NPASS Natural Product

Natural Product: NPC314598

Natural Product ID:	NPC314598
Common Name:	Moroxydine
IUPAC Name:	N-(diaminomethylidene)morpholine-4-carboximidamide
Synonyms:	ABOB; Moroxydine; SKF-8898A
Molecular Formula:	C6H13N5O
Standard InCHIKey:	KJHOZAZQWVKILO-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C6H13N5O/c7-5(8)10-6(9)11-1-3-12-4-2-11/h1-4H2,(H5,7,8,9,10)
Canonical SMILES:	N=C(N1CCOCC1)NC(=N)N
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
NPO27217	Moroxydini hydrochloridum	NA	NA	NA				TCMID*

Biological Activity

Activity Type	# Activity
Potency	6

Activity Type	# Activity
Individual Protein	2
Others	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT483	Individual Protein	Prelamin-A/C	Homo sapiens	Potency	=	56.2	nM	PubChem BioAssay data set
NPT150	Individual Protein	Anthrax lethal factor	Bacillus anthracis	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		265.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		7492.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		2.7	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 NPC314598 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	10471
0.1-0.2	18025
0.2-0.3	1954
0.3-0.4	374
0.4-0.5	52
0.5-0.6	12
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	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC182969
0.5769	Remote Similarity	NPC27836
0.5741	Remote Similarity	NPC195448
0.5625	Remote Similarity	NPC163099

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC314598 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	617
0.1-0.2	6132
0.2-0.3	1894
0.3-0.4	392
0.4-0.5	96
0.5-0.6	26
0.6-0.7	4
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
0.6885	Remote Similarity	NPD877	Discontinued
0.6346	Remote Similarity	NPD8793	Approved
0.6346	Remote Similarity	NPD8792	Approved
0.6	Remote Similarity	NPD9015	Phase 2
0.5833	Remote Similarity	NPD9042	Approved
0.5769	Remote Similarity	NPD8607	Phase 3
0.5741	Remote Similarity	NPD8621	Approved
0.5714	Remote Similarity	NPD9059	Approved
0.5667	Remote Similarity	NPD8864	Clinical (unspecified phase)
0.56	Remote Similarity	NPD9043	Approved

Structure

External Identifiers

PubChem CID	71655
ChEMBL	CHEMBL1490434
ZINC

Physicochemical Properties

Molecular Weight:	171.11
ALogP:	-0.5354
MLogP:	1.46
XLogP:	0.278
# Rotatable Bonds:	4
Polar Surface Area:	98.22
# H-Bond Aceptor:	6
# H-Bond Donor:	4
# Rings:	1
# Heavy Atoms:	12

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