3,6-diamino-N-[(3R,6Z)-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]-4-hydroxyhexanamide

Details

• Internal ID: fd683fb7-14e2-4845-b031-3b511caea0ef
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 3,6-diamino-N-[(3R,6Z)-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]-4-hydroxyhexanamide
• SMILES (Canonical): C1CN=C(NC1C2C(=O)NCC(C(=O)NC(C(=O)NC(C(=O)NC(=CNC(=O)N)C(=O)N2)CO)CO)NC(=O)CC(C(CCN)O)N)N
• SMILES (Isomeric): C1CN=C(NC1[C@@H]2C(=O)NCC(C(=O)NC(C(=O)NC(C(=O)N/C(=C\NC(=O)N)/C(=O)N2)CO)CO)NC(=O)CC(C(CCN)O)N)N
• InChI: InChI=1S/C25H43N13O10/c26-3-1-16(41)10(27)5-17(42)33-12-6-31-23(47)18(11-2-4-30-24(28)37-11)38-20(44)13(7-32-25(29)48)34-21(45)14(8-39)36-22(46)15(9-40)35-19(12)43/h7,10-12,14-16,18,39-41H,1-6,8-9,26-27H2,(H,31,47)(H,33,42)(H,34,45)(H,35,43)(H,36,46)(H,38,44)(H3,28,30,37)(H3,29,32,48)/b13-7-/t10?,11?,12?,14?,15?,16?,18-/m1/s1
• InChI Key: HPWIIERXAFODPP-HJSHBDTPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₃N₁₃O₁₀
• Molecular Weight: 685.70 g/mol
• Exact Mass: 685.32558462 g/mol
• Topological Polar Surface Area (TPSA): 393.00 Ų
• XlogP: -7.40
• Atomic LogP (AlogP): -9.23
• H-Bond Acceptor: 15
• H-Bond Donor: 15
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7173	71.73%
Caco-2	-	0.8891	88.91%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7635	76.35%
OATP2B1 inhibitior	-	0.7191	71.91%
OATP1B1 inhibitior	+	0.8936	89.36%
OATP1B3 inhibitior	+	0.9415	94.15%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6561	65.61%
BSEP inhibitior	-	0.7255	72.55%
P-glycoprotein inhibitior	+	0.6834	68.34%
P-glycoprotein substrate	+	0.8171	81.71%
CYP3A4 substrate	+	0.6719	67.19%
CYP2C9 substrate	-	0.8024	80.24%
CYP2D6 substrate	-	0.8237	82.37%
CYP3A4 inhibition	-	0.9670	96.70%
CYP2C9 inhibition	-	0.9031	90.31%
CYP2C19 inhibition	-	0.8935	89.35%
CYP2D6 inhibition	-	0.9235	92.35%
CYP1A2 inhibition	-	0.8937	89.37%
CYP2C8 inhibition	+	0.5889	58.89%
CYP inhibitory promiscuity	-	0.9942	99.42%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6341	63.41%
Eye corrosion	-	0.9819	98.19%
Eye irritation	-	0.9091	90.91%
Skin irritation	-	0.7405	74.05%
Skin corrosion	-	0.9220	92.20%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4789	47.89%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	-	0.6728	67.28%
skin sensitisation	-	0.8266	82.66%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.7479	74.79%
Acute Oral Toxicity (c)	III	0.5907	59.07%
Estrogen receptor binding	+	0.6138	61.38%
Androgen receptor binding	-	0.5615	56.15%
Thyroid receptor binding	+	0.5368	53.68%
Glucocorticoid receptor binding	-	0.4923	49.23%
Aromatase binding	+	0.6550	65.50%
PPAR gamma	+	0.6642	66.42%
Honey bee toxicity	-	0.7716	77.16%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.8996	89.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.26%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.99%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.93%	91.11%
CHEMBL2094135	Q96BI3	Gamma-secretase	97.36%	98.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.21%	97.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	95.82%	89.34%
CHEMBL226	P30542	Adenosine A1 receptor	95.42%	95.93%
CHEMBL204	P00734	Thrombin	93.88%	96.01%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	92.87%	88.42%
CHEMBL4588	P22894	Matrix metalloproteinase 8	92.42%	94.66%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.74%	90.08%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	90.64%	95.20%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	90.64%	95.71%
CHEMBL236	P41143	Delta opioid receptor	90.42%	99.35%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	87.64%	92.88%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	87.45%	91.03%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	86.60%	96.11%
CHEMBL3310	Q96DB2	Histone deacetylase 11	85.85%	88.56%
CHEMBL3384	Q16512	Protein kinase N1	85.65%	80.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.50%	97.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.99%	95.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.33%	82.69%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.06%	96.90%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.59%	99.17%
CHEMBL1075317	P61964	WD repeat-containing protein 5	83.59%	96.33%
CHEMBL4040	P28482	MAP kinase ERK2	82.95%	83.82%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	82.45%	82.86%
CHEMBL2581	P07339	Cathepsin D	82.17%	98.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.57%	100.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.31%	89.67%
CHEMBL332	P03956	Matrix metalloproteinase-1	80.71%	94.50%
CHEMBL4581	P52732	Kinesin-like protein 1	80.27%	93.18%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 3032903
• LOTUS: LTS0224011
• wikiData: Q105109941