1-[3-[[4-[(2-Amino-3-phenylpropanoyl)amino]-5-(4-hydroxyphenyl)pent-2-enoyl]amino]-2-formamidopropanoyl]pyrrolidine-2-carboxamide

Details

• Internal ID: 2cd00d75-ef75-46a5-a7af-16f5c8f05e3f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides
• IUPAC Name: 1-[3-[[4-[(2-amino-3-phenylpropanoyl)amino]-5-(4-hydroxyphenyl)pent-2-enoyl]amino]-2-formamidopropanoyl]pyrrolidine-2-carboxamide
• SMILES (Canonical): C1CC(N(C1)C(=O)C(CNC(=O)C=CC(CC2=CC=C(C=C2)O)NC(=O)C(CC3=CC=CC=C3)N)NC=O)C(=O)N
• SMILES (Isomeric): C1CC(N(C1)C(=O)C(CNC(=O)C=CC(CC2=CC=C(C=C2)O)NC(=O)C(CC3=CC=CC=C3)N)NC=O)C(=O)N
• InChI: InChI=1S/C29H36N6O6/c30-23(16-19-5-2-1-3-6-19)28(40)34-21(15-20-8-11-22(37)12-9-20)10-13-26(38)32-17-24(33-18-36)29(41)35-14-4-7-25(35)27(31)39/h1-3,5-6,8-13,18,21,23-25,37H,4,7,14-17,30H2,(H2,31,39)(H,32,38)(H,33,36)(H,34,40)
• InChI Key: RCIDYXROFLLKED-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₆N₆O₆
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.26963289 g/mol
• Topological Polar Surface Area (TPSA): 197.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): -0.75
• 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	+	0.8682	86.82%
Caco-2	-	0.8875	88.75%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7518	75.18%
OATP2B1 inhibitior	-	0.5702	57.02%
OATP1B1 inhibitior	+	0.8724	87.24%
OATP1B3 inhibitior	+	0.9416	94.16%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9026	90.26%
P-glycoprotein inhibitior	+	0.7726	77.26%
P-glycoprotein substrate	+	0.7653	76.53%
CYP3A4 substrate	+	0.6532	65.32%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8079	80.79%
CYP3A4 inhibition	+	0.5063	50.63%
CYP2C9 inhibition	-	0.8136	81.36%
CYP2C19 inhibition	-	0.7647	76.47%
CYP2D6 inhibition	-	0.8981	89.81%
CYP1A2 inhibition	-	0.9401	94.01%
CYP2C8 inhibition	+	0.6134	61.34%
CYP inhibitory promiscuity	-	0.8673	86.73%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6197	61.97%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9510	95.10%
Skin irritation	-	0.7595	75.95%
Skin corrosion	-	0.9376	93.76%
Ames mutagenesis	-	0.6670	66.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4942	49.42%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	+	0.5626	56.26%
skin sensitisation	-	0.8947	89.47%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.8626	86.26%
Acute Oral Toxicity (c)	III	0.6822	68.22%
Estrogen receptor binding	+	0.7458	74.58%
Androgen receptor binding	+	0.7313	73.13%
Thyroid receptor binding	+	0.5394	53.94%
Glucocorticoid receptor binding	+	0.6398	63.98%
Aromatase binding	-	0.4900	49.00%
PPAR gamma	+	0.6711	67.11%
Honey bee toxicity	-	0.8009	80.09%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.8852	88.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.60%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.79%	96.09%
CHEMBL2514	O95665	Neurotensin receptor 2	95.51%	100.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	95.33%	98.33%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	94.83%	96.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.03%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.79%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.49%	91.11%
CHEMBL233	P35372	Mu opioid receptor	92.80%	97.93%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.56%	97.21%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.65%	97.64%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	91.06%	98.24%
CHEMBL1255126	O15151	Protein Mdm4	90.90%	90.20%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.01%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.76%	93.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.20%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.28%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	87.04%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.48%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.39%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.15%	97.14%
CHEMBL1808	P12821	Angiotensin-converting enzyme	85.75%	93.39%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.68%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.58%	100.00%
CHEMBL2327	P21452	Neurokinin 2 receptor	85.42%	98.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.20%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.92%	96.95%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	84.92%	94.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.22%	82.69%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	83.09%	83.14%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	83.06%	96.67%
CHEMBL249	P25103	Neurokinin 1 receptor	82.72%	99.17%
CHEMBL2535	P11166	Glucose transporter	82.41%	98.75%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.72%	94.62%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	81.06%	89.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.01%	86.33%
CHEMBL3837	P07711	Cathepsin L	80.50%	96.61%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85236788
• LOTUS: LTS0169102
• wikiData: Q105233645