methyl 2-[[2-[[3-hydroxy-2-[2-(1H-pyrrole-2-carbonylamino)butanoylamino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoate

Details

• Internal ID: b0170fdb-f37e-4562-8010-0343950f10d1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: methyl 2-[[2-[[3-hydroxy-2-[2-(1H-pyrrole-2-carbonylamino)butanoylamino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoate
• SMILES (Canonical): CCC(C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC)C(=O)OC)NC(=O)C2=CC=CN2
• SMILES (Isomeric): CCC(C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC)C(=O)OC)NC(=O)C2=CC=CN2
• InChI: InChI=1S/C26H35N5O7/c1-4-17(28-23(34)19-12-9-13-27-19)22(33)31-21(15-32)25(36)30-20(14-16-10-7-6-8-11-16)24(35)29-18(5-2)26(37)38-3/h6-13,17-18,20-21,27,32H,4-5,14-15H2,1-3H3,(H,28,34)(H,29,35)(H,30,36)(H,31,33)
• InChI Key: PXQJOCFEOJTUBW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₅N₅O₇
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.25364847 g/mol
• Topological Polar Surface Area (TPSA): 179.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): -0.20
• H-Bond Acceptor: 7
• H-Bond Donor: 6
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8788	87.88%
Caco-2	-	0.8631	86.31%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6130	61.30%
OATP2B1 inhibitior	-	0.5731	57.31%
OATP1B1 inhibitior	+	0.8874	88.74%
OATP1B3 inhibitior	+	0.9319	93.19%
MATE1 inhibitior	-	0.8441	84.41%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9480	94.80%
P-glycoprotein inhibitior	+	0.7256	72.56%
P-glycoprotein substrate	+	0.5703	57.03%
CYP3A4 substrate	+	0.5834	58.34%
CYP2C9 substrate	-	0.6320	63.20%
CYP2D6 substrate	-	0.8528	85.28%
CYP3A4 inhibition	-	0.7251	72.51%
CYP2C9 inhibition	-	0.8111	81.11%
CYP2C19 inhibition	-	0.8016	80.16%
CYP2D6 inhibition	-	0.9014	90.14%
CYP1A2 inhibition	-	0.6973	69.73%
CYP2C8 inhibition	-	0.6121	61.21%
CYP inhibitory promiscuity	-	0.8734	87.34%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6725	67.25%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.9697	96.97%
Skin irritation	-	0.8130	81.30%
Skin corrosion	-	0.9573	95.73%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8168	81.68%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.7363	73.63%
skin sensitisation	-	0.8945	89.45%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6317	63.17%
Acute Oral Toxicity (c)	III	0.6602	66.02%
Estrogen receptor binding	+	0.5741	57.41%
Androgen receptor binding	+	0.5362	53.62%
Thyroid receptor binding	+	0.5230	52.30%
Glucocorticoid receptor binding	-	0.4697	46.97%
Aromatase binding	-	0.5949	59.49%
PPAR gamma	+	0.6729	67.29%
Honey bee toxicity	-	0.8727	87.27%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	-	0.6345	63.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.25%	98.95%
CHEMBL3837	P07711	Cathepsin L	98.48%	96.61%
CHEMBL221	P23219	Cyclooxygenase-1	97.68%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.41%	96.09%
CHEMBL4072	P07858	Cathepsin B	94.14%	93.67%
CHEMBL1255126	O15151	Protein Mdm4	94.13%	90.20%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.93%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.28%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.62%	99.17%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.79%	91.71%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.65%	100.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	88.59%	94.23%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	87.27%	91.81%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.08%	95.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.85%	94.08%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	82.63%	97.64%
CHEMBL5028	O14672	ADAM10	82.26%	97.50%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	82.17%	92.80%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	81.62%	89.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.23%	97.14%
CHEMBL2535	P11166	Glucose transporter	80.83%	98.75%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	80.32%	92.67%

Plants that contains it

• Aster tataricus

Cross-Links

• PubChem: 163023972
• LOTUS: LTS0242928
• wikiData: Q105216333