Pacidamycin 1

Details

• Internal ID: e39d5898-8e72-4743-b8ae-89cf4922c1dc
• 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-[[(2S)-2-aminopropanoyl]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-(1H-indol-3-yl)propanoic acid
• InChI: InChI=1S/C41H50N10O12/c1-20(42)34(55)46-29(15-23-8-7-9-25(52)14-23)37(58)50(4)22(3)33(36(57)44-19-26-17-31(53)38(63-26)51-13-12-32(54)48-41(51)62)49-35(56)21(2)45-40(61)47-30(39(59)60)16-24-18-43-28-11-6-5-10-27(24)28/h5-14,18-22,29-31,33,38,43,52-53H,15-17,42H2,1-4H3,(H,44,57)(H,46,55)(H,49,56)(H,59,60)(H2,45,47,61)(H,48,54,62)/b26-19-/t20-,21-,22-,29-,30-,31+,33-,38+/m0/s1
• InChI Key: PCVKUJRMSUSDPH-DLJJVGNLSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₅₀N₁₀O₁₂
• Molecular Weight: 874.90 g/mol
• Exact Mass: 874.36096707 g/mol
• Topological Polar Surface Area (TPSA): 327.00 Ų
• XlogP: -3.00
• Atomic LogP (AlogP): -1.25
• H-Bond Acceptor: 13
• H-Bond Donor: 11
• Rotatable Bonds: 17

Synonyms

• AKOS040749111

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7376	73.76%
Caco-2	-	0.8709	87.09%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4096	40.96%
OATP2B1 inhibitior	-	0.5760	57.60%
OATP1B1 inhibitior	+	0.8264	82.64%
OATP1B3 inhibitior	+	0.9338	93.38%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9179	91.79%
BSEP inhibitior	+	0.8075	80.75%
P-glycoprotein inhibitior	+	0.7473	74.73%
P-glycoprotein substrate	+	0.8396	83.96%
CYP3A4 substrate	+	0.7463	74.63%
CYP2C9 substrate	-	0.8017	80.17%
CYP2D6 substrate	-	0.8478	84.78%
CYP3A4 inhibition	-	0.6645	66.45%
CYP2C9 inhibition	-	0.7916	79.16%
CYP2C19 inhibition	-	0.8193	81.93%
CYP2D6 inhibition	-	0.8748	87.48%
CYP1A2 inhibition	-	0.8145	81.45%
CYP2C8 inhibition	+	0.7522	75.22%
CYP inhibitory promiscuity	-	0.9119	91.19%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.4544	45.44%
Eye corrosion	-	0.9856	98.56%
Eye irritation	-	0.9071	90.71%
Skin irritation	-	0.7892	78.92%
Skin corrosion	-	0.9329	93.29%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6692	66.92%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.8690	86.90%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.8797	87.97%
Acute Oral Toxicity (c)	III	0.6135	61.35%
Estrogen receptor binding	+	0.8045	80.45%
Androgen receptor binding	+	0.7448	74.48%
Thyroid receptor binding	+	0.6278	62.78%
Glucocorticoid receptor binding	+	0.6255	62.55%
Aromatase binding	+	0.6081	60.81%
PPAR gamma	+	0.7709	77.09%
Honey bee toxicity	-	0.6422	64.22%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.7549	75.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.82%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.15%	96.09%
CHEMBL3837	P07711	Cathepsin L	99.14%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.11%	94.45%
CHEMBL236	P41143	Delta opioid receptor	99.10%	99.35%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.20%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.60%	91.11%
CHEMBL3310	Q96DB2	Histone deacetylase 11	95.86%	88.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.38%	90.08%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.90%	89.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	92.31%	98.33%
CHEMBL1255126	O15151	Protein Mdm4	92.10%	90.20%
CHEMBL2535	P11166	Glucose transporter	91.50%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.29%	99.17%
CHEMBL4072	P07858	Cathepsin B	89.89%	93.67%
CHEMBL340	P08684	Cytochrome P450 3A4	89.85%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.85%	97.14%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	89.60%	83.10%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.51%	95.89%
CHEMBL255	P29275	Adenosine A2b receptor	89.32%	98.59%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.31%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	89.29%	95.93%
CHEMBL1914	P06276	Butyrylcholinesterase	89.01%	95.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	88.98%	97.64%
CHEMBL5028	O14672	ADAM10	87.11%	97.50%
CHEMBL3401	O75469	Pregnane X receptor	85.40%	94.73%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.93%	95.83%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.49%	91.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.38%	94.00%
CHEMBL233	P35372	Mu opioid receptor	84.36%	97.93%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.25%	85.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.13%	99.23%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	84.09%	95.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.92%	99.15%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	83.81%	82.86%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	83.24%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.60%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	81.49%	90.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.86%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.42%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101088340
• LOTUS: LTS0259763
• wikiData: Q105206065