2-[[4-[[5-(Diaminomethylideneamino)-2-[4-(4-hydroxyphenyl)butanoylamino]pentanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Details

• Internal ID: 46facfcf-07f4-4721-8bf7-36fb5a0039e9
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 2-[[4-[[5-(diaminomethylideneamino)-2-[4-(4-hydroxyphenyl)butanoylamino]pentanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• InChI: InChI=1S/C36H46N6O8/c37-36(38)39-19-5-9-28(40-32(46)10-4-8-23-11-15-26(43)16-12-23)34(48)42-29(20-24-6-2-1-3-7-24)31(45)22-33(47)41-30(35(49)50)21-25-13-17-27(44)18-14-25/h1-3,6-7,11-18,28-31,43-45H,4-5,8-10,19-22H2,(H,40,46)(H,41,47)(H,42,48)(H,49,50)(H4,37,38,39)
• InChI Key: ORWSPLPFCCECQV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₆N₆O₈
• Molecular Weight: 690.80 g/mol
• Exact Mass: 690.33771245 g/mol
• Topological Polar Surface Area (TPSA): 250.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.25
• H-Bond Acceptor: 8
• H-Bond Donor: 9
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5649	56.49%
Caco-2	-	0.8941	89.41%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.8145	81.45%
OATP2B1 inhibitior	+	0.5621	56.21%
OATP1B1 inhibitior	+	0.8763	87.63%
OATP1B3 inhibitior	+	0.9422	94.22%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8850	88.50%
P-glycoprotein inhibitior	+	0.7414	74.14%
P-glycoprotein substrate	+	0.7460	74.60%
CYP3A4 substrate	+	0.6459	64.59%
CYP2C9 substrate	-	0.5939	59.39%
CYP2D6 substrate	-	0.7842	78.42%
CYP3A4 inhibition	-	0.8983	89.83%
CYP2C9 inhibition	-	0.8995	89.95%
CYP2C19 inhibition	-	0.8550	85.50%
CYP2D6 inhibition	-	0.8543	85.43%
CYP1A2 inhibition	-	0.8287	82.87%
CYP2C8 inhibition	+	0.6651	66.51%
CYP inhibitory promiscuity	-	0.9745	97.45%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6504	65.04%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9250	92.50%
Skin irritation	-	0.7815	78.15%
Skin corrosion	-	0.9403	94.03%
Ames mutagenesis	-	0.6170	61.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.3630	36.30%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	-	0.7040	70.40%
skin sensitisation	-	0.8674	86.74%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6525	65.25%
Estrogen receptor binding	+	0.7698	76.98%
Androgen receptor binding	+	0.7525	75.25%
Thyroid receptor binding	+	0.5572	55.72%
Glucocorticoid receptor binding	+	0.6136	61.36%
Aromatase binding	-	0.4922	49.22%
PPAR gamma	+	0.7017	70.17%
Honey bee toxicity	-	0.7798	77.98%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.7820	78.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.83%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	99.13%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.97%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.89%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.10%	96.09%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	93.72%	100.00%
CHEMBL2535	P11166	Glucose transporter	93.35%	98.75%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.90%	100.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	92.71%	97.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	92.39%	95.50%
CHEMBL3891	P07384	Calpain 1	91.26%	93.04%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.11%	95.89%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	91.05%	96.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.82%	95.56%
CHEMBL2514	O95665	Neurotensin receptor 2	89.72%	100.00%
CHEMBL236	P41143	Delta opioid receptor	89.42%	99.35%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.41%	95.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.11%	94.62%
CHEMBL2094135	Q96BI3	Gamma-secretase	88.59%	98.05%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.12%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.94%	94.45%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	87.60%	89.33%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	87.17%	97.53%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.10%	91.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.34%	93.56%
CHEMBL3837	P07711	Cathepsin L	85.24%	96.61%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	84.46%	82.86%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	83.96%	97.03%
CHEMBL2327	P21452	Neurokinin 2 receptor	83.94%	98.89%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.92%	97.21%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.91%	93.00%
CHEMBL4447	Q9Y337	Kallikrein 5	83.62%	87.50%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	82.94%	96.67%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.04%	96.95%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.17%	95.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76005051
• LOTUS: LTS0222621
• wikiData: Q104193687