Astin K

Details

• Internal ID: 37c639d4-27f5-46a3-9077-1d8b33679b76
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (3S,6R,11R,12S,12aR)-11,12-dichloro-3-(hydroxymethyl)-6-phenyl-3,5,6,7,10,11,12,12a-octahydro-2H-pyrrolo[1,2-a][1,4,7]triazecine-1,4,8-trione
• SMILES (Canonical): C1C(NC(=O)C(NC(=O)C2C(C(CN2C1=O)Cl)Cl)CO)C3=CC=CC=C3
• SMILES (Isomeric): C1[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2[C@@H]([C@@H](CN2C1=O)Cl)Cl)CO)C3=CC=CC=C3
• InChI: InChI=1S/C17H19Cl2N3O4/c18-10-7-22-13(24)6-11(9-4-2-1-3-5-9)20-16(25)12(8-23)21-17(26)15(22)14(10)19/h1-5,10-12,14-15,23H,6-8H2,(H,20,25)(H,21,26)/t10-,11-,12+,14-,15+/m1/s1
• InChI Key: OCYVXRLSHHMJIN-AMVBZWJASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₉Cl₂N₃O₄
• Molecular Weight: 400.30 g/mol
• Exact Mass: 399.0752615 g/mol
• Topological Polar Surface Area (TPSA): 98.70 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.15
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9353	93.53%
Caco-2	-	0.6969	69.69%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4849	48.49%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9121	91.21%
OATP1B3 inhibitior	+	0.9355	93.55%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5561	55.61%
P-glycoprotein inhibitior	-	0.8464	84.64%
P-glycoprotein substrate	-	0.5393	53.93%
CYP3A4 substrate	+	0.5099	50.99%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	-	0.7595	75.95%
CYP3A4 inhibition	-	0.9301	93.01%
CYP2C9 inhibition	-	0.8759	87.59%
CYP2C19 inhibition	-	0.8690	86.90%
CYP2D6 inhibition	-	0.8604	86.04%
CYP1A2 inhibition	-	0.7735	77.35%
CYP2C8 inhibition	-	0.7900	79.00%
CYP inhibitory promiscuity	-	0.9025	90.25%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	+	0.5200	52.00%
Carcinogenicity (trinary)	Non-required	0.6405	64.05%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.9968	99.68%
Skin irritation	-	0.7449	74.49%
Skin corrosion	-	0.9326	93.26%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4762	47.62%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	+	0.5104	51.04%
skin sensitisation	-	0.8495	84.95%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	+	0.7800	78.00%
Acute Oral Toxicity (c)	I	0.3496	34.96%
Estrogen receptor binding	-	0.5422	54.22%
Androgen receptor binding	+	0.5825	58.25%
Thyroid receptor binding	-	0.6236	62.36%
Glucocorticoid receptor binding	+	0.5959	59.59%
Aromatase binding	-	0.6361	63.61%
PPAR gamma	-	0.5462	54.62%
Honey bee toxicity	-	0.8797	87.97%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	-	0.4001	40.01%

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	95.40%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.46%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.29%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.52%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.43%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.36%	86.33%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	84.35%	94.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.87%	94.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.92%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.50%	95.89%

Plants that contains it

• Aster tataricus

Cross-Links

• PubChem: 102599562
• NPASS: NPC175722