Astin L

Details

• Internal ID: b25df75c-1ffa-4829-a853-41fb2b2f84b9
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: (3S,6R,12aS)-10-chloro-3-(hydroxymethyl)-6-phenyl-3,5,6,7,12,12a-hexahydro-2H-pyrrolo[1,2-a][1,4,7]triazecine-1,4,8-trione
• SMILES (Canonical): C1C=C(N2C1C(=O)NC(C(=O)NC(CC2=O)C3=CC=CC=C3)CO)Cl
• SMILES (Isomeric): C1C=C(N2[C@@H]1C(=O)N[C@H](C(=O)N[C@H](CC2=O)C3=CC=CC=C3)CO)Cl
• InChI: InChI=1S/C17H18ClN3O4/c18-14-7-6-13-17(25)20-12(9-22)16(24)19-11(8-15(23)21(13)14)10-4-2-1-3-5-10/h1-5,7,11-13,22H,6,8-9H2,(H,19,24)(H,20,25)/t11-,12+,13+/m1/s1
• InChI Key: HYCDAFKGSCALDQ-AGIUHOORSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈ClN₃O₄
• Molecular Weight: 363.80 g/mol
• Exact Mass: 363.0985838 g/mol
• Topological Polar Surface Area (TPSA): 98.70 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.41
• 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	+	0.9877	98.77%
Caco-2	-	0.6700	67.00%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7142	71.42%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.9031	90.31%
OATP1B3 inhibitior	+	0.9341	93.41%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6565	65.65%
P-glycoprotein inhibitior	-	0.8658	86.58%
P-glycoprotein substrate	-	0.7323	73.23%
CYP3A4 substrate	+	0.5386	53.86%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	-	0.7577	75.77%
CYP3A4 inhibition	-	0.8520	85.20%
CYP2C9 inhibition	-	0.8308	83.08%
CYP2C19 inhibition	-	0.7877	78.77%
CYP2D6 inhibition	-	0.9009	90.09%
CYP1A2 inhibition	-	0.6681	66.81%
CYP2C8 inhibition	-	0.6024	60.24%
CYP inhibitory promiscuity	-	0.9187	91.87%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5800	58.00%
Carcinogenicity (trinary)	Non-required	0.6062	60.62%
Eye corrosion	-	0.9833	98.33%
Eye irritation	-	0.9949	99.49%
Skin irritation	-	0.7584	75.84%
Skin corrosion	-	0.9283	92.83%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6192	61.92%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8407	84.07%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.8202	82.02%
Acute Oral Toxicity (c)	III	0.4912	49.12%
Estrogen receptor binding	-	0.6332	63.32%
Androgen receptor binding	+	0.6678	66.78%
Thyroid receptor binding	-	0.6983	69.83%
Glucocorticoid receptor binding	-	0.5437	54.37%
Aromatase binding	-	0.6986	69.86%
PPAR gamma	+	0.6117	61.17%
Honey bee toxicity	-	0.9217	92.17%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.8392	83.92%

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	97.23%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	96.65%	83.82%
CHEMBL2581	P07339	Cathepsin D	95.25%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.74%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.42%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.37%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.12%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.26%	94.45%
CHEMBL217	P14416	Dopamine D2 receptor	80.94%	95.62%

Plants that contains it

• Aster tataricus

Cross-Links

• PubChem: 102599563
• NPASS: NPC82046