NPASS Natural Product

Natural Product: NPC199978

Natural Product ID:	NPC199978
Common Name:	2-Chloroacetamide
IUPAC Name:	2-chloroacetamide
Synonyms:	2-Chloro-Acetamide
Molecular Formula:	C2H4ClNO
Standard InCHIKey:	VXIVSQZSERGHQP-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C2H4ClNO/c3-1-2(4)5/h1H2,(H2,4,5)
Canonical SMILES:	OC(=N)CCl
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
NPO21963	Hypericum japonicum	Species	Hypericaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
IC50	1
Ki	1
Potency	1

Activity Type	# Activity
Individual Protein	1
Others	1
Protein Family	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1347	Protein Family	Alcohol dehydrogenase	Equus caballus	Ki	=	7585775.75	nM	2939242
NPT2	Others	Unspecified		IC50	=	200000	nM	722732
NPT74	Individual Protein	Proto-oncogene c-JUN	Homo sapiens	Potency		61.6	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 NPC199978 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	21135
0.1-0.2	8793
0.2-0.3	779
0.3-0.4	149
0.4-0.5	21
0.5-0.6	9
0.6-0.7	1
0.7-0.8	1
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8846	High Similarity	NPC193043
0.72	Intermediate Similarity	NPC85447
0.6923	Remote Similarity	NPC165568
0.5806	Remote Similarity	NPC61558
0.5714	Remote Similarity	NPC319972
0.5714	Remote Similarity	NPC318463
0.5625	Remote Similarity	NPC254685

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC199978 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	4683
0.1-0.2	3879
0.2-0.3	464
0.3-0.4	112
0.4-0.5	19
0.5-0.6	4
0.6-0.7	0
0.7-0.8	0
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
0.5714	Remote Similarity	NPD7369	Approved
0.5625	Remote Similarity	NPD8622	Discontinued

Structure

External Identifiers

PubChem CID	6580
ChEMBL	CHEMBL346368
ZINC

Physicochemical Properties

Molecular Weight:	93.00
ALogP:	0.4609
MLogP:	1.35
XLogP:	0.563
# Rotatable Bonds:	3
Polar Surface Area:	44.08
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	0
# Heavy Atoms:	5

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