NPASS Natural Product

Natural Product: NPC314557

Natural Product ID:	NPC314557
Common Name:	Albendazole Oxide
IUPAC Name:	methyl N-(6-propylsulfinyl-1H-benzimidazol-2-yl)carbamate
Synonyms:	Albendazole Oxide
Molecular Formula:	C12H15N3O3S
Standard InCHIKey:	VXTGHWHFYNYFFV-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
Canonical SMILES:	CCCS(=O)c1ccc2c(c1)[nH]c(n2)N=C(OC)O
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	Collection Location	Collection Time	Reference
NPO6232.45	Streptomyces griseus ncim 2622	Subspecies	Streptomycetaceae	Bacteria				StreptomeDB*

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Biological Activity

Activity Type	# Activity
AC50	3
Others	5
Potency	9

Activity Type	# Activity
Individual Protein	2
Organism	4
Others	11

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	13332.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	2.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	1882.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	5951.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	11875.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	33488.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50	631	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	26832.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	66.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	26603.2	nM	PubChem BioAssay data set

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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 NPC314557 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	634
0.1-0.2	12233
0.2-0.3	13510
0.3-0.4	2169
0.4-0.5	1647
0.5-0.6	667
0.6-0.7	24
0.7-0.8	3
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.5602	Remote Similarity	NPC70922
0.5602	Remote Similarity	NPC212376
0.5602	Remote Similarity	NPC211572
0.5602	Remote Similarity	NPC75540
0.5602	Remote Similarity	NPC80597

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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 NPC314557 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	264
0.1-0.2	1208
0.2-0.3	1765
0.3-0.4	2359
0.4-0.5	2375
0.5-0.6	998
0.6-0.7	180
0.7-0.8	8
0.8-0.85	0
0.85-0.9	2
0.9-0.95	0
0.95-1	2

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5968	Remote Similarity	NPD695	Discontinued
0.5979	Remote Similarity	NPD1403	Approved
0.5979	Remote Similarity	NPD1404	Approved
0.598	Remote Similarity	NPD5274	Clinical (unspecified phase)
0.5989	Remote Similarity	NPD1290	Phase 2

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Structure

External Identifiers

PubChem CID	83969
ChEMBL	CHEMBL1665
ZINC

Physicochemical Properties

Molecular Weight:	281.08
ALogP:	-0.5952
MLogP:	2.01
XLogP:	1.672
# Rotatable Bonds:	8
Polar Surface Area:	106.78
# H-Bond Aceptor:	6
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	19

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