Mabuniamide

Details

• Internal ID: 50d7a92e-c226-4e58-95e3-3b5098dd04b5
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: methyl (2S)-1-[(2R)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[butanoyl(methyl)amino]propanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
• InChI: InChI=1S/C58H87N9O11/c1-14-23-47(68)62(9)39(8)54(73)66-30-21-28-43(66)56(75)64(11)45(33-40-24-17-15-18-25-40)51(70)60-42(32-36(2)3)55(74)65(12)50(38(6)7)53(72)61-49(37(4)5)52(71)59-35-48(69)63(10)46(34-41-26-19-16-20-27-41)57(76)67-31-22-29-44(67)58(77)78-13/h15-20,24-27,36-39,42-46,49-50H,14,21-23,28-35H2,1-13H3,(H,59,71)(H,60,70)(H,61,72)/t39-,42-,43-,44-,45-,46+,49-,50+/m0/s1
• InChI Key: BUBPCYJNLILLLQ-KZHFVTEZSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₈₇N₉O₁₁
• Molecular Weight: 1086.40 g/mol
• Exact Mass: 1085.65250463 g/mol
• Topological Polar Surface Area (TPSA): 235.00 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 3.20
• H-Bond Acceptor: 11
• H-Bond Donor: 3
• Rotatable Bonds: 26

Synonyms

• CHEMBL4438337

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8531	85.31%
Caco-2	-	0.8639	86.39%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5058	50.58%
OATP2B1 inhibitior	-	0.8561	85.61%
OATP1B1 inhibitior	+	0.8375	83.75%
OATP1B3 inhibitior	+	0.9254	92.54%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9824	98.24%
P-glycoprotein inhibitior	+	0.7482	74.82%
P-glycoprotein substrate	+	0.8470	84.70%
CYP3A4 substrate	+	0.7354	73.54%
CYP2C9 substrate	-	0.6075	60.75%
CYP2D6 substrate	-	0.8403	84.03%
CYP3A4 inhibition	+	0.8149	81.49%
CYP2C9 inhibition	-	0.5508	55.08%
CYP2C19 inhibition	+	0.5524	55.24%
CYP2D6 inhibition	-	0.8700	87.00%
CYP1A2 inhibition	-	0.9003	90.03%
CYP2C8 inhibition	+	0.6334	63.34%
CYP inhibitory promiscuity	-	0.7465	74.65%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6507	65.07%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.8989	89.89%
Skin irritation	-	0.8204	82.04%
Skin corrosion	-	0.9406	94.06%
Ames mutagenesis	-	0.6970	69.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7364	73.64%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.6784	67.84%
skin sensitisation	-	0.9154	91.54%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.7348	73.48%
Acute Oral Toxicity (c)	III	0.6813	68.13%
Estrogen receptor binding	+	0.7697	76.97%
Androgen receptor binding	+	0.7529	75.29%
Thyroid receptor binding	+	0.6303	63.03%
Glucocorticoid receptor binding	+	0.7328	73.28%
Aromatase binding	+	0.6709	67.09%
PPAR gamma	+	0.8073	80.73%
Honey bee toxicity	-	0.6877	68.77%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9800	98.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.96%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	99.82%	90.17%
CHEMBL3837	P07711	Cathepsin L	98.87%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.75%	96.09%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.39%	98.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	94.47%	97.14%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.28%	97.64%
CHEMBL3492	P49721	Proteasome Macropain subunit	94.21%	90.24%
CHEMBL4208	P20618	Proteasome component C5	93.77%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.93%	95.56%
CHEMBL4072	P07858	Cathepsin B	92.73%	93.67%
CHEMBL340	P08684	Cytochrome P450 3A4	90.12%	91.19%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.11%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.84%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.60%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.72%	100.00%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	88.55%	98.24%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.13%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.89%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.68%	96.00%
CHEMBL2514	O95665	Neurotensin receptor 2	87.54%	100.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.35%	100.00%
CHEMBL4393	P39900	Matrix metalloproteinase 12	86.38%	92.22%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.49%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.66%	95.89%
CHEMBL237	P41145	Kappa opioid receptor	84.50%	98.10%
CHEMBL5028	O14672	ADAM10	84.19%	97.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.08%	93.03%
CHEMBL332	P03956	Matrix metalloproteinase-1	84.01%	94.50%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.44%	82.38%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	83.43%	96.37%
CHEMBL4588	P22894	Matrix metalloproteinase 8	82.94%	94.66%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	82.03%	91.65%
CHEMBL6007	O75762	Transient receptor potential cation channel subfamily A member 1	81.52%	92.17%
CHEMBL3202	P48147	Prolyl endopeptidase	81.14%	90.65%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.02%	90.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145721243
• LOTUS: LTS0276213
• wikiData: Q104946003