Antagonistic factor

Details

• Internal ID: 3b4a7d74-6034-4e4b-a3df-87849c91f8d7
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6R,9S,12S,17S,20S,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-[(1R)-1-hydroxyethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1-oxa-4,7,10,15,18,21-hexazacyclotricos-12-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide
• SMILES (Canonical): CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)C(C)O
• SMILES (Isomeric): CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](OC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)[C@@H](C)O
• InChI: InChI=1S/C56H97N15O14/c1-7-32(4)13-11-12-16-44(74)63-36(17-23-57)50(78)71-46(34(6)73)55(83)67-38(19-25-59)47(75)65-40-22-28-62-54(82)45(33(5)72)70-51(79)39(20-26-60)66-53(81)43(21-27-61)85-56(84)42(29-31(2)3)69-52(80)41(30-35-14-9-8-10-15-35)68-48(76)37(18-24-58)64-49(40)77/h8-10,14-15,31-34,36-43,45-46,72-73H,7,11-13,16-30,57-61H2,1-6H3,(H,62,82)(H,63,74)(H,64,77)(H,65,75)(H,66,81)(H,67,83)(H,68,76)(H,69,80)(H,70,79)(H,71,78)/t32?,33-,34-,36+,37+,38+,39+,40+,41-,42+,43+,45+,46+/m1/s1
• InChI Key: XQSWLVKQKZHBSA-BBZQIQDCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₉₇N₁₅O₁₄
• Molecular Weight: 1204.50 g/mol
• Exact Mass: 1203.73394283 g/mol
• Topological Polar Surface Area (TPSA): 488.00 Ų
• XlogP: -1.90
• Atomic LogP (AlogP): -4.82
• H-Bond Acceptor: 19
• H-Bond Donor: 17
• Rotatable Bonds: 29

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5960	59.60%
Caco-2	-	0.8644	86.44%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.3779	37.79%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.9062	90.62%
OATP1B3 inhibitior	+	0.9067	90.67%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9674	96.74%
P-glycoprotein inhibitior	+	0.7418	74.18%
P-glycoprotein substrate	+	0.8820	88.20%
CYP3A4 substrate	+	0.7151	71.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7598	75.98%
CYP3A4 inhibition	-	0.6098	60.98%
CYP2C9 inhibition	-	0.9366	93.66%
CYP2C19 inhibition	-	0.9120	91.20%
CYP2D6 inhibition	-	0.9327	93.27%
CYP1A2 inhibition	-	0.9204	92.04%
CYP2C8 inhibition	+	0.7305	73.05%
CYP inhibitory promiscuity	-	0.9842	98.42%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6325	63.25%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.8966	89.66%
Skin irritation	-	0.7716	77.16%
Skin corrosion	-	0.9326	93.26%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7072	70.72%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	-	0.7875	78.75%
skin sensitisation	-	0.8664	86.64%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.7973	79.73%
Acute Oral Toxicity (c)	III	0.7043	70.43%
Estrogen receptor binding	+	0.7232	72.32%
Androgen receptor binding	+	0.6815	68.15%
Thyroid receptor binding	-	0.7109	71.09%
Glucocorticoid receptor binding	+	0.6611	66.11%
Aromatase binding	+	0.7108	71.08%
PPAR gamma	+	0.7632	76.32%
Honey bee toxicity	-	0.7654	76.54%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.7230	72.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.83%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.53%	96.09%
CHEMBL3837	P07711	Cathepsin L	98.04%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.98%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.70%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.24%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	95.45%	97.14%
CHEMBL2094135	Q96BI3	Gamma-secretase	95.33%	98.05%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.39%	91.11%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	93.97%	88.42%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	93.78%	98.33%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.72%	97.64%
CHEMBL220	P22303	Acetylcholinesterase	92.47%	94.45%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	91.10%	98.24%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.04%	96.47%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.65%	95.56%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	90.62%	95.00%
CHEMBL226	P30542	Adenosine A1 receptor	90.38%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.25%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.77%	93.03%
CHEMBL1293287	P14735	Insulin-degrading enzyme	89.71%	88.10%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.27%	90.71%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	87.23%	97.23%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.72%	90.24%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	86.66%	82.38%
CHEMBL4588	P22894	Matrix metalloproteinase 8	86.31%	94.66%
CHEMBL4581	P52732	Kinesin-like protein 1	85.76%	93.18%
CHEMBL255	P29275	Adenosine A2b receptor	85.56%	98.59%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.56%	93.00%
CHEMBL2514	O95665	Neurotensin receptor 2	84.54%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.39%	93.56%
CHEMBL2327	P21452	Neurokinin 2 receptor	84.00%	98.89%
CHEMBL1255126	O15151	Protein Mdm4	83.73%	90.20%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.02%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.44%	96.90%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.97%	92.88%
CHEMBL4662	P28074	Proteasome Macropain subunit MB1	81.57%	93.85%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	80.79%	96.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.78%	85.14%
CHEMBL3524	P56524	Histone deacetylase 4	80.61%	92.97%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585350
• LOTUS: LTS0075021
• wikiData: Q77420663