cyclo[Ala-Gly-Ile-Phe-Leu-Tyr]

Details

• Internal ID: ddea8a77-02fb-4d81-ad53-5e4087f0a9c4
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (3S,6S,9S,12S,15S)-12-benzyl-15-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
• SMILES (Canonical): CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)C)CC2=CC=C(C=C2)O)CC(C)C)CC3=CC=CC=C3
• SMILES (Isomeric): CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)C)CC2=CC=C(C=C2)O)CC(C)C)CC3=CC=CC=C3
• InChI: InChI=1S/C35H48N6O7/c1-6-21(4)30-35(48)40-28(17-23-10-8-7-9-11-23)34(47)38-26(16-20(2)3)33(46)39-27(18-24-12-14-25(42)15-13-24)32(45)37-22(5)31(44)36-19-29(43)41-30/h7-15,20-22,26-28,30,42H,6,16-19H2,1-5H3,(H,36,44)(H,37,45)(H,38,47)(H,39,46)(H,40,48)(H,41,43)/t21-,22-,26-,27-,28-,30-/m0/s1
• InChI Key: XSRPBBXFWVVZRV-VKTFIHSOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₈N₆O₇
• Molecular Weight: 664.80 g/mol
• Exact Mass: 664.35844789 g/mol
• Topological Polar Surface Area (TPSA): 195.00 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 0.84
• H-Bond Acceptor: 7
• H-Bond Donor: 7
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9453	94.53%
Caco-2	-	0.8686	86.86%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7457	74.57%
OATP2B1 inhibitior	-	0.5707	57.07%
OATP1B1 inhibitior	+	0.8347	83.47%
OATP1B3 inhibitior	+	0.9246	92.46%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8399	83.99%
BSEP inhibitior	+	0.9724	97.24%
P-glycoprotein inhibitior	+	0.7785	77.85%
P-glycoprotein substrate	+	0.8800	88.00%
CYP3A4 substrate	+	0.6032	60.32%
CYP2C9 substrate	-	0.6025	60.25%
CYP2D6 substrate	-	0.8179	81.79%
CYP3A4 inhibition	-	0.6175	61.75%
CYP2C9 inhibition	-	0.7927	79.27%
CYP2C19 inhibition	-	0.7203	72.03%
CYP2D6 inhibition	-	0.8981	89.81%
CYP1A2 inhibition	-	0.8902	89.02%
CYP2C8 inhibition	+	0.6263	62.63%
CYP inhibitory promiscuity	-	0.9227	92.27%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6613	66.13%
Carcinogenicity (trinary)	Non-required	0.6478	64.78%
Eye corrosion	-	0.9928	99.28%
Eye irritation	-	0.9391	93.91%
Skin irritation	-	0.8065	80.65%
Skin corrosion	-	0.9410	94.10%
Ames mutagenesis	-	0.6937	69.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6631	66.31%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	-	0.5395	53.95%
skin sensitisation	-	0.8959	89.59%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6882	68.82%
Acute Oral Toxicity (c)	III	0.6968	69.68%
Estrogen receptor binding	+	0.7516	75.16%
Androgen receptor binding	+	0.7374	73.74%
Thyroid receptor binding	+	0.5807	58.07%
Glucocorticoid receptor binding	+	0.6948	69.48%
Aromatase binding	+	0.5657	56.57%
PPAR gamma	+	0.7631	76.31%
Honey bee toxicity	-	0.7962	79.62%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.7416	74.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.56%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.02%	96.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	96.40%	91.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.90%	91.11%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	93.62%	90.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.87%	95.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	90.10%	97.64%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.92%	90.08%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	89.88%	93.10%
CHEMBL226	P30542	Adenosine A1 receptor	87.46%	95.93%
CHEMBL2535	P11166	Glucose transporter	86.90%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.76%	95.50%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	86.50%	92.67%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.28%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.95%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.22%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	83.62%	94.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.87%	97.14%
CHEMBL221	P23219	Cyclooxygenase-1	81.86%	90.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.30%	93.00%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	81.15%	99.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.86%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	80.37%	94.73%
CHEMBL4071	P08311	Cathepsin G	80.05%	94.64%

Plants that contains it

• Stellaria dichotoma

Cross-Links

• PubChem: 11571081
• LOTUS: LTS0014833
• wikiData: Q105341197