Rhabdopeptide 5

Details

• Internal ID: 17305454-5105-43c3-b197-8331df01386a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-N,4-dimethyl-2-(methylamino)-N-[(2R)-3-methyl-1-[[(2R)-3-methyl-1-[methyl-[(2R)-3-methyl-1-[methyl-[(2R)-3-methyl-1-[methyl-[(2R)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]pentanamide
• InChI: InChI=1S/C44H77N7O6/c1-26(2)25-33(45-13)41(54)48(14)36(29(7)8)40(53)47-34(27(3)4)42(55)50(16)37(30(9)10)44(57)51(17)38(31(11)12)43(56)49(15)35(28(5)6)39(52)46-24-23-32-21-19-18-20-22-32/h18-22,26-31,33-38,45H,23-25H2,1-17H3,(H,46,52)(H,47,53)/t33-,34+,35+,36+,37+,38+/m0/s1
• InChI Key: VLFWVZNKJFXIER-RLLYISHSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₇₇N₇O₆
• Molecular Weight: 800.10 g/mol
• Exact Mass: 799.59353320 g/mol
• Topological Polar Surface Area (TPSA): 151.00 Ų
• XlogP: 7.10
• Atomic LogP (AlogP): 4.05
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 22

Synonyms

• (2S)-N,4-dimethyl-2-(methylamino)-N-[(2R)-3-methyl-1-[[(2R)-3-methyl-1-[methyl-[(2R)-3-methyl-1-[methyl-[(2R)-3-methyl-1-[methyl-[(2R)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]pentanamide
• (2R)-2-((2R)-2-((2R)-2-((2R)-2-(((2R)-2-((2S)-N,4-dimethyl-2-(methylamino)pentanamido)-1-hydroxy-3-methylbutylidene)amino)-N,3-dimethylbutanamido)-N,3-dimethylbutanamido)-N,3-dimethylbutanamido)-3-methyl-N-(2-phenylethyl)butanimidate
• (2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-{[(2R)-2-[(2S)-N,4-dimethyl-2-(methylamino)pentanamido]-1-hydroxy-3-methylbutylidene]amino}-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-3-methyl-N-(2-phenylethyl)butanimidate
• (2S)-N,4-dimethyl-2-(methylamino)-N-((2R)-3-methyl-1-(((2R)-3-methyl-1-(methyl-((2R)-3-methyl-1-(methyl-((2R)-3-methyl-1-(methyl-((2R)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl)amino)-1-oxobutan-2-yl)amino)-1-oxobutan-2-yl)amino)-1-oxobutan-2-yl)amino)-1-oxobutan-2-yl)pentanamide
• RefChem:179090
• CHEBI:219368

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8853	88.53%
Caco-2	-	0.8471	84.71%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.4167	41.67%
OATP2B1 inhibitior	+	0.7161	71.61%
OATP1B1 inhibitior	+	0.8844	88.44%
OATP1B3 inhibitior	+	0.9416	94.16%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7398	73.98%
P-glycoprotein inhibitior	+	0.7412	74.12%
P-glycoprotein substrate	+	0.8856	88.56%
CYP3A4 substrate	+	0.6240	62.40%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	-	0.7343	73.43%
CYP3A4 inhibition	-	0.8132	81.32%
CYP2C9 inhibition	-	0.9046	90.46%
CYP2C19 inhibition	-	0.7013	70.13%
CYP2D6 inhibition	-	0.9453	94.53%
CYP1A2 inhibition	-	0.9244	92.44%
CYP2C8 inhibition	-	0.7158	71.58%
CYP inhibitory promiscuity	-	0.9690	96.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.7137	71.37%
Eye corrosion	-	0.9816	98.16%
Eye irritation	-	0.9109	91.09%
Skin irritation	-	0.8033	80.33%
Skin corrosion	-	0.9107	91.07%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6663	66.63%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	+	0.5459	54.59%
skin sensitisation	-	0.8661	86.61%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.8113	81.13%
Acute Oral Toxicity (c)	III	0.6720	67.20%
Estrogen receptor binding	+	0.7511	75.11%
Androgen receptor binding	+	0.6823	68.23%
Thyroid receptor binding	+	0.5648	56.48%
Glucocorticoid receptor binding	+	0.6880	68.80%
Aromatase binding	+	0.6001	60.01%
PPAR gamma	+	0.7436	74.36%
Honey bee toxicity	-	0.8328	83.28%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	-	0.4319	43.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.81%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	98.49%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.65%	96.09%
CHEMBL3837	P07711	Cathepsin L	96.45%	96.61%
CHEMBL268	P43235	Cathepsin K	93.66%	96.85%
CHEMBL3492	P49721	Proteasome Macropain subunit	93.16%	90.24%
CHEMBL4208	P20618	Proteasome component C5	90.09%	90.00%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	90.07%	89.33%
CHEMBL4072	P07858	Cathepsin B	89.62%	93.67%
CHEMBL5028	O14672	ADAM10	89.43%	97.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.33%	93.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	88.15%	98.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.01%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.00%	95.56%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	87.61%	96.67%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.52%	100.00%
CHEMBL2885	P07451	Carbonic anhydrase III	84.53%	87.45%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	84.52%	96.37%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.62%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.91%	100.00%
CHEMBL3308	P55212	Caspase-6	82.49%	97.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.13%	95.50%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	80.77%	92.80%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.75%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588760
• LOTUS: LTS0056531
• wikiData: Q105288365