Muraminomicin Z2

Details

• Internal ID: bbb9d3a5-4d8a-4c0d-9fa5-d441a44ffd19
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 2-[[(2S,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid
• SMILES (Canonical): CN1CC=C(N(C(=O)C1C(C2C(CC(O2)N3C=CC(=O)NC3=O)O)OC4CC(C(O4)CN)O)C)C(=O)O
• SMILES (Isomeric): CN1CC=C(N(C(=O)C1C([C@@H]2[C@H](C[C@@H](O2)N3C=CC(=O)NC3=O)O)O[C@H]4C[C@@H]([C@H](O4)CN)O)C)C(=O)O
• InChI: InChI=1S/C22H31N5O10/c1-25-5-3-10(21(32)33)26(2)20(31)17(25)19(37-16-8-11(28)13(9-23)35-16)18-12(29)7-15(36-18)27-6-4-14(30)24-22(27)34/h3-4,6,11-13,15-19,28-29H,5,7-9,23H2,1-2H3,(H,32,33)(H,24,30,34)/t11-,12-,13+,15+,16-,17?,18-,19?/m0/s1
• InChI Key: KHAQYZWENFAJLP-MKZGKKIISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₁N₅O₁₀
• Molecular Weight: 525.50 g/mol
• Exact Mass: 525.20709220 g/mol
• Topological Polar Surface Area (TPSA): 204.00 Ų
• XlogP: -5.00
• Atomic LogP (AlogP): -3.25
• H-Bond Acceptor: 12
• H-Bond Donor: 5
• Rotatable Bonds: 7

Synonyms

• 2-[[(2S,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid
• 2-((((2S,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl)oxy)((2S,3S,5R)-3-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl)methyl)-1,4-dimethyl-3-oxo-2,3,4,7-tetrahydro-1H-1,4-diazepine-5-carboxylate
• 2-(((2S,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl)oxy-((2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl)methyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid
• 2-({[(2S,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy}[(2S,3S,5R)-3-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methyl)-1,4-dimethyl-3-oxo-2,3,4,7-tetrahydro-1H-1,4-diazepine-5-carboxylate
• RefChem:160084
• SCHEMBL29711512
• CHEBI:222617

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7542	75.42%
Caco-2	-	0.8123	81.23%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Lysosomes	0.3531	35.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9008	90.08%
OATP1B3 inhibitior	+	0.9340	93.40%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.4947	49.47%
P-glycoprotein inhibitior	+	0.6229	62.29%
P-glycoprotein substrate	+	0.5898	58.98%
CYP3A4 substrate	+	0.6658	66.58%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	-	0.8486	84.86%
CYP3A4 inhibition	-	0.8635	86.35%
CYP2C9 inhibition	-	0.8295	82.95%
CYP2C19 inhibition	-	0.8520	85.20%
CYP2D6 inhibition	-	0.8695	86.95%
CYP1A2 inhibition	-	0.8518	85.18%
CYP2C8 inhibition	-	0.6162	61.62%
CYP inhibitory promiscuity	-	0.8735	87.35%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5336	53.36%
Eye corrosion	-	0.9837	98.37%
Eye irritation	-	0.9546	95.46%
Skin irritation	-	0.7777	77.77%
Skin corrosion	-	0.9297	92.97%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4717	47.17%
Micronuclear	+	0.9400	94.00%
Hepatotoxicity	+	0.7769	77.69%
skin sensitisation	-	0.8627	86.27%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.6958	69.58%
Acute Oral Toxicity (c)	III	0.5738	57.38%
Estrogen receptor binding	+	0.8018	80.18%
Androgen receptor binding	+	0.7393	73.93%
Thyroid receptor binding	+	0.5822	58.22%
Glucocorticoid receptor binding	+	0.6825	68.25%
Aromatase binding	+	0.6046	60.46%
PPAR gamma	+	0.6459	64.59%
Honey bee toxicity	-	0.8051	80.51%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.6475	64.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.63%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	99.39%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.67%	94.45%
CHEMBL2581	P07339	Cathepsin D	97.33%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	93.72%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.69%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.33%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.93%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.83%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.77%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.00%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	83.24%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.77%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.20%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720724
• LOTUS: LTS0241740
• wikiData: Q105141075