Pacidamycin 5T

Details

• Internal ID: af3325af-52c5-4c1a-97a5-ce85384bb5e1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: 2-[[1-[[3-[[2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
• SMILES (Canonical): CC(C(C(=O)NC=C1CC(C(O1)N2C=CC(=O)NC2=O)O)NC(=O)C(C)NC(=O)NC(CC3=CC(=CC=C3)O)C(=O)O)N(C)C(=O)C(CC4=CC(=CC=C4)O)N
• SMILES (Isomeric): CC(C(C(=O)N/C=C\1/CC(C(O1)N2C=CC(=O)NC2=O)O)NC(=O)C(C)NC(=O)NC(CC3=CC(=CC=C3)O)C(=O)O)N(C)C(=O)C(CC4=CC(=CC=C4)O)N
• InChI: InChI=1S/C36H44N8O12/c1-18(39-35(54)40-26(34(52)53)15-21-7-5-9-23(46)13-21)30(49)42-29(19(2)43(3)32(51)25(37)14-20-6-4-8-22(45)12-20)31(50)38-17-24-16-27(47)33(56-24)44-11-10-28(48)41-36(44)55/h4-13,17-19,25-27,29,33,45-47H,14-16,37H2,1-3H3,(H,38,50)(H,42,49)(H,52,53)(H2,39,40,54)(H,41,48,55)/b24-17-
• InChI Key: IITFQSGNPIUSKU-ULJHMMPZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₄N₈O₁₂
• Molecular Weight: 780.80 g/mol
• Exact Mass: 780.30786887 g/mol
• Topological Polar Surface Area (TPSA): 302.00 Ų
• XlogP: -3.20
• Atomic LogP (AlogP): -1.53
• H-Bond Acceptor: 13
• H-Bond Donor: 10
• Rotatable Bonds: 15

Synonyms

• 2-[[1-[[3-[[2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
• 2-(((1-((2-(2-amino-3-(3-hydroxyphenyl)-N-methylpropanamido)-1-((((2Z)-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-ylidene)methyl)-C-hydroxycarbonimidoyl)propyl)-C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl)amino)-3-(3-hydroxyphenyl)propanoate
• 2-((1-((3-((2-amino-3-(3-hydroxyphenyl)propanoyl)-methylamino)-1-(((Z)-(5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene)methyl)amino)-1-oxobutan-2-yl)amino)-1-oxopropan-2-yl)carbamoylamino)-3-(3-hydroxyphenyl)propanoic acid
• 2-({[1-({2-[2-amino-3-(3-hydroxyphenyl)-N-methylpropanamido]-1-({[(2Z)-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-ylidene]methyl}-C-hydroxycarbonimidoyl)propyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}amino)-3-(3-hydroxyphenyl)propanoate
• RefChem:169465
• 328110-92-5
• SCHEMBL29885345
• CHEBI:206276

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4602	46.02%
Caco-2	-	0.8736	87.36%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4636	46.36%
OATP2B1 inhibitior	-	0.5720	57.20%
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	+	0.7995	79.95%
P-glycoprotein inhibitior	+	0.7440	74.40%
P-glycoprotein substrate	+	0.8356	83.56%
CYP3A4 substrate	+	0.7122	71.22%
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	+	0.6363	63.63%
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	-	0.9158	91.58%
Skin irritation	-	0.7881	78.81%
Skin corrosion	-	0.9331	93.31%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4120	41.20%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	+	0.6365	63.65%
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	-	0.8386	83.86%
Acute Oral Toxicity (c)	III	0.6352	63.52%
Estrogen receptor binding	+	0.8145	81.45%
Androgen receptor binding	+	0.7654	76.54%
Thyroid receptor binding	+	0.5928	59.28%
Glucocorticoid receptor binding	+	0.6232	62.32%
Aromatase binding	+	0.5945	59.45%
PPAR gamma	+	0.7585	75.85%
Honey bee toxicity	-	0.6944	69.44%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
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
CHEMBL236	P41143	Delta opioid receptor	99.86%	99.35%
CHEMBL2581	P07339	Cathepsin D	99.85%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.58%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.29%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	96.45%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.07%	95.56%
CHEMBL3837	P07711	Cathepsin L	94.99%	96.61%
CHEMBL233	P35372	Mu opioid receptor	94.80%	97.93%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.61%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.04%	99.17%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.30%	93.40%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.62%	97.14%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	90.60%	85.11%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.43%	90.08%
CHEMBL340	P08684	Cytochrome P450 3A4	90.17%	91.19%
CHEMBL4072	P07858	Cathepsin B	89.36%	93.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.76%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.46%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.35%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	88.25%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	86.71%	90.17%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	86.56%	92.29%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	86.56%	98.33%
CHEMBL255	P29275	Adenosine A2b receptor	86.53%	98.59%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.39%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.24%	91.11%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.09%	95.00%
CHEMBL5028	O14672	ADAM10	84.72%	97.50%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	84.39%	82.86%
CHEMBL2514	O95665	Neurotensin receptor 2	84.19%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.51%	85.14%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.16%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.55%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.27%	95.89%
CHEMBL3310	Q96DB2	Histone deacetylase 11	82.00%	88.56%
CHEMBL1255126	O15151	Protein Mdm4	81.78%	90.20%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.94%	100.00%
CHEMBL2535	P11166	Glucose transporter	80.49%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9897097
• LOTUS: LTS0089418
• wikiData: Q77479536