Rodaplutin

Details

• Internal ID: 73f980c1-da43-4ae5-a0d7-473bc08c140a
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 6-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3-[[3-[(2-amino-4-methylpentanoyl)amino]-5-[carbamimidoyl(methyl)amino]pentanoyl]amino]-3,6-dihydro-2H-pyran-2-carboxylic acid
• InChI: InChI=1S/C24H39N9O7/c1-12(2)8-15(25)21(36)29-14(6-7-32(3)23(27)28)9-17(35)30-16-4-5-18(40-19(16)22(37)38)33-10-13(11-34)20(26)31-24(33)39/h4-5,10,12,14-16,18-19,34H,6-9,11,25H2,1-3H3,(H3,27,28)(H,29,36)(H,30,35)(H,37,38)(H2,26,31,39)
• InChI Key: MGPVTRZZQCEQDF-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₉N₉O₇
• Molecular Weight: 565.60 g/mol
• Exact Mass: 565.29724462 g/mol
• Topological Polar Surface Area (TPSA): 263.00 Ų
• XlogP: -4.50
• Atomic LogP (AlogP): -2.20
• H-Bond Acceptor: 11
• H-Bond Donor: 8
• Rotatable Bonds: 13

Synonyms

• 108351-49-1
• Sch 36605
• 6-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3-[[3-[(2-amino-4-methylpentanoyl)amino]-5-[carbamimidoyl(methyl)amino]pentanoyl]amino]-3,6-dihydro-2H-pyran-2-carboxylic acid
• 5'-Hydroxymethylleucylblasticidin S
• Sch-36605
• DTXSID60910696
• AKOS040753806
• 113667-06-4
• beta-D-erythro-Hex-2-enopyranuronic acid, 1-(4-amino-5-(hydroxymethyl)-2-oxo-1(2H)-pyrimidinyl)-4-((5-((aminoiminomethyl)methylamino)-3-((2-amino-4-methyl-1-oxopentyl)amino)-1-oxopentyl)amino)-1,2,3,4-tetradeoxy-, (4(S(S)))-
• 1-[4-({3-[(2-Amino-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-5-(N-methylcarbamimidamido)pentylidene}amino)-2,3,4-trideoxyhex-2-enopyranuronosyl]-5-(hydroxymethyl)-4-imino-1,4-dihydropyrimidin-2-ol
• Hex-2-enopyranuronic acid, 1-(4-amino-5-(hydroxymethyl)-2-oxo-1(2H)-pyrimidinyl)-4-((5-((aminoiminomethyl)methylamino)-3-((2-amino-4-methyl-1-oxopentyl)amino)-1-oxopentyl)amino)-1,2,3,4-tetradeoxy-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8639	86.39%
Caco-2	-	0.8668	86.68%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Nucleus	0.3994	39.94%
OATP2B1 inhibitior	-	0.5714	57.14%
OATP1B1 inhibitior	+	0.8716	87.16%
OATP1B3 inhibitior	+	0.9358	93.58%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8061	80.61%
BSEP inhibitior	+	0.6688	66.88%
P-glycoprotein inhibitior	+	0.6818	68.18%
P-glycoprotein substrate	+	0.7773	77.73%
CYP3A4 substrate	+	0.7005	70.05%
CYP2C9 substrate	-	0.8084	80.84%
CYP2D6 substrate	-	0.8586	85.86%
CYP3A4 inhibition	-	0.9053	90.53%
CYP2C9 inhibition	-	0.8537	85.37%
CYP2C19 inhibition	-	0.8712	87.12%
CYP2D6 inhibition	-	0.8717	87.17%
CYP1A2 inhibition	-	0.7840	78.40%
CYP2C8 inhibition	-	0.6020	60.20%
CYP inhibitory promiscuity	-	0.9907	99.07%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.5908	59.08%
Eye corrosion	-	0.9815	98.15%
Eye irritation	-	0.9427	94.27%
Skin irritation	-	0.7593	75.93%
Skin corrosion	-	0.9206	92.06%
Ames mutagenesis	-	0.6170	61.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5856	58.56%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.6820	68.20%
skin sensitisation	-	0.8319	83.19%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.6770	67.70%
Acute Oral Toxicity (c)	III	0.5117	51.17%
Estrogen receptor binding	+	0.7525	75.25%
Androgen receptor binding	+	0.6985	69.85%
Thyroid receptor binding	+	0.5730	57.30%
Glucocorticoid receptor binding	+	0.6046	60.46%
Aromatase binding	+	0.6764	67.64%
PPAR gamma	+	0.7385	73.85%
Honey bee toxicity	-	0.7923	79.23%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.6567	65.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.13%	98.95%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	97.73%	93.10%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.28%	96.09%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	94.98%	92.29%
CHEMBL4040	P28482	MAP kinase ERK2	93.22%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.74%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	92.54%	94.73%
CHEMBL2094135	Q96BI3	Gamma-secretase	91.63%	98.05%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.01%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.79%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	90.07%	89.63%
CHEMBL2514	O95665	Neurotensin receptor 2	89.86%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.58%	90.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.97%	93.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.97%	93.00%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	86.63%	92.38%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.50%	96.90%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.35%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	85.33%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.53%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.01%	89.00%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	83.91%	96.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.53%	97.25%
CHEMBL3891	P07384	Calpain 1	83.23%	93.04%
CHEMBL1255126	O15151	Protein Mdm4	83.13%	90.20%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.57%	96.47%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	82.41%	88.42%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.96%	96.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.54%	98.33%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.90%	89.50%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.16%	85.11%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.02%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163787
• LOTUS: LTS0132711
• wikiData: Q82880653