Miraziridine A

Details

• Internal ID: 3104db66-43c3-405a-8d00-89add3cf8b86
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (2R,3R)-3-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-[[(E,3S)-1-carboxy-6-(diaminomethylideneamino)hex-1-en-3-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]aziridine-2-carboxylic acid
• InChI: InChI=1S/C30H52N8O9/c1-6-18(26(43)34-17(9-10-23(41)42)8-7-11-33-30(31)32)35-22(40)14-21(39)19(12-15(2)3)36-27(44)20(13-16(4)5)37-28(45)24-25(38-24)29(46)47/h9-10,15-21,24-25,38-39H,6-8,11-14H2,1-5H3,(H,34,43)(H,35,40)(H,36,44)(H,37,45)(H,41,42)(H,46,47)(H4,31,32,33)/b10-9+/t17-,18-,19-,20-,21-,24+,25+/m0/s1
• InChI Key: RCCNRKCJJRWUBV-KTIUQXCVSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₂N₈O₉
• Molecular Weight: 668.80 g/mol
• Exact Mass: 668.38572527 g/mol
• Topological Polar Surface Area (TPSA): 298.00 Ų
• XlogP: -3.00
• Atomic LogP (AlogP): -1.70
• H-Bond Acceptor: 9
• H-Bond Donor: 10
• Rotatable Bonds: 22

Synonyms

• CHEMBL139961
• BDBM50141613
• 3-{(R)-1-[(S,R)-1-((S)-2-{(S)-1-[1-((S)-2-Carboxy-vinyl)-4-guanidino-butylcarbamoyl]-propylcarbamoyl}-1-hydroxy-ethyl)-3-methyl-butylcarbamoyl]-3-methyl-butylcarbamoyl}-aziridine-2-carboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7929	79.29%
Caco-2	-	0.8654	86.54%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7640	76.40%
OATP2B1 inhibitior	-	0.5703	57.03%
OATP1B1 inhibitior	+	0.8635	86.35%
OATP1B3 inhibitior	+	0.9321	93.21%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7611	76.11%
P-glycoprotein inhibitior	+	0.6622	66.22%
P-glycoprotein substrate	+	0.8619	86.19%
CYP3A4 substrate	+	0.6833	68.33%
CYP2C9 substrate	-	0.6054	60.54%
CYP2D6 substrate	-	0.8450	84.50%
CYP3A4 inhibition	-	0.8537	85.37%
CYP2C9 inhibition	-	0.8395	83.95%
CYP2C19 inhibition	-	0.8081	80.81%
CYP2D6 inhibition	-	0.8911	89.11%
CYP1A2 inhibition	-	0.8335	83.35%
CYP2C8 inhibition	+	0.5192	51.92%
CYP inhibitory promiscuity	-	0.9828	98.28%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5960	59.60%
Eye corrosion	-	0.9821	98.21%
Eye irritation	-	0.9163	91.63%
Skin irritation	-	0.7674	76.74%
Skin corrosion	-	0.9227	92.27%
Ames mutagenesis	-	0.6178	61.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.6410	64.10%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.8392	83.92%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6425	64.25%
Acute Oral Toxicity (c)	III	0.5876	58.76%
Estrogen receptor binding	+	0.7733	77.33%
Androgen receptor binding	+	0.5805	58.05%
Thyroid receptor binding	+	0.5412	54.12%
Glucocorticoid receptor binding	+	0.6091	60.91%
Aromatase binding	+	0.6746	67.46%
PPAR gamma	+	0.6429	64.29%
Honey bee toxicity	-	0.7925	79.25%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.7147	71.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3837	P07711	Cathepsin L	99.84%	96.61%
CHEMBL2581	P07339	Cathepsin D	99.02%	98.95%
CHEMBL4072	P07858	Cathepsin B	98.97%	93.67%
CHEMBL2094135	Q96BI3	Gamma-secretase	98.29%	98.05%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.88%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	97.07%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.50%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.60%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.50%	91.11%
CHEMBL236	P41143	Delta opioid receptor	95.36%	99.35%
CHEMBL237	P41145	Kappa opioid receptor	94.35%	98.10%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	93.33%	97.23%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.63%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.59%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.53%	90.71%
CHEMBL206	P03372	Estrogen receptor alpha	91.95%	97.64%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.56%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.41%	96.00%
CHEMBL1255126	O15151	Protein Mdm4	89.67%	90.20%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	89.32%	83.10%
CHEMBL2514	O95665	Neurotensin receptor 2	89.19%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.35%	89.50%
CHEMBL255	P29275	Adenosine A2b receptor	87.02%	98.59%
CHEMBL256	P0DMS8	Adenosine A3 receptor	86.77%	95.93%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.69%	93.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	86.38%	98.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.30%	97.09%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	85.98%	96.67%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	85.69%	98.94%
CHEMBL4801	P29466	Caspase-1	85.68%	96.85%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.35%	95.89%
CHEMBL3776	Q14790	Caspase-8	85.10%	97.06%
CHEMBL226	P30542	Adenosine A1 receptor	84.50%	95.93%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.47%	95.50%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	84.21%	95.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.68%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	83.57%	91.19%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	83.01%	96.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.39%	97.29%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.30%	95.58%
CHEMBL222	P23975	Norepinephrine transporter	80.07%	96.06%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10770715
• LOTUS: LTS0029463
• wikiData: Q105233528