Salinichelin A

Details

• Internal ID: ff647829-e223-4313-a470-4d06a415c4e4
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2R)-2-[[(2S)-2-acetamido-5-[acetyl(hydroxy)amino]pentanoyl]amino]-5-(diaminomethylideneamino)-N-[3-[(2S,5S)-5-[3-[formyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-N-hydroxypentanamide
• SMILES (Canonical): CC(=O)NC(CCCN(C(=O)C)O)C(=O)NC(CCCN=C(N)N)C(=O)N(CCCC1C(=O)NC(C(=O)N1)CCCN(C=O)O)O
• SMILES (Isomeric): CC(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)N[C@H](CCCN=C(N)N)C(=O)N(CCC[C@H]1C(=O)N[C@H](C(=O)N1)CCCN(C=O)O)O
• InChI: InChI=1S/C26H46N10O10/c1-16(38)30-18(9-5-13-35(45)17(2)39)22(40)33-21(7-3-11-29-26(27)28)25(43)36(46)14-6-10-20-24(42)31-19(23(41)32-20)8-4-12-34(44)15-37/h15,18-21,44-46H,3-14H2,1-2H3,(H,30,38)(H,31,42)(H,32,41)(H,33,40)(H4,27,28,29)/t18-,19-,20-,21+/m0/s1
• InChI Key: KTNBRCZOASCKCF-XSDIEEQYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₆N₁₀O₁₀
• Molecular Weight: 658.70 g/mol
• Exact Mass: 658.33983770 g/mol
• Topological Polar Surface Area (TPSA): 302.00 Ų
• XlogP: -4.10
• Atomic LogP (AlogP): -3.34
• H-Bond Acceptor: 11
• H-Bond Donor: 9
• Rotatable Bonds: 21

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7414	74.14%
Caco-2	-	0.8528	85.28%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6887	68.87%
OATP2B1 inhibitior	+	0.5715	57.15%
OATP1B1 inhibitior	+	0.8658	86.58%
OATP1B3 inhibitior	+	0.9381	93.81%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.7037	70.37%
BSEP inhibitior	+	0.7019	70.19%
P-glycoprotein inhibitior	+	0.7223	72.23%
P-glycoprotein substrate	+	0.8684	86.84%
CYP3A4 substrate	+	0.6622	66.22%
CYP2C9 substrate	-	0.8149	81.49%
CYP2D6 substrate	-	0.8448	84.48%
CYP3A4 inhibition	-	0.9678	96.78%
CYP2C9 inhibition	-	0.8353	83.53%
CYP2C19 inhibition	-	0.8315	83.15%
CYP2D6 inhibition	-	0.9029	90.29%
CYP1A2 inhibition	-	0.8720	87.20%
CYP2C8 inhibition	-	0.6869	68.69%
CYP inhibitory promiscuity	-	0.9966	99.66%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5002	50.02%
Eye corrosion	-	0.9801	98.01%
Eye irritation	-	0.9112	91.12%
Skin irritation	-	0.7513	75.13%
Skin corrosion	-	0.9168	91.68%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6980	69.80%
Micronuclear	+	0.9300	93.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.8217	82.17%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.8499	84.99%
Acute Oral Toxicity (c)	III	0.5707	57.07%
Estrogen receptor binding	+	0.7258	72.58%
Androgen receptor binding	+	0.5321	53.21%
Thyroid receptor binding	+	0.5467	54.67%
Glucocorticoid receptor binding	-	0.4833	48.33%
Aromatase binding	+	0.6236	62.36%
PPAR gamma	+	0.5936	59.36%
Honey bee toxicity	-	0.8224	82.24%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.8835	88.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3837	P07711	Cathepsin L	99.13%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.44%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.17%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.98%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.88%	91.11%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.82%	90.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.12%	99.17%
CHEMBL259	P32245	Melanocortin receptor 4	93.09%	95.38%
CHEMBL2185	Q96GD4	Serine/threonine-protein kinase Aurora-B	91.54%	96.80%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	90.62%	83.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.23%	95.56%
CHEMBL2094135	Q96BI3	Gamma-secretase	89.95%	98.05%
CHEMBL255	P29275	Adenosine A2b receptor	89.64%	98.59%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.82%	93.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	88.10%	94.66%
CHEMBL236	P41143	Delta opioid receptor	88.09%	99.35%
CHEMBL2514	O95665	Neurotensin receptor 2	87.94%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.26%	89.34%
CHEMBL340	P08684	Cytochrome P450 3A4	86.91%	91.19%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	86.74%	98.33%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	86.58%	97.64%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.27%	93.56%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	86.01%	95.00%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	85.74%	88.42%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.66%	96.90%
CHEMBL4644	P41968	Melanocortin receptor 3	83.52%	99.52%
CHEMBL221	P23219	Cyclooxygenase-1	82.74%	90.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.42%	96.47%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.41%	92.88%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.03%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.92%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.38%	95.50%
CHEMBL3310	Q96DB2	Histone deacetylase 11	81.07%	88.56%
CHEMBL5028	O14672	ADAM10	81.00%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.84%	94.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.21%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684554
• LOTUS: LTS0114820
• wikiData: Q105145869