Giganticine

Details

• Internal ID: 6a27abce-f035-4ab0-9018-85710439ccaf
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids > N-acyl-L-alpha-amino acids
• IUPAC Name: (2S)-2-acetamido-2-[4-(ethoxycarbonylamino)phenyl]acetic acid
• InChI: InChI=1S/C13H16N2O5/c1-3-20-13(19)15-10-6-4-9(5-7-10)11(12(17)18)14-8(2)16/h4-7,11H,3H2,1-2H3,(H,14,16)(H,15,19)(H,17,18)/t11-/m0/s1
• InChI Key: LXZCEJOKBHKJLM-NSHDSACASA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆N₂O₅
• Molecular Weight: 280.28 g/mol
• Exact Mass: 280.10592162 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.52
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

• CHEMBL477129
• (2S)-N-Acetyl-2-[4-(ethoxycarbonylamino)phenyl]glycine
• (2S)-2-acetamido-2-[4-(ethoxycarbonylamino)phenyl]acetic Acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7833	78.33%
Caco-2	-	0.6912	69.12%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8765	87.65%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9244	92.44%
OATP1B3 inhibitior	+	0.9290	92.90%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7660	76.60%
P-glycoprotein inhibitior	-	0.9441	94.41%
P-glycoprotein substrate	-	0.8916	89.16%
CYP3A4 substrate	-	0.5532	55.32%
CYP2C9 substrate	+	0.5855	58.55%
CYP2D6 substrate	-	0.8600	86.00%
CYP3A4 inhibition	-	0.8209	82.09%
CYP2C9 inhibition	-	0.8622	86.22%
CYP2C19 inhibition	-	0.8506	85.06%
CYP2D6 inhibition	-	0.8941	89.41%
CYP1A2 inhibition	-	0.7181	71.81%
CYP2C8 inhibition	-	0.9301	93.01%
CYP inhibitory promiscuity	-	0.9656	96.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7499	74.99%
Carcinogenicity (trinary)	Non-required	0.6806	68.06%
Eye corrosion	-	0.9948	99.48%
Eye irritation	-	0.8850	88.50%
Skin irritation	-	0.8337	83.37%
Skin corrosion	-	0.9744	97.44%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6192	61.92%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.6029	60.29%
skin sensitisation	-	0.9395	93.95%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.6037	60.37%
Acute Oral Toxicity (c)	III	0.5540	55.40%
Estrogen receptor binding	+	0.6881	68.81%
Androgen receptor binding	+	0.6676	66.76%
Thyroid receptor binding	-	0.5958	59.58%
Glucocorticoid receptor binding	-	0.6126	61.26%
Aromatase binding	+	0.6669	66.69%
PPAR gamma	+	0.6454	64.54%
Honey bee toxicity	-	0.9295	92.95%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5250	52.50%
Fish aquatic toxicity	+	0.9731	97.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	95.11%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	94.61%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.37%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.44%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.80%	93.56%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	88.72%	81.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.98%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.79%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.52%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.40%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.15%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	82.88%	91.19%
CHEMBL4973	P43004	Excitatory amino acid transporter 2	80.40%	98.75%

Plants that contains it

• Calotropis gigantea

Cross-Links

• PubChem: 10850332
• LOTUS: LTS0219511
• wikiData: Q105159175