Pacidamycin 5

Details

• Internal ID: ef8b5a67-9859-49cb-bfb2-359e64ff8eb4
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: (2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-phenylpropanoic acid
• InChI: InChI=1S/C36H44N8O11/c1-19(39-35(53)40-26(34(51)52)16-21-8-5-4-6-9-21)30(48)42-29(20(2)43(3)32(50)25(37)15-22-10-7-11-23(45)14-22)31(49)38-18-24-17-27(46)33(55-24)44-13-12-28(47)41-36(44)54/h4-14,18-20,25-27,29,33,45-46H,15-17,37H2,1-3H3,(H,38,49)(H,42,48)(H,51,52)(H2,39,40,53)(H,41,47,54)/b24-18-/t19-,20-,25-,26-,27+,29-,33+/m0/s1
• InChI Key: HLICYXJNAMINIS-XRMWKQQBSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₄N₈O₁₁
• Molecular Weight: 764.80 g/mol
• Exact Mass: 764.31295425 g/mol
• Topological Polar Surface Area (TPSA): 282.00 Ų
• XlogP: -2.90
• Atomic LogP (AlogP): -1.24
• H-Bond Acceptor: 12
• H-Bond Donor: 9
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4602	46.02%
Caco-2	-	0.8735	87.35%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4636	46.36%
OATP2B1 inhibitior	-	0.5702	57.02%
OATP1B1 inhibitior	+	0.8375	83.75%
OATP1B3 inhibitior	+	0.9333	93.33%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9317	93.17%
BSEP inhibitior	+	0.6377	63.77%
P-glycoprotein inhibitior	+	0.7532	75.32%
P-glycoprotein substrate	+	0.8376	83.76%
CYP3A4 substrate	+	0.7189	71.89%
CYP2C9 substrate	-	0.7931	79.31%
CYP2D6 substrate	-	0.8524	85.24%
CYP3A4 inhibition	-	0.5927	59.27%
CYP2C9 inhibition	-	0.8047	80.47%
CYP2C19 inhibition	-	0.8247	82.47%
CYP2D6 inhibition	-	0.8781	87.81%
CYP1A2 inhibition	-	0.8511	85.11%
CYP2C8 inhibition	+	0.6585	65.85%
CYP inhibitory promiscuity	-	0.9134	91.34%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.4599	45.99%
Eye corrosion	-	0.9854	98.54%
Eye irritation	-	0.9191	91.91%
Skin irritation	-	0.7881	78.81%
Skin corrosion	-	0.9331	93.31%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4026	40.26%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	+	0.6490	64.90%
skin sensitisation	-	0.8648	86.48%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.8311	83.11%
Acute Oral Toxicity (c)	III	0.6352	63.52%
Estrogen receptor binding	+	0.8131	81.31%
Androgen receptor binding	+	0.7634	76.34%
Thyroid receptor binding	+	0.6095	60.95%
Glucocorticoid receptor binding	+	0.6635	66.35%
Aromatase binding	+	0.5892	58.92%
PPAR gamma	+	0.7656	76.56%
Honey bee toxicity	-	0.6882	68.82%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.7225	72.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.89%	98.95%
CHEMBL236	P41143	Delta opioid receptor	99.81%	99.35%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.08%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.07%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	96.27%	95.93%
CHEMBL3837	P07711	Cathepsin L	96.03%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.80%	95.56%
CHEMBL233	P35372	Mu opioid receptor	92.51%	97.93%
CHEMBL221	P23219	Cyclooxygenase-1	92.10%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.97%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.94%	99.17%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	91.31%	85.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.18%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	90.80%	91.19%
CHEMBL4072	P07858	Cathepsin B	90.24%	93.67%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.28%	90.08%
CHEMBL1255126	O15151	Protein Mdm4	89.01%	90.20%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.94%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.93%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.21%	89.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	87.94%	92.29%
CHEMBL3401	O75469	Pregnane X receptor	87.65%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.72%	90.71%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	86.32%	98.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.67%	95.89%
CHEMBL5028	O14672	ADAM10	85.39%	97.50%
CHEMBL255	P29275	Adenosine A2b receptor	85.20%	98.59%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.62%	97.09%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	84.23%	95.00%
CHEMBL2514	O95665	Neurotensin receptor 2	83.12%	100.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.90%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.54%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.33%	95.89%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.01%	91.71%
CHEMBL2535	P11166	Glucose transporter	81.86%	98.75%
CHEMBL3310	Q96DB2	Histone deacetylase 11	81.82%	88.56%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	81.65%	82.86%
CHEMBL2327	P21452	Neurokinin 2 receptor	81.49%	98.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.40%	93.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.37%	95.83%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.03%	100.00%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	80.82%	88.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102042894
• LOTUS: LTS0147664
• wikiData: Q105030162