2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-5-butoxy-5-oxopentanoic acid

Details

• Internal ID: 4b79a0b6-c563-4f59-8783-5c4ac261c643
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Glutamic acid and derivatives
• IUPAC Name: 2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-5-butoxy-5-oxopentanoic acid
• SMILES (Canonical): CCCCOC(=O)CCC(C(=O)O)NC(=O)C1=NC(=C2C(=C1)C3=CC=CC=C3N2)C(=O)C
• SMILES (Isomeric): CCCCOC(=O)CCC(C(=O)O)NC(=O)C1=NC(=C2C(=C1)C3=CC=CC=C3N2)C(=O)C
• InChI: InChI=1S/C23H25N3O6/c1-3-4-11-32-19(28)10-9-17(23(30)31)26-22(29)18-12-15-14-7-5-6-8-16(14)24-21(15)20(25-18)13(2)27/h5-8,12,17,24H,3-4,9-11H2,1-2H3,(H,26,29)(H,30,31)
• InChI Key: GKBSOIHLWSOULK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₅N₃O₆
• Molecular Weight: 439.50 g/mol
• Exact Mass: 439.17433553 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.23
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9748	97.48%
Caco-2	-	0.9117	91.17%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8151	81.51%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.8277	82.77%
OATP1B3 inhibitior	+	0.9330	93.30%
MATE1 inhibitior	-	0.8809	88.09%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9671	96.71%
P-glycoprotein inhibitior	+	0.6203	62.03%
P-glycoprotein substrate	+	0.5917	59.17%
CYP3A4 substrate	+	0.6799	67.99%
CYP2C9 substrate	+	0.7817	78.17%
CYP2D6 substrate	-	0.8815	88.15%
CYP3A4 inhibition	+	0.6230	62.30%
CYP2C9 inhibition	-	0.7326	73.26%
CYP2C19 inhibition	-	0.6702	67.02%
CYP2D6 inhibition	-	0.8560	85.60%
CYP1A2 inhibition	-	0.8168	81.68%
CYP2C8 inhibition	+	0.5910	59.10%
CYP inhibitory promiscuity	-	0.5341	53.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.7137	71.37%
Eye corrosion	-	0.9919	99.19%
Eye irritation	-	0.9863	98.63%
Skin irritation	-	0.8217	82.17%
Skin corrosion	-	0.9516	95.16%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7377	73.77%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	+	0.5836	58.36%
skin sensitisation	-	0.9087	90.87%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.7691	76.91%
Acute Oral Toxicity (c)	III	0.7070	70.70%
Estrogen receptor binding	+	0.7310	73.10%
Androgen receptor binding	+	0.7278	72.78%
Thyroid receptor binding	-	0.5847	58.47%
Glucocorticoid receptor binding	+	0.5774	57.74%
Aromatase binding	-	0.4881	48.81%
PPAR gamma	+	0.7194	71.94%
Honey bee toxicity	-	0.8715	87.15%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9201	92.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	98.73%	99.17%
CHEMBL2581	P07339	Cathepsin D	97.30%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.50%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.20%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.16%	94.62%
CHEMBL202	P00374	Dihydrofolate reductase	93.85%	89.92%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.31%	93.56%
CHEMBL1781	P11387	DNA topoisomerase I	93.08%	97.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.34%	94.45%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.84%	92.08%
CHEMBL1907	P15144	Aminopeptidase N	89.61%	93.31%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.13%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.30%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	88.26%	90.17%
CHEMBL255	P29275	Adenosine A2b receptor	87.87%	98.59%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	87.23%	96.00%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	86.87%	92.67%
CHEMBL2885	P07451	Carbonic anhydrase III	85.57%	87.45%
CHEMBL3401	O75469	Pregnane X receptor	84.31%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.93%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.15%	95.56%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.63%	91.81%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.39%	100.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	82.38%	92.29%
CHEMBL1951	P21397	Monoamine oxidase A	82.32%	91.49%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	80.88%	93.24%

Plants that contains it

• Stellaria dichotoma

Cross-Links

• PubChem: 77916129
• LOTUS: LTS0220171
• wikiData: Q105009756