4-[[6-Amino-2-[[5,5-dichloro-2-[(2,2-dihydroxyacetyl)amino]-4-methylpentanoyl]amino]-3-hydroxyhexanoyl]amino]-7-(chloromethylidene)-5,8,13-trioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.3.0]pentadec-1(12)-ene-10-carboxylic acid

Details

• Internal ID: 3b64d81e-b739-49d3-a640-545f05ad3752
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 4-[[6-amino-2-[[5,5-dichloro-2-[(2,2-dihydroxyacetyl)amino]-4-methylpentanoyl]amino]-3-hydroxyhexanoyl]amino]-7-(chloromethylidene)-5,8,13-trioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.3.0]pentadec-1(12)-ene-10-carboxylic acid
• InChI: InChI=1S/C31H45Cl3N6O12/c1-12(2)23-22(28(46)38-17(11-32)26(44)37-16(30(48)49)10-14-18(41)6-7-20(14)52-23)40-27(45)21(19(42)5-4-8-35)39-25(43)15(9-13(3)24(33)34)36-29(47)31(50)51/h11-13,15-16,19,21-24,31,42,50-51H,4-10,35H2,1-3H3,(H,36,47)(H,37,44)(H,38,46)(H,39,43)(H,40,45)(H,48,49)
• InChI Key: YTVZGOJWFDPCMG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₅Cl₃N₆O₁₂
• Molecular Weight: 800.10 g/mol
• Exact Mass: 798.216104 g/mol
• Topological Polar Surface Area (TPSA): 296.00 Ų
• XlogP: -2.30
• Atomic LogP (AlogP): -1.49
• H-Bond Acceptor: 12
• H-Bond Donor: 10
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8554	85.54%
Caco-2	-	0.8745	87.45%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5303	53.03%
OATP2B1 inhibitior	-	0.5791	57.91%
OATP1B1 inhibitior	+	0.8439	84.39%
OATP1B3 inhibitior	+	0.9284	92.84%
MATE1 inhibitior	-	0.9446	94.46%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6398	63.98%
P-glycoprotein inhibitior	+	0.7108	71.08%
P-glycoprotein substrate	+	0.8464	84.64%
CYP3A4 substrate	+	0.7119	71.19%
CYP2C9 substrate	+	0.6050	60.50%
CYP2D6 substrate	-	0.8537	85.37%
CYP3A4 inhibition	-	0.9242	92.42%
CYP2C9 inhibition	-	0.8156	81.56%
CYP2C19 inhibition	-	0.7703	77.03%
CYP2D6 inhibition	-	0.9027	90.27%
CYP1A2 inhibition	-	0.8238	82.38%
CYP2C8 inhibition	+	0.6937	69.37%
CYP inhibitory promiscuity	-	0.9461	94.61%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.4431	44.31%
Eye corrosion	-	0.9811	98.11%
Eye irritation	-	0.9097	90.97%
Skin irritation	-	0.7462	74.62%
Skin corrosion	-	0.9143	91.43%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6574	65.74%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	-	0.5363	53.63%
skin sensitisation	-	0.8320	83.20%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.5301	53.01%
Acute Oral Toxicity (c)	III	0.5864	58.64%
Estrogen receptor binding	+	0.7510	75.10%
Androgen receptor binding	+	0.6827	68.27%
Thyroid receptor binding	+	0.5377	53.77%
Glucocorticoid receptor binding	+	0.6454	64.54%
Aromatase binding	+	0.6463	64.63%
PPAR gamma	+	0.6840	68.40%
Honey bee toxicity	-	0.7110	71.10%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.7305	73.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.37%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	98.26%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.24%	96.09%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	97.66%	92.29%
CHEMBL3837	P07711	Cathepsin L	97.63%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.01%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	96.95%	96.47%
CHEMBL221	P23219	Cyclooxygenase-1	96.89%	90.17%
CHEMBL2581	P07339	Cathepsin D	96.72%	98.95%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	95.82%	95.71%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	94.28%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.02%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.26%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.30%	90.71%
CHEMBL2413	P32246	C-C chemokine receptor type 1	91.27%	89.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.27%	93.56%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	90.81%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.46%	97.09%
CHEMBL230	P35354	Cyclooxygenase-2	90.05%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.88%	95.56%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	88.01%	88.42%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	86.97%	98.33%
CHEMBL2514	O95665	Neurotensin receptor 2	86.40%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.35%	95.89%
CHEMBL2094135	Q96BI3	Gamma-secretase	86.32%	98.05%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.65%	90.08%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.60%	94.33%
CHEMBL4588	P22894	Matrix metalloproteinase 8	83.81%	94.66%
CHEMBL5028	O14672	ADAM10	83.49%	97.50%
CHEMBL3776	Q14790	Caspase-8	83.41%	97.06%
CHEMBL299	P17252	Protein kinase C alpha	83.22%	98.03%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.88%	96.90%
CHEMBL255	P29275	Adenosine A2b receptor	82.07%	98.59%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.52%	95.00%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	81.23%	96.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.85%	99.23%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.82%	95.56%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.73%	85.00%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	80.72%	96.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.65%	93.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	80.39%	97.64%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.31%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162995886
• LOTUS: LTS0158265
• wikiData: Q104202075