(3S)-2-acetyl-3-aminobutanedioic acid;1H-indole

Details

• Internal ID: b04b98f3-fd1f-4628-b5e8-64d35abd88d9
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids
• IUPAC Name: (3S)-2-acetyl-3-aminobutanedioic acid;1H-indole
• SMILES (Canonical): CC(=O)C(C(C(=O)O)N)C(=O)O.C1=CC=C2C(=C1)C=CN2
• SMILES (Isomeric): CC(=O)C([C@@H](C(=O)O)N)C(=O)O.C1=CC=C2C(=C1)C=CN2
• InChI: InChI=1S/C8H7N.C6H9NO5/c1-2-4-8-7(3-1)5-6-9-8;1-2(8)3(5(9)10)4(7)6(11)12/h1-6,9H;3-4H,7H2,1H3,(H,9,10)(H,11,12)/t;3?,4-/m.0/s1
• InChI Key: VJHXAZZBZRMMBC-WBXITKJCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆N₂O₅
• Molecular Weight: 292.29 g/mol
• Exact Mass: 292.10592162 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.86
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9393	93.93%
Caco-2	-	0.8009	80.09%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4755	47.55%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9531	95.31%
OATP1B3 inhibitior	+	0.9527	95.27%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9188	91.88%
P-glycoprotein inhibitior	-	0.9724	97.24%
P-glycoprotein substrate	-	0.8624	86.24%
CYP3A4 substrate	-	0.6080	60.80%
CYP2C9 substrate	-	0.6021	60.21%
CYP2D6 substrate	-	0.7816	78.16%
CYP3A4 inhibition	-	0.9189	91.89%
CYP2C9 inhibition	-	0.8587	85.87%
CYP2C19 inhibition	-	0.8649	86.49%
CYP2D6 inhibition	-	0.9629	96.29%
CYP1A2 inhibition	-	0.6243	62.43%
CYP2C8 inhibition	-	0.8418	84.18%
CYP inhibitory promiscuity	-	0.9753	97.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8143	81.43%
Carcinogenicity (trinary)	Non-required	0.6259	62.59%
Eye corrosion	-	0.9950	99.50%
Eye irritation	+	0.8549	85.49%
Skin irritation	-	0.8231	82.31%
Skin corrosion	-	0.9679	96.79%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7534	75.34%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.9366	93.66%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6661	66.61%
Acute Oral Toxicity (c)	III	0.4873	48.73%
Estrogen receptor binding	-	0.8394	83.94%
Androgen receptor binding	-	0.7101	71.01%
Thyroid receptor binding	-	0.8428	84.28%
Glucocorticoid receptor binding	-	0.7959	79.59%
Aromatase binding	-	0.8129	81.29%
PPAR gamma	-	0.7171	71.71%
Honey bee toxicity	-	0.9606	96.06%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	-	0.6087	60.87%

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	96.45%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.44%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.82%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.89%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.60%	94.62%
CHEMBL2996	Q05655	Protein kinase C delta	84.11%	97.79%

Plants that contains it

• Heracleum villosum

Cross-Links

• PubChem: 66606611
• LOTUS: LTS0213659
• wikiData: Q105287267