Pepteridine B

Details

• Internal ID: 88c6e184-eba0-46a9-9221-0c16297ebca3
• Taxonomy: Organoheterocyclic compounds > Pteridines and derivatives > Pterins and derivatives
• IUPAC Name: 5-acetyl-2-amino-3,6,7,8-tetrahydropteridin-4-one
• SMILES (Canonical): CC(=O)N1CCNC2=C1C(=O)NC(=N2)N
• SMILES (Isomeric): CC(=O)N1CCNC2=C1C(=O)NC(=N2)N
• InChI: InChI=1S/C8H11N5O2/c1-4(14)13-3-2-10-6-5(13)7(15)12-8(9)11-6/h2-3H2,1H3,(H4,9,10,11,12,15)
• InChI Key: NDNAHULSYWHFNS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₁N₅O₂
• Molecular Weight: 209.21 g/mol
• Exact Mass: 209.09127461 g/mol
• Topological Polar Surface Area (TPSA): 99.80 Ų
• XlogP: -1.80
• Atomic LogP (AlogP): -0.87
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

• NSC784586
• NSC-784586

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9804	98.04%
Caco-2	-	0.7603	76.03%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Nucleus	0.4700	47.00%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.9724	97.24%
OATP1B3 inhibitior	+	0.9474	94.74%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8727	87.27%
P-glycoprotein inhibitior	-	0.9795	97.95%
P-glycoprotein substrate	-	0.5575	55.75%
CYP3A4 substrate	-	0.6335	63.35%
CYP2C9 substrate	-	0.7908	79.08%
CYP2D6 substrate	-	0.8852	88.52%
CYP3A4 inhibition	-	0.8551	85.51%
CYP2C9 inhibition	-	0.8937	89.37%
CYP2C19 inhibition	-	0.8312	83.12%
CYP2D6 inhibition	-	0.8887	88.87%
CYP1A2 inhibition	-	0.6838	68.38%
CYP2C8 inhibition	-	0.9886	98.86%
CYP inhibitory promiscuity	-	0.7119	71.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6264	62.64%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.8844	88.44%
Skin irritation	-	0.7821	78.21%
Skin corrosion	-	0.9385	93.85%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6652	66.52%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	+	0.6592	65.92%
skin sensitisation	-	0.8699	86.99%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.5799	57.99%
Acute Oral Toxicity (c)	III	0.5819	58.19%
Estrogen receptor binding	-	0.6866	68.66%
Androgen receptor binding	-	0.4858	48.58%
Thyroid receptor binding	+	0.5629	56.29%
Glucocorticoid receptor binding	-	0.6972	69.72%
Aromatase binding	+	0.5687	56.87%
PPAR gamma	-	0.6284	62.84%
Honey bee toxicity	-	0.9665	96.65%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	-	0.8776	87.76%

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	96.94%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.79%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.79%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.54%	94.45%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	89.58%	93.65%
CHEMBL2581	P07339	Cathepsin D	85.47%	98.95%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.03%	93.10%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	84.84%	96.39%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	84.55%	85.30%
CHEMBL4040	P28482	MAP kinase ERK2	83.13%	83.82%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.66%	94.42%
CHEMBL4208	P20618	Proteasome component C5	81.12%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684613
• LOTUS: LTS0229191
• wikiData: Q105177631