NPASS Natural Product

Natural Product: NPC193043

Natural Product ID:	NPC193043
Common Name:	2,2-Dichloroacetamide
IUPAC Name:	2,2-dichloroacetamide
Synonyms:	2,2-Dichloro-Acetamide
Molecular Formula:	C2H3Cl2NO
Standard InCHIKey:	WCGGWVOVFQNRRS-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C2H3Cl2NO/c3-1(4)2(5)6/h1H,(H2,5,6)
Canonical SMILES:	ClC(C(=N)O)Cl
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO20483	Pilosocereus guerreronis	Species	Cactaceae	Eukaryota	UNPD*
NPO21555	Barosma venusta	NA	NA	NA	UNPD*
NPO17279	Radulomyces confluens	Species	Corticiaceae	Eukaryota	UNPD*
NPO19632	Terminalia ivorensis	Species	Combretaceae	Eukaryota	UNPD*
NPO19906	Ilex buxifolia	Species	Aquifoliaceae	Eukaryota	UNPD*
NPO21237	Elaeodendron croceum	Species	Celastraceae	Eukaryota	UNPD*
NPO20745	Trichilia cuneata	Species	Meliaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
Ki	1
Potency	3

Activity Type	# Activity
Individual Protein	1
Others	2
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	=	6456542.29	nM	2939242
NPT2	Others	Unspecified		Potency		548	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency		54799.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		108.4	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 NPC193043 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	24487
0.1-0.2	5767
0.2-0.3	539
0.3-0.4	70
0.4-0.5	17
0.5-0.6	6
0.6-0.7	2
0.7-0.8	0
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	NPC199978
0.6296	Remote Similarity	NPC85447
0.6071	Remote Similarity	NPC165568

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC193043 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	5736
0.1-0.2	2971
0.2-0.3	369
0.3-0.4	68
0.4-0.5	15
0.5-0.6	2
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
		NPD

Structure

External Identifiers

PubChem CID	12694
ChEMBL	CHEMBL156653
ZINC

Physicochemical Properties

Molecular Weight:	126.96
ALogP:	1.1234
MLogP:	1.24
XLogP:	0.977
# Rotatable Bonds:	4
Polar Surface Area:	44.08
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	0
# Heavy Atoms:	6

Download Data

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General Info & Identifiers & Properties
Structure MOL file
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