Chloromyxamide B

Details

• Internal ID: d07aad26-f683-47cc-b5ca-24fe1c980db5
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S,4S)-1-[(2S)-1-[(2S)-2-[[(2S,5S,6S)-6-(chloromethyl)-5-methoxypiperidine-2-carbonyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]-4-methylpyrrolidine-2-carboxylic acid
• InChI: InChI=1S/C25H41ClN4O6/c1-14(2)21(28-22(31)16-8-9-20(36-4)17(12-26)27-16)24(33)29-10-6-5-7-18(29)23(32)30-13-15(3)11-19(30)25(34)35/h14-21,27H,5-13H2,1-4H3,(H,28,31)(H,34,35)/t15-,16-,17+,18-,19-,20-,21-/m0/s1
• InChI Key: BJXHJDQNXSGMNG-YQUGOWONSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₁ClN₄O₆
• Molecular Weight: 529.10 g/mol
• Exact Mass: 528.2714627 g/mol
• Topological Polar Surface Area (TPSA): 128.00 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 1.20
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5580	55.80%
Caco-2	-	0.7803	78.03%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6179	61.79%
OATP2B1 inhibitior	-	0.7100	71.00%
OATP1B1 inhibitior	+	0.8981	89.81%
OATP1B3 inhibitior	+	0.9207	92.07%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7413	74.13%
P-glycoprotein inhibitior	+	0.5716	57.16%
P-glycoprotein substrate	+	0.7326	73.26%
CYP3A4 substrate	+	0.6974	69.74%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.8221	82.21%
CYP3A4 inhibition	-	0.6776	67.76%
CYP2C9 inhibition	-	0.7032	70.32%
CYP2C19 inhibition	-	0.7317	73.17%
CYP2D6 inhibition	-	0.8640	86.40%
CYP1A2 inhibition	-	0.9284	92.84%
CYP2C8 inhibition	-	0.7125	71.25%
CYP inhibitory promiscuity	-	0.9236	92.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8438	84.38%
Carcinogenicity (trinary)	Non-required	0.5920	59.20%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9404	94.04%
Skin irritation	-	0.7722	77.22%
Skin corrosion	-	0.9187	91.87%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6211	62.11%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.9003	90.03%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.5516	55.16%
Acute Oral Toxicity (c)	III	0.6622	66.22%
Estrogen receptor binding	+	0.5948	59.48%
Androgen receptor binding	+	0.6083	60.83%
Thyroid receptor binding	-	0.5337	53.37%
Glucocorticoid receptor binding	+	0.5835	58.35%
Aromatase binding	+	0.5525	55.25%
PPAR gamma	-	0.4919	49.19%
Honey bee toxicity	-	0.7982	79.82%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.7964	79.64%

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	98.68%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.76%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.56%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.82%	94.45%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	94.88%	98.33%
CHEMBL237	P41145	Kappa opioid receptor	94.14%	98.10%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	92.37%	95.71%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.18%	96.77%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.93%	90.71%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	90.79%	92.88%
CHEMBL332	P03956	Matrix metalloproteinase-1	90.38%	94.50%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	90.36%	96.03%
CHEMBL4588	P22894	Matrix metalloproteinase 8	90.30%	94.66%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.00%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.29%	96.47%
CHEMBL3437	Q16853	Amine oxidase, copper containing	89.24%	94.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	87.78%	93.10%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.60%	93.03%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.41%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	86.80%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	86.77%	91.19%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	86.57%	92.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.14%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.12%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.11%	89.50%
CHEMBL2514	O95665	Neurotensin receptor 2	85.83%	100.00%
CHEMBL5028	O14672	ADAM10	85.72%	97.50%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	84.78%	97.64%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	84.68%	95.36%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.60%	91.03%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	84.45%	94.05%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	84.33%	96.25%
CHEMBL4208	P20618	Proteasome component C5	83.98%	90.00%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	83.52%	96.28%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.40%	94.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.88%	91.07%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.86%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.76%	97.14%
CHEMBL3202	P48147	Prolyl endopeptidase	82.23%	90.65%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.99%	97.28%
CHEMBL274	P51681	C-C chemokine receptor type 5	81.98%	98.77%
CHEMBL220	P22303	Acetylcholinesterase	81.86%	94.45%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.11%	97.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.02%	96.38%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.89%	100.00%
CHEMBL1873	P00750	Tissue-type plasminogen activator	80.49%	93.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684618
• LOTUS: LTS0133767
• wikiData: Q104937434