NPASS Natural Product

Natural Product: NPC260324

Natural Product ID:	NPC260324
Common Name:	Aceturic Acid
IUPAC Name:	2-acetamidoacetic acid
Synonyms:	2-Acetamidoacetate; Aceturic Acid; Acetylamino-Acetic Acid; N-Acetylglycine
Molecular Formula:	C4H7NO3
Standard InCHIKey:	OKJIRPAQVSHGFK-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
Canonical SMILES:	CC(=NCC(=O)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	saliva	DOI[10.1007/s11306-015-0840-5]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota		PMID[18564856]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood	PMID[21359215]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine	PMID[16274666]

Biological Activity

Activity Type	# Activity
Ki	1
Others	2

Activity Type	# Activity
Individual Protein	2
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	Ki	=	29000000	nM	2909749
NPT2226	Individual Protein	Peptidyl-glycine alpha-amidating monooxygenase	Rattus norvegicus	Ratio	=	8.6	10'2/M/s	18952446
NPT2226	Individual Protein	Peptidyl-glycine alpha-amidating monooxygenase	Rattus norvegicus	Activity	=	0.1		18952446

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 NPC260324 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	5517
0.1-0.2	21109
0.2-0.3	3207
0.3-0.4	648
0.4-0.5	276
0.5-0.6	102
0.6-0.7	24
0.7-0.8	4
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8333	Intermediate Similarity	NPC327250
0.8286	Intermediate Similarity	NPC69179
0.7188	Intermediate Similarity	NPC290188
0.7143	Intermediate Similarity	NPC306238
0.7143	Intermediate Similarity	NPC297220
0.7143	Intermediate Similarity	NPC248970
0.697	Remote Similarity	NPC126681
0.6857	Remote Similarity	NPC59650
0.6818	Remote Similarity	NPC227850
0.6757	Remote Similarity	NPC134570
0.6667	Remote Similarity	NPC318463
0.6667	Remote Similarity	NPC328378
0.6522	Remote Similarity	NPC319110
0.6522	Remote Similarity	NPC329181
0.641	Remote Similarity	NPC216443
0.6383	Remote Similarity	NPC322946
0.625	Remote Similarity	NPC263065
0.625	Remote Similarity	NPC189178
0.617	Remote Similarity	NPC327239
0.617	Remote Similarity	NPC319175
0.6154	Remote Similarity	NPC21290
0.6154	Remote Similarity	NPC116709
0.6154	Remote Similarity	NPC272614
0.6122	Remote Similarity	NPC316889
0.6122	Remote Similarity	NPC321118
0.6042	Remote Similarity	NPC29950
0.6042	Remote Similarity	NPC19576
0.6	Remote Similarity	NPC195448
0.6	Remote Similarity	NPC25237
0.6	Remote Similarity	NPC322573
0.5952	Remote Similarity	NPC53449
0.5952	Remote Similarity	NPC326992
0.5952	Remote Similarity	NPC168375
0.5952	Remote Similarity	NPC121517
0.5918	Remote Similarity	NPC329495
0.5909	Remote Similarity	NPC198301
0.5909	Remote Similarity	NPC43264
0.5882	Remote Similarity	NPC38463
0.5789	Remote Similarity	NPC328698
0.5769	Remote Similarity	NPC318260
0.5769	Remote Similarity	NPC317147
0.575	Remote Similarity	NPC9294
0.575	Remote Similarity	NPC1591
0.5745	Remote Similarity	NPC153370
0.5714	Remote Similarity	NPC274550
0.5686	Remote Similarity	NPC327831
0.5682	Remote Similarity	NPC291186
0.5682	Remote Similarity	NPC167986
0.5667	Remote Similarity	NPC68873
0.566	Remote Similarity	NPC189301
0.566	Remote Similarity	NPC176164
0.5625	Remote Similarity	NPC319972
0.561	Remote Similarity	NPC63621

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC260324 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	518
0.1-0.2	6853
0.2-0.3	1202
0.3-0.4	336
0.4-0.5	153
0.5-0.6	70
0.6-0.7	25
0.7-0.8	4
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.75	Intermediate Similarity	NPD8869	Approved
0.7429	Intermediate Similarity	NPD8800	Approved
0.7143	Intermediate Similarity	NPD8870	Approved
0.7059	Intermediate Similarity	NPD8613	Approved
0.697	Remote Similarity	NPD7371	Approved
0.6857	Remote Similarity	NPD8796	Approved
0.6857	Remote Similarity	NPD8795	Approved
0.6857	Remote Similarity	NPD8799	Approved
0.6667	Remote Similarity	NPD2265	Approved
0.6667	Remote Similarity	NPD2264	Approved
0.6522	Remote Similarity	NPD329	Discontinued
0.6444	Remote Similarity	NPD9214	Phase 3
0.6444	Remote Similarity	NPD9213	Approved
0.6383	Remote Similarity	NPD9441	Phase 2
0.6364	Remote Similarity	NPD7368	Approved
0.6364	Remote Similarity	NPD7367	Approved
0.6364	Remote Similarity	NPD51	Approved
0.625	Remote Similarity	NPD9204	Approved
0.625	Remote Similarity	NPD9205	Approved
0.6154	Remote Similarity	NPD8211	Approved
0.6154	Remote Similarity	NPD8210	Phase 3
0.6136	Remote Similarity	NPD9658	Clinical (unspecified phase)
0.6122	Remote Similarity	NPD9419	Clinical (unspecified phase)
0.6042	Remote Similarity	NPD8846	Approved
0.6042	Remote Similarity	NPD8847	Approved
0.6042	Remote Similarity	NPD61	Approved
0.6	Remote Similarity	NPD4277	Approved
0.6	Remote Similarity	NPD8621	Approved
0.6	Remote Similarity	NPD4276	Approved
0.5952	Remote Similarity	NPD331	Approved
0.5952	Remote Similarity	NPD335	Approved
0.5918	Remote Similarity	NPD9420	Clinical (unspecified phase)
0.5814	Remote Similarity	NPD334	Phase 3
0.5814	Remote Similarity	NPD1433	Approved
0.5814	Remote Similarity	NPD1437	Approved
0.575	Remote Similarity	NPD9236	Approved
0.575	Remote Similarity	NPD9235	Approved
0.5745	Remote Similarity	NPD8614	Approved
0.5745	Remote Similarity	NPD8577	Discontinued
0.5682	Remote Similarity	NPD8805	Approved
0.5682	Remote Similarity	NPD8804	Approved
0.5667	Remote Similarity	NPD7364	Approved
0.566	Remote Similarity	NPD9433	Approved
0.5625	Remote Similarity	NPD7369	Approved
0.56	Remote Similarity	NPD9386	Approved

Structure

External Identifiers

PubChem CID	10972
ChEMBL	CHEMBL289004
ZINC

Physicochemical Properties

Molecular Weight:	117.04
ALogP:	-0.5133
MLogP:	1.46
XLogP:	-0.836
# Rotatable Bonds:	5
Polar Surface Area:	69.89
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	0
# Heavy Atoms:	8

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Similar NPs/Drugs