Pacifibactin-Gly

Details

• Internal ID: c3bbee5d-e2ae-47f2-8607-c3a2cb6e8caf
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (2S,3S)-4-[[(2R)-1-[[(2R,3R)-1-[[(2S)-1-[[(2S)-5-[acetyl(hydroxy)amino]-1-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-3-hydroxy-1-oxopropan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-[(4-amino-3-hydroxybutanoyl)amino]-2-hydroxy-4-oxobutanoic acid
• SMILES (Canonical): CC(=O)N(CCCC(C(=O)NC1CCCN(C1=O)O)NC(=O)C(CO)NC(=O)C(C(C(=O)O)O)NC(=O)C(CCCCN=C(N)N)NC(=O)C(C(C(=O)O)O)NC(=O)CC(CN)O)O
• SMILES (Isomeric): CC(=O)N(CCC[C@@H](C(=O)N[C@@H]1CCCN(C1=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C(=O)O)O)NC(=O)[C@@H](CCCCN=C(N)N)NC(=O)[C@H]([C@@H](C(=O)O)O)NC(=O)CC(CN)O)O
• InChI: InChI=1S/C34H58N12O18/c1-15(48)45(63)10-4-7-18(26(53)41-19-8-5-11-46(64)31(19)58)39-28(55)20(14-47)42-30(57)23(25(52)33(61)62)44-27(54)17(6-2-3-9-38-34(36)37)40-29(56)22(24(51)32(59)60)43-21(50)12-16(49)13-35/h16-20,22-25,47,49,51-52,63-64H,2-14,35H2,1H3,(H,39,55)(H,40,56)(H,41,53)(H,42,57)(H,43,50)(H,44,54)(H,59,60)(H,61,62)(H4,36,37,38)/t16?,17-,18+,19-,20+,22+,23-,24+,25-/m1/s1
• InChI Key: HTCGVACUWJSVRF-RIYLTTBJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₈N₁₂O₁₈
• Molecular Weight: 922.90 g/mol
• Exact Mass: 922.39920305 g/mol
• Topological Polar Surface Area (TPSA): 502.00 Ų
• XlogP: -11.40
• Atomic LogP (AlogP): -9.04
• H-Bond Acceptor: 18
• H-Bond Donor: 17
• Rotatable Bonds: 28

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7684	76.84%
Caco-2	-	0.8621	86.21%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6475	64.75%
OATP2B1 inhibitior	-	0.8611	86.11%
OATP1B1 inhibitior	+	0.8681	86.81%
OATP1B3 inhibitior	+	0.9380	93.80%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.6364	63.64%
P-glycoprotein inhibitior	+	0.7361	73.61%
P-glycoprotein substrate	+	0.8160	81.60%
CYP3A4 substrate	+	0.7102	71.02%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8089	80.89%
CYP3A4 inhibition	-	0.9593	95.93%
CYP2C9 inhibition	-	0.8352	83.52%
CYP2C19 inhibition	-	0.8208	82.08%
CYP2D6 inhibition	-	0.8923	89.23%
CYP1A2 inhibition	-	0.8384	83.84%
CYP2C8 inhibition	+	0.4915	49.15%
CYP inhibitory promiscuity	-	0.9909	99.09%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.5006	50.06%
Eye corrosion	-	0.9811	98.11%
Eye irritation	-	0.8972	89.72%
Skin irritation	-	0.7492	74.92%
Skin corrosion	-	0.9189	91.89%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4600	46.00%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	-	0.5497	54.97%
skin sensitisation	-	0.8242	82.42%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.7113	71.13%
Acute Oral Toxicity (c)	III	0.5580	55.80%
Estrogen receptor binding	+	0.7723	77.23%
Androgen receptor binding	+	0.6553	65.53%
Thyroid receptor binding	+	0.5306	53.06%
Glucocorticoid receptor binding	-	0.4877	48.77%
Aromatase binding	+	0.6441	64.41%
PPAR gamma	+	0.6931	69.31%
Honey bee toxicity	-	0.7988	79.88%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.7307	73.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.59%	98.95%
CHEMBL204	P00734	Thrombin	99.17%	96.01%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.05%	96.09%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	96.87%	98.33%
CHEMBL4588	P22894	Matrix metalloproteinase 8	96.52%	94.66%
CHEMBL3837	P07711	Cathepsin L	95.52%	96.61%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	95.23%	93.00%
CHEMBL2514	O95665	Neurotensin receptor 2	94.62%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.83%	99.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	93.20%	93.10%
CHEMBL2094135	Q96BI3	Gamma-secretase	92.98%	98.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.69%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.38%	93.56%
CHEMBL237	P41145	Kappa opioid receptor	91.85%	98.10%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.80%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.58%	97.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.20%	90.08%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	89.71%	95.00%
CHEMBL259	P32245	Melanocortin receptor 4	89.48%	95.38%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.85%	95.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.82%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	86.91%	91.19%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.87%	96.90%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.59%	96.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.59%	95.89%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	86.33%	96.11%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.09%	96.47%
CHEMBL5028	O14672	ADAM10	84.65%	97.50%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	83.76%	96.03%
CHEMBL3776	Q14790	Caspase-8	83.16%	97.06%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.88%	100.00%
CHEMBL274	P51681	C-C chemokine receptor type 5	82.51%	98.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.11%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.02%	95.89%
CHEMBL3384	Q16512	Protein kinase N1	81.63%	80.71%
CHEMBL1873	P00750	Tissue-type plasminogen activator	81.61%	93.33%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.21%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.83%	96.00%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	80.72%	82.86%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720826
• LOTUS: LTS0273889
• wikiData: Q105033367