarity	NPC133261
0.6369	Remote Similarity	NPC113056
0.6369	Remote Similarity	NPC138293
0.6348	Remote Similarity	NPC27904
0.6324	Remote Similarity	NPC14849
0.631	Remote Similarity	NPC243162
0.6303	Remote Similarity	NPC184437
0.6296	Remote Similarity	NPC197680
0.6296	Remote Similarity	NPC259098
0.629	Remote Similarity	NPC182057
0.629	Remote Similarity	NPC131450
0.629	Remote Similarity	NPC147298
0.6281	Remote Similarity	NPC295548
0.6271	Remote Similarity	NPC477157
0.6271	Remote Similarity	NPC477156
0.6269	Remote Similarity	NPC470786
0.6257	Remote Similarity	NPC68650
0.6236	Remote Similarity	NPC104345
0.623	Remote Similarity	NPC473815
0.6226	Remote Similarity	NPC252878
0.6219	Remote Similarity	NPC225400
0.6218	Remote Similarity	NPC313449
0.6216	Remote Similarity	NPC328611
0.6207	Remote Similarity	NPC321617
0.6188	Remote Similarity	NPC175726
0.6188	Remote Similarity	NPC471155
0.6188	Remote Similarity	NPC474082
0.6188	Remote Similarity	NPC472538
0.6188	Remote Similarity	NPC46427
0.6185	Remote Similarity	NPC472100
0.6168	Remote Similarity	NPC300299
0.6158	Remote Similarity	NPC270241
0.6158	Remote Similarity	NPC245741
0.615	Remote Similarity	NPC326575
0.6133	Remote Similarity	NPC71079
0.6133	Remote Similarity	NPC85651
0.6129	Remote Similarity	NPC248862
0.6127	Remote Similarity	NPC116519
0.6126	Remote Similarity	NPC307396
0.6126	Remote Similarity	NPC62510
0.6115	Remote Similarity	NPC192209
0.6101	Remote Similarity	NPC476990
0.6099	Remote Similarity	NPC474217
0.6096	Remote Similarity	NPC129624
0.6096	Remote Similarity	NPC472122
0.6096	Remote Similarity	NPC475607
0.6096	Remote Similarity	NPC24594
0.6092	Remote Similarity	NPC264589
0.6091	Remote Similarity	NPC97100
0.6091	Remote Similarity	NPC473375
0.6085	Remote Similarity	NPC475685
0.608	Remote Similarity	NPC106118
0.6077	Remote Similarity	NPC477158
0.6069	Remote Similarity	NPC472103
0.6066	Remote Similarity	NPC85918
0.6066	Remote Similarity	NPC471130
0.6065	Remote Similarity	NPC296163
0.6064	Remote Similarity	NPC474081
0.6062	Remote Similarity	NPC202521
0.6061	Remote Similarity	NPC314431
0.6061	Remote Similarity	NPC471199
0.6057	Remote Similarity	NPC254798
0.6053	Remote Similarity	NPC164802
0.6047	Remote Similarity	NPC477155
0.6044	Remote Similarity	NPC476231
0.6044	Remote Similarity	NPC472117
0.6044	Remote Similarity	NPC88970
0.6043	Remote Similarity	NPC475594
0.6037	Remote Similarity	NPC476950
0.6033	Remote Similarity	NPC278366
0.6033	Remote Similarity	NPC127730
0.6032	Remote Similarity	NPC475094
0.6021	Remote Similarity	NPC19679
0.6021	Remote Similarity	NPC477159
0.6012	Remote Similarity	NPC325013
0.601	Remote Similarity	NPC291759
0.601	Remote Similarity	NPC282092
0.6	Remote Similarity	NPC287358
0.6	Remote Similarity	NPC187827
0.6	Remote Similarity	NPC469462
0.6	Remote Similarity	NPC472105
0.6	Remote Similarity	NPC101372
0.599	Remote Similarity	NPC470003
0.5989	Remote Similarity	NPC320064
0.5988	Remote Similarity	NPC6975
0.5988	Remote Similarity	NPC476685
0.5988	Remote Similarity	NPC476687
0.5988	Remote Similarity	NPC476689
0.5979	Remote Similarity	NPC68354
0.5977	Remote Similarity	NPC314186
0.5972	Remote Similarity	NPC248601
0.597	Remote Similarity	NPC470497
0.5968	Remote Similarity	NPC280548
0.5967	Remote Similarity	NPC62104
0.5967	Remote Similarity	NPC1390
0.5966	Remote Similarity	NPC212799
0.5965	Remote Similarity	NPC83214
0.5964	Remote Similarity	NPC9856
0.5962	Remote Similarity	NPC187036
0.596	Remote Similarity	NPC221687
0.5959	Remote Similarity	NPC133591
0.5957	Remote Similarity	NPC472586
0.5956	Remote Similarity	NPC35510
0.5956	Remote Similarity	NPC253667
0.5955	Remote Similarity	NPC475763
0.5952	Remote Similarity	NPC471192
0.5947	Remote Similarity	NPC475761
0.5947	Remote Similarity	NPC270009
0.5947	Remote Similarity	NPC472443
0.5947	Remote Similarity	NPC474041
0.5939	Remote Similarity	NPC319766
0.5938	Remote Similarity	NPC472110
0.5938	Remote Similarity	NPC139291
0.5938	Remote Similarity	NPC472109
0.5938	Remote Similarity	NPC472108
0.5934	Remote Similarity	NPC291359
0.593	Remote Similarity	NPC472539
0.593	Remote Similarity	NPC472540
0.593	Remote Similarity	NPC470787
0.5928	Remote Similarity	NPC207033
0.5928	Remote Similarity	NPC38823
0.5924	Remote Similarity	NPC205652
0.5924	Remote Similarity	NPC313757
0.5919	Remote Similarity	NPC472207
0.5917	Remote Similarity	NPC313352
0.5916	Remote Similarity	NPC15840
0.5915	Remote Similarity	NPC474926
0.5909	Remote Similarity	NPC478039
0.5902	Remote Similarity	NPC73655
0.5901	Remote Similarity	NPC326232
0.59	Remote Similarity	NPC472542
0.59	Remote Similarity	NPC472541
0.5896	Remote Similarity	NPC2823
0.5896	Remote Similarity	NPC22082
0.5896	Remote Similarity	NPC470301
0.5896	Remote Similarity	NPC186284
0.5894	Remote Similarity	NPC113326
0.5894	Remote Similarity	NPC88267
0.5894	Remote Similarity	NPC194390
0.5894	Remote Similarity	NPC224610
0.5892	Remote Similarity	NPC470508
0.5892	Remote Similarity	NPC472106
0.5888	Remote Similarity	NPC276430
0.5888	Remote Similarity	NPC243716
0.5886	Remote Similarity	NPC101139
0.5885	Remote Similarity	NPC475962
0.588	Remote Similarity	NPC98371
0.588	Remote Similarity	NPC313884
0.5873	Remote Similarity	NPC189812
0.5873	Remote Similarity	NPC275305
0.5873	Remote Similarity	NPC329688
0.5873	Remote Similarity	NPC37423
0.5873	Remote Similarity	NPC475097
0.5872	Remote Similarity	NPC476259
0.5872	Remote Similarity	NPC163392
0.5872	Remote Similarity	NPC239762
0.5871	Remote Similarity	NPC149708
0.5871	Remote Similarity	NPC470499
0.587	Remote Similarity	NPC472120
0.587	Remote Similarity	NPC471052
0.587	Remote Similarity	NPC471053
0.587	Remote Similarity	NPC472101
0.587	Remote Similarity	NPC471051
0.5864	Remote Similarity	NPC89987
0.5862	Remote Similarity	NPC52748
0.5862	Remote Similarity	NPC471512
0.586	Remote Similarity	NPC278887
0.5858	Remote Similarity	NPC287401
0.5855	Remote Similarity	NPC472444
0.5852	Remote Similarity	NPC470824
0.5851	Remote Similarity	NPC158129
0.5849	Remote Similarity	NPC15384
0.5849	Remote Similarity	NPC244425
0.5842	Remote Similarity	NPC471743
0.5842	Remote Similarity	NPC476441
0.5842	Remote Similarity	NPC32200
0.5838	Remote Similarity	NPC22883
0.5838	Remote Similarity	NPC95783
0.5838	Remote Similarity	NPC210377
0.5838	Remote Similarity	NPC5719
0.5838	Remote Similarity	NPC217804
0.5838	Remote Similarity	NPC207554
0.5837	Remote Similarity	NPC320968
0.5833	Remote Similarity	NPC285381
0.5833	Remote Similarity	NPC184161

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC172937 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	123
0.1-0.2	465
0.2-0.3	831
0.3-0.4	1519
0.4-0.5	3584
0.5-0.6	2439
0.6-0.7	195
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	3

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD2527	Approved
0.9536	High Similarity	NPD2545	Approved
0.9536	High Similarity	NPD2546	Approved
0.7091	Intermediate Similarity	NPD5423	Phase 2
0.7039	Intermediate Similarity	NPD478	Approved
0.6957	Remote Similarity	NPD6840	Approved
0.6839	Remote Similarity	NPD4985	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD1001	Discontinued
0.6788	Remote Similarity	NPD6301	Phase 2
0.6731	Remote Similarity	NPD1324	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD4711	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD5551	Clinical (unspecified phase)
0.6649	Remote Similarity	NPD6557	Phase 2
0.6647	Remote Similarity	NPD2356	Phase 1
0.6646	Remote Similarity	NPD2146	Clinical (unspecified phase)
0.6627	Remote Similarity	NPD7441	Clinical (unspecified phase)
0.6626	Remote Similarity	NPD6102	Clinical (unspecified phase)
0.6609	Remote Similarity	NPD5715	Clinical (unspecified phase)
0.6603	Remote Similarity	NPD519	Approved
0.6587	Remote Similarity	NPD2129	Approved
0.6568	Remote Similarity	NPD5839	Clinical (unspecified phase)
0.6543	Remote Similarity	NPD3137	Clinical (unspecified phase)
0.6538	Remote Similarity	NPD8022	Clinical (unspecified phase)
0.6531	Remote Similarity	NPD1112	Phase 3
0.6531	Remote Similarity	NPD1111	Phase 3
0.6512	Remote Similarity	NPD6575	Clinical (unspecified phase)
0.6491	Remote Similarity	NPD5881	Clinical (unspecified phase)
0.6485	Remote Similarity	NPD3864	Clinical (unspecified phase)
0.6467	Remote Similarity	NPD7771	Discontinued
0.6452	Remote Similarity	NPD2210	Approved
0.6452	Remote Similarity	NPD2212	Approved
0.6444	Remote Similarity	NPD7890	Discontinued
0.6442	Remote Similarity	NPD1316	Discontinued
0.6441	Remote Similarity	NPD5989	Phase 1
0.6437	Remote Similarity	NPD2603	Clinical (unspecified phase)
0.6433	Remote Similarity	NPD2426	Clinical (unspecified phase)
0.6412	Remote Similarity	NPD7785	Clinical (unspecified phase)
0.6407	Remote Similarity	NPD3068	Approved
0.6407	Remote Similarity	NPD3605	Approved
0.6407	Remote Similarity	NPD6606	Clinical (unspecified phase)
0.6398	Remote Similarity	NPD8408	Discontinued
0.6393	Remote Similarity	NPD6316	Clinical (unspecified phase)
0.6391	Remote Similarity	NPD4430	Phase 2
0.6375	Remote Similarity	NPD2840	Approved
0.6374	Remote Similarity	NPD4351	Clinical (unspecified phase)
0.6369	Remote Similarity	NPD2093	Discontinued
0.6364	Remote Similarity	NPD6396	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD6395	Phase 2
0.6359	Remote Similarity	NPD4091	Approved
0.6353	Remote Similarity	NPD3016	Clinical (unspecified phase)
0.6337	Remote Similarity	NPD5570	Discontinued
0.6332	Remote Similarity	NPD2965	Clinical (unspecified phase)
0.6331	Remote Similarity	NPD4168	Approved
0.6331	Remote Similarity	NPD2578	Phase 3
0.6324	Remote Similarity	NPD3991	Approved
0.6324	Remote Similarity	NPD3994	Approved
0.6324	Remote Similarity	NPD4092	Approved
0.6324	Remote Similarity	NPD3996	Approved
0.6324	Remote Similarity	NPD3995	Approved
0.6324	Remote Similarity	NPD3993	Approved
0.6324	Remote Similarity	NPD3992	Approved
0.6296	Remote Similarity	NPD995	Clinical (unspecified phase)
0.6296	Remote Similarity	NPD3626	Phase 3
0.629	Remote Similarity	NPD3997	Approved
0.629	Remote Similarity	NPD3999	Approved
0.629	Remote Similarity	NPD3998	Approved
0.6282	Remote Similarity	NPD5657	Phase 3
0.6272	Remote Similarity	NPD3069	Approved
0.6271	Remote Similarity	NPD2468	Approved
0.6271	Remote Similarity	NPD2469	Approved
0.6271	Remote Similarity	NPD7091	Discontinued
0.6264	Remote Similarity	NPD5748	Phase 2
0.6264	Remote Similarity	NPD4639	Approved
0.6264	Remote Similarity	NPD4638	Approved
0.6264	Remote Similarity	NPD4640	Approved
0.6258	Remote Similarity	NPD4019	Clinical (unspecified phase)
0.625	Remote Similarity	NPD7593	Clinical (unspecified phase)
0.6243	Remote Similarity	NPD1702	Phase 3
0.6243	Remote Similarity	NPD4550	Clinical (unspecified phase)
0.6243	Remote Similarity	NPD7591	Clinical (unspecified phase)
0.6221	Remote Similarity	NPD5060	Phase 1
0.6221	Remote Similarity	NPD5595	Clinical (unspecified phase)
0.6218	Remote Similarity	NPD7480	Approved
0.6218	Remote Similarity	NPD7481	Approved
0.6216	Remote Similarity	NPD7662	Clinical (unspecified phase)
0.6216	Remote Similarity	NPD3522	Approved
0.6211	Remote Similarity	NPD6320	Approved
0.6211	Remote Similarity	NPD3080	Clinical (unspecified phase)
0.6207	Remote Similarity	NPD4553	Approved
0.6207	Remote Similarity	NPD4552	Approved
0.6207	Remote Similarity	NPD4682	Phase 2
0.6205	Remote Similarity	NPD7200	Approved
0.6201	Remote Similarity	NPD7599	Phase 2
0.6201	Remote Similarity	NPD4514	Approved
0.6198	Remote Similarity	NPD2152	Clinical (unspecified phase)
0.6193	Remote Similarity	NPD6707	Clinical (unspecified phase)
0.6188	Remote Similarity	NPD3622	Clinical (unspecified phase)
0.6188	Remote Similarity	NPD3623	Clinical (unspecified phase)
0.6186	Remote Similarity	NPD5214	Phase 2
0.618	Remote Similarity	NPD1663	Discontinued
0.6175	Remote Similarity	NPD5021	Discontinued
0.6173	Remote Similarity	NPD6900	Discontinued
0.6172	Remote Similarity	NPD6455	Phase 3
0.617	Remote Similarity	NPD3989	Phase 3
0.6166	Remote Similarity	NPD2544	Clinical (unspecified phase)
0.6162	Remote Similarity	NPD5996	Clinical (unspecified phase)
0.6162	Remote Similarity	NPD5078	Clinical (unspecified phase)
0.6158	Remote Similarity	NPD4412	Phase 2
0.6158	Remote Similarity	NPD4121	Phase 3
0.6158	Remote Similarity	NPD4120	Approved
0.6154	Remote Similarity	NPD2467	Approved
0.6154	Remote Similarity	NPD2463	Approved
0.6154	Remote Similarity	NPD3363	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD6069	Approved
0.6154	Remote Similarity	NPD2464	Approved
0.6154	Remote Similarity	NPD6070	Approved
0.615	Remote Similarity	NPD5681	Clinical (unspecified phase)
0.6146	Remote Similarity	NPD4951	Discontinued
0.6145	Remote Similarity	NPD1594	Phase 3
0.6145	Remote Similarity	NPD1595	Approved
0.6143	Remote Similarity	NPD6717	Clinical (unspecified phase)
0.6138	Remote Similarity	NPD3990	Phase 3
0.6134	Remote Similarity	NPD5042	Phase 1
0.6124	Remote Similarity	NPD5742	Approved
0.6124	Remote Similarity	NPD5743	Approved
0.6124	Remote Similarity	NPD5741	Approved
0.612	Remote Similarity	NPD4213	Clinical (unspecified phase)
0.6114	Remote Similarity	NPD979	Approved
0.6111	Remote Similarity	NPD6283	Phase 2
0.6105	Remote Similarity	NPD5053	Discontinued
0.6101	Remote Similarity	NPD7342	Discontinued
0.61	Remote Similarity	NPD7817	Phase 1
0.6098	Remote Similarity	NPD6204	Clinical (unspecified phase)
0.6093	Remote Similarity	NPD6300	Approved
0.6093	Remote Similarity	NPD6299	Approved
0.6092	Remote Similarity	NPD6416	Phase 2
0.6089	Remote Similarity	NPD7712	Clinical (unspecified phase)
0.6082	Remote Similarity	NPD3321	Discontinued
0.608	Remote Similarity	NPD5546	Clinical (unspecified phase)
0.6077	Remote Similarity	NPD6524	Clinical (unspecified phase)
0.6073	Remote Similarity	NPD7483	Phase 2
0.6073	Remote Similarity	NPD7482	Phase 2
0.6071	Remote Similarity	NPD2470	Clinical (unspecified phase)
0.6069	Remote Similarity	NPD6506	Clinical (unspecified phase)
0.6065	Remote Similarity	NPD3149	Approved
0.6065	Remote Similarity	NPD3147	Approved
0.6065	Remote Similarity	NPD3150	Approved
0.6065	Remote Similarity	NPD3148	Approved
0.6065	Remote Similarity	NPD2658	Approved
0.6065	Remote Similarity	NPD2659	Approved
0.6064	Remote Similarity	NPD7587	Clinical (unspecified phase)
0.6062	Remote Similarity	NPD8020	Approved
0.6062	Remote Similarity	NPD8021	Approved
0.6061	Remote Similarity	NPD4365	Phase 2
0.6059	Remote Similarity	NPD2877	Clinical (unspecified phase)
0.6059	Remote Similarity	NPD2876	Phase 3
0.6057	Remote Similarity	NPD1886	Approved
0.6057	Remote Similarity	NPD7794	Clinical (unspecified phase)
0.6056	Remote Similarity	NPD4671	Clinical (unspecified phase)
0.6056	Remote Similarity	NPD4670	Clinical (unspecified phase)
0.6056	Remote Similarity	NPD7735	Clinical (unspecified phase)
0.6056	Remote Similarity	NPD4669	Clinical (unspecified phase)
0.6053	Remote Similarity	NPD2679	Approved
0.6053	Remote Similarity	NPD2678	Approved
0.6053	Remote Similarity	NPD477	Phase 1
0.6051	Remote Similarity	NPD6660	Discontinued
0.6044	Remote Similarity	NPD2480	Clinical (unspecified phase)
0.6044	Remote Similarity	NPD2995	Approved
0.6043	Remote Similarity	NPD4128	Approved
0.6042	Remote Similarity	NPD6227	Discontinued
0.6038	Remote Similarity	NPD7726	Phase 1
0.6037	Remote Similarity	NPD5993	Phase 1
0.6032	Remote Similarity	NPD4079	Approved
0.6032	Remote Similarity	NPD4076	Approved
0.6027	Remote Similarity	NPD7502	Clinical (unspecified phase)
0.6024	Remote Similarity	NPD4275	Approved
0.6024	Remote Similarity	NPD4274	Approved
0.6024	Remote Similarity	NPD3720	Discontinued
0.6023	Remote Similarity	NPD4432	Discontinued
0.6022	Remote Similarity	NPD6060	Clinical (unspecified phase)
0.6022	Remote Similarity	NPD3776	Discontinued
0.6021	Remote Similarity	NPD725	Discontinued
0.6013	Remote Similarity	NPD2638	Clinical (unspecified phase)
0.6013	Remote Similarity	NPD7522	Discontinued
0.6012	Remote Similarity	NPD3034	Discontinued
0.6012	Remote Similarity	NPD5136	Clinical (unspecified phase)
0.6011	Remote Similarity	NPD9715	Phase 2
0.6011	Remote Similarity	NPD5943	Clinical (unspecified phase)
0.6	Remote Similarity	NPD7014	Clinical (unspecified phase)
0.6	Remote Similarity	NPD7105	Phase 1
0.6	Remote Similarity	NPD2824	Phase 2
0.6	Remote Similarity	NPD2036	Approved
0.6	Remote Similarity	NPD6855	Clinical (unspecified phase)
0.6	Remote Similarity	NPD1764	Approved
0.6	Remote Similarity	NPD7582	Discontinued
0.6	Remote Similarity	NPD951	Approved
0.6	Remote Similarity	NPD1762	Approved
0.6	Remote Similarity	NPD6833	Clinical (unspecified phase)
0.6	Remote Similarity	NPD6379	Discontinued
0.6	Remote Similarity	NPD1728	Clinical (unspecified phase)

Structure

CID172937 OpenBabel06191715542D 27 29 0 0 1 0 0 0 0 0999 V2000 6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 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 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 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 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 2 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 1 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 3.4641 -4.0000 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 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 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 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 7 2 0 0 0 0 3 9 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 21 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 21 1 0 0 0 0 11 14 1 0 0 0 0 11 23 1 1 0 0 0 12 14 1 0 0 0 0 12 24 1 1 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 14 25 1 1 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 16 20 2 0 0 0 0 16 26 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 27 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	6759
ChEMBL	CHEMBL1397833
ZINC

Physicochemical Properties

Molecular Weight:	376.14
ALogP:	-2.2465
MLogP:	2.23
XLogP:	0.067
# Rotatable Bonds:	12
Polar Surface Area:	158.54
# H-Bond Aceptor:	10
# H-Bond Donor:	5
# Rings:	3
# Heavy Atoms:	27

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