NPASS Natural Product

Natural Product: NPC328456

Natural Product ID:	NPC328456
Common Name:	2-Chloroacetyl Chloride
IUPAC Name:	2-chloroacetyl chloride
Synonyms:
Molecular Formula:	C2H2Cl2O
Standard InCHIKey:	VGCXGMAHQTYDJK-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C2H2Cl2O/c3-1-2(4)5/h1H2
Canonical SMILES:	ClCC(=O)Cl
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
NPO20338	Mus musculus	Species	Muridae	Eukaryota				PMID[19425150]

Biological Activity

Activity Type	# Activity
Potency	2

Activity Type	# Activity
Individual Protein	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		27444.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		54759.8	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 NPC328456 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	25817
0.1-0.2	4735
0.2-0.3	294
0.3-0.4	33
0.4-0.5	5
0.5-0.6	5
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	Natural Product ID
0.5926	Remote Similarity	NPC278758
0.5833	Remote Similarity	NPC158440
0.5769	Remote Similarity	NPC158994

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC328456 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	8073
0.1-0.2	963
0.2-0.3	85
0.3-0.4	28
0.4-0.5	10
0.5-0.6	0
0.6-0.7	2
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
0.64	Remote Similarity	NPD7350	Phase 1
0.64	Remote Similarity	NPD7349	Approved

Structure

External Identifiers

PubChem CID	6577
ChEMBL	CHEMBL3187685
ZINC

Physicochemical Properties

Molecular Weight:	111.95
ALogP:	0.9046
MLogP:	1.35
XLogP:	0.818
# Rotatable Bonds:	3
Polar Surface Area:	17.07
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	5

Download Data

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General Info & Identifiers & Properties
Structure MOL file
Source Organisms
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Similar NPs/Drugs