Nostocine A

Details

• Internal ID: 80652dc8-2cc6-4277-a438-db34fbb05e00
• Taxonomy: Organoheterocyclic compounds > Pyrazolotriazines
• IUPAC Name: 7-methyl-2H-pyrazolo[4,3-e][1,2,4]triazin-3-one
• SMILES (Canonical): CN1C2=NNC(=O)C2=NC=N1
• SMILES (Isomeric): CN1C2=NNC(=O)C2=NC=N1
• InChI: InChI=1S/C5H5N5O/c1-10-4-3(6-2-7-10)5(11)9-8-4/h2H,1H3,(H,9,11)
• InChI Key: VRDQYUNDHHXYJA-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₅N₅O
• Molecular Weight: 151.13 g/mol
• Exact Mass: 151.04940980 g/mol
• Topological Polar Surface Area (TPSA): 69.40 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -1.00
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CHEMBL4286526
• 7-Methyl-2H-pyrazolo[4,3-e][1,2,4]triazin-3-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9931	99.31%
Caco-2	-	0.6506	65.06%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8116	81.16%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9675	96.75%
OATP1B3 inhibitior	+	0.9449	94.49%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8069	80.69%
BSEP inhibitior	-	0.8764	87.64%
P-glycoprotein inhibitior	-	0.9766	97.66%
P-glycoprotein substrate	-	0.9625	96.25%
CYP3A4 substrate	-	0.5986	59.86%
CYP2C9 substrate	-	0.6133	61.33%
CYP2D6 substrate	-	0.8829	88.29%
CYP3A4 inhibition	-	0.9577	95.77%
CYP2C9 inhibition	-	0.9859	98.59%
CYP2C19 inhibition	-	0.9728	97.28%
CYP2D6 inhibition	-	0.9483	94.83%
CYP1A2 inhibition	+	0.8217	82.17%
CYP2C8 inhibition	-	0.9922	99.22%
CYP inhibitory promiscuity	-	0.9306	93.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6177	61.77%
Eye corrosion	-	0.9827	98.27%
Eye irritation	-	0.6312	63.12%
Skin irritation	-	0.8141	81.41%
Skin corrosion	-	0.9399	93.99%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7546	75.46%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	-	0.8739	87.39%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.6308	63.08%
Acute Oral Toxicity (c)	III	0.5373	53.73%
Estrogen receptor binding	-	0.9261	92.61%
Androgen receptor binding	-	0.7518	75.18%
Thyroid receptor binding	-	0.6946	69.46%
Glucocorticoid receptor binding	-	0.8658	86.58%
Aromatase binding	-	0.5892	58.92%
PPAR gamma	-	0.8049	80.49%
Honey bee toxicity	-	0.9830	98.30%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	-	0.9020	90.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.56%	94.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	93.33%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.74%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.58%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	89.44%	94.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.18%	85.14%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	88.04%	93.65%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	87.44%	81.11%
CHEMBL2424504	P29375	Lysine-specific demethylase 5A	87.26%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	85.36%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.26%	86.33%
CHEMBL2581	P07339	Cathepsin D	84.23%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.65%	99.23%
CHEMBL4208	P20618	Proteasome component C5	81.71%	90.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.17%	93.10%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	80.84%	96.47%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.68%	97.36%

Plants that contains it

• Neurolaena lobata

Cross-Links

• PubChem: 10749358
• NPASS: NPC49651
• LOTUS: LTS0008994
• wikiData: Q105291692