Tasiamide

Details

• Internal ID: a70ed695-0206-4dec-aa39-a2d837b4cba4
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: methyl (2S)-1-[(2R)-2-[[2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
• InChI: InChI=1S/C42H67N7O10/c1-10-26(5)35(46-37(53)30(19-20-33(43)50)48(8)40(56)29(22-25(3)4)45-39(55)36(52)27(6)11-2)38(54)44-24-34(51)47(7)32(23-28-16-13-12-14-17-28)41(57)49-21-15-18-31(49)42(58)59-9/h12-14,16-17,25-27,29-32,35-36,52H,10-11,15,18-24H2,1-9H3,(H2,43,50)(H,44,54)(H,45,55)(H,46,53)/t26-,27-,29-,30-,31-,32+,35-,36-/m0/s1
• InChI Key: LNEYJLFOLWPLKO-JQEFZHILSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₇N₇O₁₀
• Molecular Weight: 830.00 g/mol
• Exact Mass: 829.49494136 g/mol
• Topological Polar Surface Area (TPSA): 238.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 0.90
• H-Bond Acceptor: 10
• H-Bond Donor: 5
• Rotatable Bonds: 23

Synonyms

• Tasiamide
• Tasiamid A
• CHEMBL451584
• SCHEMBL2711632
• DTXSID901046482

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6934	69.34%
Caco-2	-	0.8626	86.26%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4777	47.77%
OATP2B1 inhibitior	-	0.7106	71.06%
OATP1B1 inhibitior	+	0.8537	85.37%
OATP1B3 inhibitior	+	0.9309	93.09%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8662	86.62%
P-glycoprotein inhibitior	+	0.7606	76.06%
P-glycoprotein substrate	+	0.8573	85.73%
CYP3A4 substrate	+	0.7354	73.54%
CYP2C9 substrate	-	0.7958	79.58%
CYP2D6 substrate	-	0.8214	82.14%
CYP3A4 inhibition	-	0.5296	52.96%
CYP2C9 inhibition	-	0.7841	78.41%
CYP2C19 inhibition	-	0.6994	69.94%
CYP2D6 inhibition	-	0.8842	88.42%
CYP1A2 inhibition	-	0.9040	90.40%
CYP2C8 inhibition	+	0.5773	57.73%
CYP inhibitory promiscuity	-	0.9355	93.55%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6566	65.66%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9097	90.97%
Skin irritation	-	0.7976	79.76%
Skin corrosion	-	0.9210	92.10%
Ames mutagenesis	-	0.7270	72.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4272	42.72%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.7002	70.02%
skin sensitisation	-	0.8972	89.72%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.7932	79.32%
Acute Oral Toxicity (c)	III	0.6582	65.82%
Estrogen receptor binding	+	0.8475	84.75%
Androgen receptor binding	+	0.7116	71.16%
Thyroid receptor binding	+	0.5578	55.78%
Glucocorticoid receptor binding	+	0.6446	64.46%
Aromatase binding	+	0.6387	63.87%
PPAR gamma	+	0.7918	79.18%
Honey bee toxicity	-	0.7096	70.96%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.7911	79.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.95%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.60%	96.61%
CHEMBL221	P23219	Cyclooxygenase-1	99.53%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.31%	96.09%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.93%	98.33%
CHEMBL2514	O95665	Neurotensin receptor 2	94.95%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.87%	95.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.63%	97.64%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	94.39%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.83%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	93.26%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.98%	95.89%
CHEMBL204	P00734	Thrombin	92.24%	96.01%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	92.14%	98.24%
CHEMBL4040	P28482	MAP kinase ERK2	92.03%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.91%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.56%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.94%	100.00%
CHEMBL4208	P20618	Proteasome component C5	89.81%	90.00%
CHEMBL4072	P07858	Cathepsin B	89.44%	93.67%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	89.29%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.54%	96.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.79%	93.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	87.10%	91.81%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	87.05%	95.52%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.65%	95.89%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	86.52%	96.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.19%	90.71%
CHEMBL6007	O75762	Transient receptor potential cation channel subfamily A member 1	84.50%	92.17%
CHEMBL5028	O14672	ADAM10	82.63%	97.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.21%	96.47%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	81.67%	100.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.91%	96.37%
CHEMBL237	P41145	Kappa opioid receptor	80.55%	98.10%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.48%	82.38%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.41%	95.00%
CHEMBL1255126	O15151	Protein Mdm4	80.21%	90.20%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 637436
• LOTUS: LTS0184506
• wikiData: Q77372607