2-[[2-[2-[(3-Amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Details

• Internal ID: f84e7da7-8e2f-4a13-bf7d-57f467f14026
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 2-[[2-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• InChI: InChI=1S/C28H45ClN4O7/c1-17(2)23(25(36)32-22(28(39)40)16-19-11-13-20(34)14-12-19)33(4)27(38)18(3)31-26(37)24(35)21(30)10-8-6-5-7-9-15-29/h11-14,17-18,21-24,34-35H,5-10,15-16,30H2,1-4H3,(H,31,37)(H,32,36)(H,39,40)
• InChI Key: IZEUJLTUOBKQOT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₅ClN₄O₇
• Molecular Weight: 585.10 g/mol
• Exact Mass: 584.2976775 g/mol
• Topological Polar Surface Area (TPSA): 182.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.76
• H-Bond Acceptor: 7
• H-Bond Donor: 6
• Rotatable Bonds: 18

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5000	50.00%
Caco-2	-	0.8617	86.17%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6877	68.77%
OATP2B1 inhibitior	-	0.5721	57.21%
OATP1B1 inhibitior	+	0.8974	89.74%
OATP1B3 inhibitior	+	0.9359	93.59%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5208	52.08%
P-glycoprotein inhibitior	+	0.6051	60.51%
P-glycoprotein substrate	+	0.7818	78.18%
CYP3A4 substrate	+	0.6659	66.59%
CYP2C9 substrate	-	0.6031	60.31%
CYP2D6 substrate	-	0.7844	78.44%
CYP3A4 inhibition	-	0.6083	60.83%
CYP2C9 inhibition	-	0.8617	86.17%
CYP2C19 inhibition	-	0.8119	81.19%
CYP2D6 inhibition	-	0.9088	90.88%
CYP1A2 inhibition	-	0.8603	86.03%
CYP2C8 inhibition	-	0.6133	61.33%
CYP inhibitory promiscuity	-	0.9587	95.87%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6413	64.13%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.9415	94.15%
Skin irritation	-	0.7817	78.17%
Skin corrosion	-	0.9296	92.96%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6734	67.34%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.5210	52.10%
skin sensitisation	-	0.8660	86.60%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.8320	83.20%
Acute Oral Toxicity (c)	III	0.6733	67.33%
Estrogen receptor binding	+	0.6664	66.64%
Androgen receptor binding	+	0.6880	68.80%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6642	66.42%
Aromatase binding	+	0.5547	55.47%
PPAR gamma	+	0.6440	64.40%
Honey bee toxicity	-	0.8563	85.63%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6728	67.28%
Fish aquatic toxicity	+	0.8329	83.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.56%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.15%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.68%	99.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	96.96%	93.10%
CHEMBL221	P23219	Cyclooxygenase-1	95.07%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.68%	93.56%
CHEMBL2514	O95665	Neurotensin receptor 2	93.07%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	92.77%	83.82%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	92.23%	97.23%
CHEMBL3837	P07711	Cathepsin L	92.21%	96.61%
CHEMBL1255126	O15151	Protein Mdm4	91.91%	90.20%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	91.11%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.88%	91.11%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	89.53%	92.29%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.50%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.57%	90.71%
CHEMBL236	P41143	Delta opioid receptor	86.26%	99.35%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.18%	95.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.91%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.41%	97.29%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.28%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.90%	93.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.75%	90.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.66%	94.45%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	81.71%	82.86%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.86%	89.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74376580
• LOTUS: LTS0175383
• wikiData: Q104169276