Mactanamide

Details

• Internal ID: 6cc9fb01-ac63-4389-a0ae-414bd3dbdbbd
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (3S,6S)-6-benzyl-3-[(2,6-dihydroxyphenyl)methyl]-1-methylpiperazine-2,5-dione
• InChI: InChI=1S/C19H20N2O4/c1-21-15(10-12-6-3-2-4-7-12)18(24)20-14(19(21)25)11-13-16(22)8-5-9-17(13)23/h2-9,14-15,22-23H,10-11H2,1H3,(H,20,24)/t14-,15-/m0/s1
• InChI Key: WAQWPKZDXPFASC-GJZGRUSLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀N₂O₄
• Molecular Weight: 340.40 g/mol
• Exact Mass: 340.14230712 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.21
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7496	74.96%
Caco-2	+	0.5248	52.48%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Nucleus	0.4985	49.85%
OATP2B1 inhibitior	-	0.5742	57.42%
OATP1B1 inhibitior	+	0.8715	87.15%
OATP1B3 inhibitior	+	0.9249	92.49%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8531	85.31%
BSEP inhibitior	+	0.5580	55.80%
P-glycoprotein inhibitior	-	0.8136	81.36%
P-glycoprotein substrate	-	0.5744	57.44%
CYP3A4 substrate	+	0.5446	54.46%
CYP2C9 substrate	-	0.8120	81.20%
CYP2D6 substrate	-	0.7874	78.74%
CYP3A4 inhibition	-	0.8663	86.63%
CYP2C9 inhibition	-	0.8859	88.59%
CYP2C19 inhibition	-	0.8625	86.25%
CYP2D6 inhibition	-	0.8455	84.55%
CYP1A2 inhibition	-	0.8675	86.75%
CYP2C8 inhibition	-	0.6566	65.66%
CYP inhibitory promiscuity	-	0.9145	91.45%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8410	84.10%
Carcinogenicity (trinary)	Non-required	0.6753	67.53%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.9901	99.01%
Skin irritation	-	0.7955	79.55%
Skin corrosion	-	0.9474	94.74%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7076	70.76%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.6159	61.59%
skin sensitisation	-	0.9057	90.57%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.7273	72.73%
Acute Oral Toxicity (c)	III	0.6953	69.53%
Estrogen receptor binding	+	0.7925	79.25%
Androgen receptor binding	+	0.5252	52.52%
Thyroid receptor binding	-	0.6399	63.99%
Glucocorticoid receptor binding	+	0.7207	72.07%
Aromatase binding	+	0.6955	69.55%
PPAR gamma	-	0.5970	59.70%
Honey bee toxicity	-	0.9538	95.38%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	-	0.5141	51.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.43%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.78%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.53%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	91.22%	83.82%
CHEMBL1937	Q92769	Histone deacetylase 2	88.07%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.88%	86.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.71%	93.03%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.19%	85.14%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.06%	90.08%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.96%	99.15%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.56%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.52%	99.23%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	84.96%	97.64%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.84%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.21%	94.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21575367
• LOTUS: LTS0276239
• wikiData: Q77516953