Pepteridine A

Details

• Internal ID: 6c6679b9-6504-4884-939f-882e9b3ca02f
• Taxonomy: Organoheterocyclic compounds > Pteridines and derivatives > Pterins and derivatives
• IUPAC Name: 2-amino-5-propanoyl-3,6,7,8-tetrahydropteridin-4-one
• SMILES (Canonical): CCC(=O)N1CCNC2=C1C(=O)NC(=N2)N
• SMILES (Isomeric): CCC(=O)N1CCNC2=C1C(=O)NC(=N2)N
• InChI: InChI=1S/C9H13N5O2/c1-2-5(15)14-4-3-11-7-6(14)8(16)13-9(10)12-7/h2-4H2,1H3,(H4,10,11,12,13,16)
• InChI Key: CYFWJZPZWIBVRD-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₃N₅O₂
• Molecular Weight: 223.23 g/mol
• Exact Mass: 223.10692467 g/mol
• Topological Polar Surface Area (TPSA): 99.80 Ų
• XlogP: -1.30
• Atomic LogP (AlogP): -0.48
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• NSC784585
• NSC-784585

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9855	98.55%
Caco-2	-	0.5573	55.73%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Nucleus	0.3638	36.38%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9617	96.17%
OATP1B3 inhibitior	+	0.9461	94.61%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8810	88.10%
P-glycoprotein inhibitior	-	0.9776	97.76%
P-glycoprotein substrate	+	0.5522	55.22%
CYP3A4 substrate	-	0.6340	63.40%
CYP2C9 substrate	-	0.5949	59.49%
CYP2D6 substrate	-	0.8735	87.35%
CYP3A4 inhibition	-	0.6868	68.68%
CYP2C9 inhibition	-	0.7912	79.12%
CYP2C19 inhibition	-	0.6192	61.92%
CYP2D6 inhibition	-	0.8176	81.76%
CYP1A2 inhibition	-	0.5532	55.32%
CYP2C8 inhibition	-	0.9727	97.27%
CYP inhibitory promiscuity	+	0.5601	56.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6061	60.61%
Eye corrosion	-	0.9855	98.55%
Eye irritation	-	0.9362	93.62%
Skin irritation	-	0.7926	79.26%
Skin corrosion	-	0.9369	93.69%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4842	48.42%
Micronuclear	+	0.9300	93.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.8657	86.57%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.7920	79.20%
Acute Oral Toxicity (c)	III	0.5877	58.77%
Estrogen receptor binding	-	0.5194	51.94%
Androgen receptor binding	-	0.5072	50.72%
Thyroid receptor binding	+	0.5816	58.16%
Glucocorticoid receptor binding	-	0.5782	57.82%
Aromatase binding	+	0.6137	61.37%
PPAR gamma	-	0.6531	65.31%
Honey bee toxicity	-	0.9758	97.58%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.7936	79.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.04%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.56%	85.14%
CHEMBL2581	P07339	Cathepsin D	91.22%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	91.20%	83.82%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	89.69%	93.65%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.25%	99.23%
CHEMBL1952	P04818	Thymidylate synthase	88.14%	93.53%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.97%	94.45%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.47%	93.10%
CHEMBL4208	P20618	Proteasome component C5	83.76%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.19%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.43%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.74%	97.09%
CHEMBL255	P29275	Adenosine A2b receptor	80.07%	98.59%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684612
• LOTUS: LTS0018032
• wikiData: Q104972282