N-[3-[(2S,14S,17S)-17-[3-[acetyl(hydroxy)amino]propyl]-14-[3-[formyl(hydroxy)amino]propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-hydroxyacetamide

Details

• Internal ID: b7707770-4012-4b3b-8b4a-bbd87ce9e106
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: N-[3-[(2S,14S,17S)-17-[3-[acetyl(hydroxy)amino]propyl]-14-[3-[formyl(hydroxy)amino]propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-hydroxyacetamide
• SMILES (Canonical): CC(=O)N(CCCC1C(=O)NCC(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)N1)CCCN(C(=O)C)O)CCCN(C=O)O)O
• SMILES (Isomeric): CC(=O)N(CCC[C@H]1C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN(C(=O)C)O)CCCN(C=O)O)O
• InChI: InChI=1S/C26H43N9O12/c1-16(37)34(46)10-4-7-18-24(42)29-13-22(40)27-12-21(39)28-14-23(41)30-19(6-3-9-33(45)15-36)25(43)32-20(26(44)31-18)8-5-11-35(47)17(2)38/h15,18-20,45-47H,3-14H2,1-2H3,(H,27,40)(H,28,39)(H,29,42)(H,30,41)(H,31,44)(H,32,43)/t18-,19-,20-/m0/s1
• InChI Key: ZZDYFKJSJLUQON-UFYCRDLUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₃N₉O₁₂
• Molecular Weight: 673.70 g/mol
• Exact Mass: 673.30311784 g/mol
• Topological Polar Surface Area (TPSA): 296.00 Ų
• XlogP: -4.60
• Atomic LogP (AlogP): -4.53
• H-Bond Acceptor: 12
• H-Bond Donor: 9
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6408	64.08%
Caco-2	-	0.8719	87.19%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7189	71.89%
OATP2B1 inhibitior	-	0.5768	57.68%
OATP1B1 inhibitior	+	0.8731	87.31%
OATP1B3 inhibitior	+	0.9352	93.52%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8537	85.37%
BSEP inhibitior	+	0.5537	55.37%
P-glycoprotein inhibitior	+	0.7179	71.79%
P-glycoprotein substrate	+	0.7005	70.05%
CYP3A4 substrate	+	0.5958	59.58%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	-	0.8598	85.98%
CYP3A4 inhibition	-	0.8778	87.78%
CYP2C9 inhibition	-	0.8684	86.84%
CYP2C19 inhibition	-	0.8473	84.73%
CYP2D6 inhibition	-	0.9081	90.81%
CYP1A2 inhibition	-	0.9256	92.56%
CYP2C8 inhibition	-	0.7721	77.21%
CYP inhibitory promiscuity	-	0.9964	99.64%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6700	67.00%
Carcinogenicity (trinary)	Non-required	0.4780	47.80%
Eye corrosion	-	0.9825	98.25%
Eye irritation	-	0.9030	90.30%
Skin irritation	-	0.7487	74.87%
Skin corrosion	-	0.9214	92.14%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3782	37.82%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.5178	51.78%
skin sensitisation	-	0.8639	86.39%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.6191	61.91%
Acute Oral Toxicity (c)	III	0.6177	61.77%
Estrogen receptor binding	+	0.7282	72.82%
Androgen receptor binding	+	0.6449	64.49%
Thyroid receptor binding	+	0.5450	54.50%
Glucocorticoid receptor binding	-	0.4924	49.24%
Aromatase binding	+	0.5843	58.43%
PPAR gamma	+	0.6167	61.67%
Honey bee toxicity	-	0.8826	88.26%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.7646	76.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.40%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.77%	98.95%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.97%	90.08%
CHEMBL255	P29275	Adenosine A2b receptor	93.62%	98.59%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.79%	91.11%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	89.77%	95.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.62%	94.45%
CHEMBL3310	Q96DB2	Histone deacetylase 11	86.83%	88.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.80%	93.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.25%	89.34%
CHEMBL226	P30542	Adenosine A1 receptor	83.93%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.68%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.39%	95.50%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.87%	91.03%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.82%	96.90%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	80.77%	97.64%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 90658043
• LOTUS: LTS0099932
• wikiData: Q105386715