(3S)-2-acetyl-3-[amino(methyl)amino]butanedioic acid;1,3-dihydroindol-2-one

Details

• Internal ID: 8d735fb0-dc0a-453e-966d-7b70b172b974
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indolines
• IUPAC Name: (3S)-2-acetyl-3-[amino(methyl)amino]butanedioic acid;1,3-dihydroindol-2-one
• SMILES (Canonical): CC(=O)C(C(C(=O)O)N(C)N)C(=O)O.C1C2=CC=CC=C2NC1=O
• SMILES (Isomeric): CC(=O)C([C@@H](C(=O)O)N(C)N)C(=O)O.C1C2=CC=CC=C2NC1=O
• InChI: InChI=1S/C8H7NO.C7H12N2O5/c10-8-5-6-3-1-2-4-7(6)9-8;1-3(10)4(6(11)12)5(7(13)14)9(2)8/h1-4H,5H2,(H,9,10);4-5H,8H2,1-2H3,(H,11,12)(H,13,14)/t;4?,5-/m.0/s1
• InChI Key: CMESIEJDJXFQEJ-IMPWDBNVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₉N₃O₆
• Molecular Weight: 337.33 g/mol
• Exact Mass: 337.12738533 g/mol
• Topological Polar Surface Area (TPSA): 150.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -0.28
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9163	91.63%
Caco-2	-	0.5697	56.97%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6397	63.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9286	92.86%
OATP1B3 inhibitior	+	0.9383	93.83%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9360	93.60%
P-glycoprotein inhibitior	-	0.9686	96.86%
P-glycoprotein substrate	-	0.7240	72.40%
CYP3A4 substrate	+	0.5466	54.66%
CYP2C9 substrate	+	0.8120	81.20%
CYP2D6 substrate	-	0.8333	83.33%
CYP3A4 inhibition	-	0.9499	94.99%
CYP2C9 inhibition	-	0.8940	89.40%
CYP2C19 inhibition	-	0.9266	92.66%
CYP2D6 inhibition	-	0.9227	92.27%
CYP1A2 inhibition	-	0.8440	84.40%
CYP2C8 inhibition	-	0.9646	96.46%
CYP inhibitory promiscuity	-	0.9876	98.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.5924	59.24%
Eye corrosion	-	0.9855	98.55%
Eye irritation	-	0.7851	78.51%
Skin irritation	-	0.8118	81.18%
Skin corrosion	-	0.9479	94.79%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7810	78.10%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.8855	88.55%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.8081	80.81%
Acute Oral Toxicity (c)	III	0.6429	64.29%
Estrogen receptor binding	-	0.6644	66.44%
Androgen receptor binding	-	0.5126	51.26%
Thyroid receptor binding	-	0.7287	72.87%
Glucocorticoid receptor binding	-	0.8335	83.35%
Aromatase binding	-	0.6385	63.85%
PPAR gamma	+	0.7018	70.18%
Honey bee toxicity	-	0.8846	88.46%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.7782	77.82%

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	97.37%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.77%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.22%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.73%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.75%	94.62%
CHEMBL221	P23219	Cyclooxygenase-1	88.47%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	85.79%	91.19%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.19%	95.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.24%	93.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.62%	99.23%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.37%	94.08%
CHEMBL4208	P20618	Proteasome component C5	81.28%	90.00%

Plants that contains it

• Hibiscus moscheutos

Cross-Links

• PubChem: 163188816
• LOTUS: LTS0208986
• wikiData: Q104964401