NPASS Natural Product

Natural Product: NPC307123

Natural Product ID:	NPC307123
Common Name:	Atenolol
IUPAC Name:	2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
Synonyms:	Antipressan; Atenamin; Atenix-100; Atenix-25; Atenix-50; Atenolol; Esatenolol; Ibinolo; ICI-66082; Kentol; Tenormin; Tenormin 25; Tenormin L.S.; Totamol; Unibloc; Vasaten
Molecular Formula:	C14H22N2O3
Standard InCHIKey:	METKIMKYRPQLGS-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
Canonical SMILES:	OC(COc1ccc(cc1)CC(=N)O)CNC(C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO12468	Asarum heterotropoides	Species	Aristolochiaceae	Eukaryota		TM-MC*
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood	PMID[15651086]
NPO29078	Asiasarum sieboldii	NA	NA	NA		TM-MC*
NPO4659	Asiasarum heterotropoides	NA	NA	NA		TM-MC*
NPO5241	Myristica fragrans	Species	Myristicaceae	Eukaryota		TCM_Taiwan*
NPO6336	Asarum sieboldii	Species	Aristolochiaceae	Eukaryota		TM-MC*

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Biological Activity

Activity Type	# Activity
ED50	4
IC50	10
Kd	7
Ki	8
Others	24
Potency	12

Activity Type	# Activity
Cell Line	5
Individual Protein	42
Organism	6
Others	8
Protein Family	3
Protein-Protein Interaction	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		3162.3	nM	PubChem BioAssay data set
NPT1386	Protein Family	Adrenergic receptor beta	Homo sapiens	Activity	=	4.14		10.1016/S0960-894X(97)00046-2
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		194.9	nM	PubChem BioAssay data set
NPT160	Individual Protein	TAR DNA-binding protein 43	Homo sapiens	Potency		35481.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Inhibition	>	70	%	10.1007/s00044-010-9454-7
NPT2	Others	Unspecified		Ki	=	185000	nM	10.1007/s00044-010-9454-7
NPT2	Others	Unspecified		IC50	=	375000	nM	10.1007/s00044-010-9454-7
NPT2	Others	Unspecified		IC50	=	230	nM	23582449
NPT2	Others	Unspecified		Potency		611.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		2454.1	nM	PubChem BioAssay data set

Showing 1 to 10 of 65 entries

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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 NPC307123 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	100
0.1-0.2	735
0.2-0.3	3852
0.3-0.4	9154
0.4-0.5	4468
0.5-0.6	9381
0.6-0.7	2989
0.7-0.8	200
0.8-0.85	5
0.85-0.9	0
0.9-0.95	2
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.7023	Intermediate Similarity	NPC258171
0.7025	Intermediate Similarity	NPC319320
0.7025	Intermediate Similarity	NPC287757
0.7029	Intermediate Similarity	NPC135961
0.7029	Intermediate Similarity	NPC311595

Showing 1 to 5 of 200 entries

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Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC307123 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	107
0.1-0.2	393
0.2-0.3	996
0.3-0.4	2066
0.4-0.5	2516
0.5-0.6	1973
0.6-0.7	795
0.7-0.8	271
0.8-0.85	24
0.85-0.9	8
0.9-0.95	7
0.95-1	5

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7244	Intermediate Similarity	NPD5356	Approved
0.7244	Intermediate Similarity	NPD5355	Approved
0.7246	Intermediate Similarity	NPD776	Approved
0.7254	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.7259	Intermediate Similarity	NPD9616	Approved

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	2249
ChEMBL	CHEMBL24
ZINC

Physicochemical Properties

Molecular Weight:	266.16
ALogP:	-1.0566
MLogP:	2.45
XLogP:	1.812
# Rotatable Bonds:	12
Polar Surface Area:	85.57
# H-Bond Aceptor:	4
# H-Bond Donor:	4
# Rings:	1
# Heavy Atoms:	19

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