Microginin 725

Details

• Internal ID: 0da5bfc1-a27a-422e-9891-83959901628b
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 2-[[2-[[2-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES (Canonical): CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C(CCCCCCCCl)N)O
• SMILES (Isomeric): CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C(CCCCCCCCl)N)O
• InChI: InChI=1S/C36H60ClN5O8/c1-22(2)19-29(32(45)40-28(36(49)50)21-25-14-16-26(43)17-15-25)41(6)35(48)30(20-23(3)4)42(7)34(47)24(5)39-33(46)31(44)27(38)13-11-9-8-10-12-18-37/h14-17,22-24,27-31,43-44H,8-13,18-21,38H2,1-7H3,(H,39,46)(H,40,45)(H,49,50)
• InChI Key: KKMPGXZFHNAKNE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₀ClN₅O₈
• Molecular Weight: 726.30 g/mol
• Exact Mass: 725.4130416 g/mol
• Topological Polar Surface Area (TPSA): 203.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 3.02
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 23

Synonyms

• 2-[[2-[[2-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• 2-((2-((2-(2-((3-amino-10-chloro-2-hydroxydecanoyl)amino)propanoyl-methylamino)-4-methylpentanoyl)-methylamino)-4-methylpentanoyl)amino)-3-(4-hydroxyphenyl)propanoic acid
• 2-((2-(2-(2-((3-amino-10-chloro-1,2-dihydroxydecylidene)amino)-N-methylpropanamido)-N,4-dimethylpentanamido)-1-hydroxy-4-methylpentylidene)amino)-3-(4-hydroxyphenyl)propanoate
• 2-{[2-(2-{2-[(3-amino-10-chloro-1,2-dihydroxydecylidene)amino]-N-methylpropanamido}-N,4-dimethylpentanamido)-1-hydroxy-4-methylpentylidene]amino}-3-(4-hydroxyphenyl)propanoate
• RefChem:158618
• CHEBI:222228
• DTXSID901046268

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6481	64.81%
Caco-2	-	0.8578	85.78%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6033	60.33%
OATP2B1 inhibitior	-	0.5713	57.13%
OATP1B1 inhibitior	+	0.8908	89.08%
OATP1B3 inhibitior	+	0.9270	92.70%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6627	66.27%
P-glycoprotein inhibitior	+	0.7222	72.22%
P-glycoprotein substrate	+	0.8210	82.10%
CYP3A4 substrate	+	0.6870	68.70%
CYP2C9 substrate	-	0.6031	60.31%
CYP2D6 substrate	-	0.7844	78.44%
CYP3A4 inhibition	+	0.5746	57.46%
CYP2C9 inhibition	-	0.8266	82.66%
CYP2C19 inhibition	-	0.7833	78.33%
CYP2D6 inhibition	-	0.8771	87.71%
CYP1A2 inhibition	-	0.8639	86.39%
CYP2C8 inhibition	+	0.5128	51.28%
CYP inhibitory promiscuity	-	0.9562	95.62%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6440	64.40%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.9173	91.73%
Skin irritation	-	0.7855	78.55%
Skin corrosion	-	0.9232	92.32%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4911	49.11%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.5085	50.85%
skin sensitisation	-	0.8519	85.19%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.8190	81.90%
Acute Oral Toxicity (c)	III	0.6769	67.69%
Estrogen receptor binding	+	0.8205	82.05%
Androgen receptor binding	+	0.7394	73.94%
Thyroid receptor binding	+	0.5640	56.40%
Glucocorticoid receptor binding	+	0.6978	69.78%
Aromatase binding	+	0.6082	60.82%
PPAR gamma	+	0.7365	73.65%
Honey bee toxicity	-	0.8519	85.19%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6381	63.81%
Fish aquatic toxicity	+	0.9570	95.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.71%	98.95%
CHEMBL3837	P07711	Cathepsin L	98.70%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.14%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	97.74%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.64%	99.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	97.51%	93.10%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.86%	93.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	95.78%	90.93%
CHEMBL1255126	O15151	Protein Mdm4	94.34%	90.20%
CHEMBL2514	O95665	Neurotensin receptor 2	94.11%	100.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	93.95%	92.29%
CHEMBL221	P23219	Cyclooxygenase-1	92.91%	90.17%
CHEMBL236	P41143	Delta opioid receptor	92.71%	99.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.59%	91.11%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	91.10%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.56%	97.29%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.02%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	89.78%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.04%	95.56%
CHEMBL242	Q92731	Estrogen receptor beta	87.66%	98.35%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.42%	95.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.40%	100.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	85.01%	97.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.90%	93.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.32%	95.89%
CHEMBL268	P43235	Cathepsin K	82.34%	96.85%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.70%	90.08%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.67%	90.24%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.14%	89.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.90%	94.45%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	80.21%	92.80%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.19%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684934
• LOTUS: LTS0143380
• wikiData: Q104246241