NPASS Natural Product

Natural Product: NPC182969

Natural Product ID:	NPC182969
Common Name:	N-(Diaminomethylidene)Morpholine-4-Carboximidamide;Hydrochloride
IUPAC Name:	N-(diaminomethylidene)morpholine-4-carboximidamide;hydrochloride
Synonyms:
Molecular Formula:	C6H13N5O.ClH
Standard InCHIKey:	FXYZDFSNBBOHTA-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C6H13N5O.ClH/c7-5(8)10-6(9)11-1-3-12-4-2-11;/h1-4H2,(H5,7,8,9,10);1H
Canonical SMILES:	N=C(N1CCOCC1)NC(=N)N.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
NPO27217	Moroxydini hydrochloridum	NA	NA	NA				HerDing*

Biological Activity

Activity Type	# Activity
AC50	2
Potency	9

Activity Type	# Activity
Individual Protein	2
Organism	1
Others	8

Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	9285	nM	PubChem BioAssay data set
NPT10	Individual Protein	Geminin	Homo sapiens	Potency	794.3	nM	PubChem BioAssay data set
NPT160	Individual Protein	TAR DNA-binding protein 43	Homo sapiens	Potency	28183.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	11455.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	2370.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	13332.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	11358.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	21.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	1.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50	1412.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50	631	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 NPC182969 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	NPC314598
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 NPC182969 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	76621;46863995;44660312;51062295
ChEMBL	CHEMBL1874337
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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