Pacidamycin 6

Details

• Internal ID: a1bea08b-396c-4e4c-9903-fb8c23fd7d71
• 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-[(2-aminoacetyl)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/C40H48N10O12/c1-20(44-39(60)46-29(38(58)59)15-23-18-42-27-10-5-4-9-26(23)27)34(55)48-33(35(56)43-19-25-16-30(52)37(62-25)50-12-11-31(53)47-40(50)61)21(2)49(3)36(57)28(45-32(54)17-41)14-22-7-6-8-24(51)13-22/h4-13,18-21,28-30,33,37,42,51-52H,14-17,41H2,1-3H3,(H,43,56)(H,45,54)(H,48,55)(H,58,59)(H2,44,46,60)(H,47,53,61)/b25-19-/t20-,21-,28-,29-,30+,33-,37+/m0/s1
• InChI Key: SCRSEAIGJNBLQH-PAQIWTBGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₄₈N₁₀O₁₂
• Molecular Weight: 860.90 g/mol
• Exact Mass: 860.34531700 g/mol
• Topological Polar Surface Area (TPSA): 327.00 Ų
• XlogP: -3.40
• Atomic LogP (AlogP): -1.64
• H-Bond Acceptor: 13
• H-Bond Donor: 11
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7691	76.91%
Caco-2	-	0.8717	87.17%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4379	43.79%
OATP2B1 inhibitior	-	0.5777	57.77%
OATP1B1 inhibitior	+	0.8318	83.18%
OATP1B3 inhibitior	+	0.9330	93.30%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8726	87.26%
P-glycoprotein inhibitior	+	0.7500	75.00%
P-glycoprotein substrate	+	0.8470	84.70%
CYP3A4 substrate	+	0.7499	74.99%
CYP2C9 substrate	-	0.8017	80.17%
CYP2D6 substrate	-	0.8478	84.78%
CYP3A4 inhibition	-	0.6933	69.33%
CYP2C9 inhibition	-	0.7699	76.99%
CYP2C19 inhibition	-	0.8483	84.83%
CYP2D6 inhibition	-	0.8857	88.57%
CYP1A2 inhibition	-	0.8297	82.97%
CYP2C8 inhibition	+	0.7599	75.99%
CYP inhibitory promiscuity	-	0.9096	90.96%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.4820	48.20%
Eye corrosion	-	0.9853	98.53%
Eye irritation	-	0.9094	90.94%
Skin irritation	-	0.7832	78.32%
Skin corrosion	-	0.9323	93.23%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6721	67.21%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	-	0.5011	50.11%
skin sensitisation	-	0.8643	86.43%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.9098	90.98%
Acute Oral Toxicity (c)	III	0.5916	59.16%
Estrogen receptor binding	+	0.8056	80.56%
Androgen receptor binding	+	0.7409	74.09%
Thyroid receptor binding	+	0.6228	62.28%
Glucocorticoid receptor binding	+	0.6021	60.21%
Aromatase binding	+	0.6227	62.27%
PPAR gamma	+	0.7693	76.93%
Honey bee toxicity	-	0.6331	63.31%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.7482	74.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.76%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.20%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.12%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.85%	96.09%
CHEMBL236	P41143	Delta opioid receptor	98.56%	99.35%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.02%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.57%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.77%	89.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.33%	90.08%
CHEMBL3310	Q96DB2	Histone deacetylase 11	94.29%	88.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.84%	97.09%
CHEMBL2535	P11166	Glucose transporter	93.05%	98.75%
CHEMBL1914	P06276	Butyrylcholinesterase	92.89%	95.00%
CHEMBL1255126	O15151	Protein Mdm4	92.72%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.58%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	92.52%	95.93%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	92.42%	98.33%
CHEMBL340	P08684	Cytochrome P450 3A4	91.36%	91.19%
CHEMBL255	P29275	Adenosine A2b receptor	91.16%	98.59%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	91.07%	82.86%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.17%	97.14%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	87.37%	85.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.74%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.18%	94.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.42%	91.71%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	85.30%	97.64%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	85.23%	97.23%
CHEMBL5028	O14672	ADAM10	84.76%	97.50%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	84.51%	83.10%
CHEMBL3401	O75469	Pregnane X receptor	83.83%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.74%	99.23%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	83.42%	90.71%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.32%	94.62%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.09%	96.47%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.71%	95.83%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.02%	99.15%
CHEMBL230	P35354	Cyclooxygenase-2	81.33%	89.63%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.14%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.67%	97.50%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.39%	95.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.10%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720656
• LOTUS: LTS0026857
• wikiData: Q105250372