NPASS Natural Product

Natural Product: NPC323113

Natural Product ID:	NPC323113
Common Name:	Cyromazine
IUPAC Name:	2-N-cyclopropyl-1,3,5-triazine-2,4,6-triamine
Synonyms:	CGA-72662; Cyromazine
Molecular Formula:	C6H10N6
Standard InCHIKey:	LVQDKIWDGQRHTE-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)
Canonical SMILES:	N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
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
AC50	2
Potency	27

Activity Type	# Activity
Individual Protein	7
Others	22

Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT249	Individual Protein	Glucocorticoid receptor	Homo sapiens	Potency	28183.8	nM	PubChem BioAssay data set
NPT540	Individual Protein	Bile acid receptor FXR	Homo sapiens	Potency	5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	2200.1	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	61644.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	54941	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	68938.5	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	13332.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	12299.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	61644.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	68589.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	24685.4	nM	PubChem BioAssay data set
NPT162	Individual Protein	Heat shock protein beta-1	Homo sapiens	Potency	48966.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	26.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	43641.2	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	43641.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	61130.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	48966.2	nM	PubChem BioAssay data set
NPT163	Individual Protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency	61644.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	27697.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	76958.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	30106.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	27444.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50	1258.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50	39810.7	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 NPC323113 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	19962
0.1-0.2	9521
0.2-0.3	1162
0.3-0.4	195
0.4-0.5	36
0.5-0.6	11
0.6-0.7	1
0.7-0.8	1
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
0.7143	Intermediate Similarity	NPC233570
0.617	Remote Similarity	NPC250284
0.5814	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 NPC323113 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	1269
0.1-0.2	6412
0.2-0.3	1230
0.3-0.4	193
0.4-0.5	50
0.5-0.6	6
0.6-0.7	1
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
0.6222	Remote Similarity	NPD9015	Phase 2
0.5909	Remote Similarity	NPD9059	Approved
0.5814	Remote Similarity	NPD8986	Discontinued

Structure

External Identifiers

PubChem CID	47866
ChEMBL	CHEMBL1231107
ZINC

Physicochemical Properties

Molecular Weight:	166.10
ALogP:	-0.6131
MLogP:	1.46
XLogP:	2.082
# Rotatable Bonds:	1
Polar Surface Area:	96.15
# H-Bond Aceptor:	6
# H-Bond Donor:	5
# Rings:	2
# Heavy Atoms:	12

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