Isobatzelline A

Details

• Internal ID: 559a1240-53d6-4c1a-a182-777ed288d217
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines > Pyrrolo[4,3,2-de]quinolines
• IUPAC Name: 10-amino-9-chloro-2-methyl-3-methylsulfanyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one
• SMILES (Canonical): CN1C2=C3C(=C1SC)CCN=C3C(=C(C2=O)N)Cl
• SMILES (Isomeric): CN1C2=C3C(=C1SC)CCN=C3C(=C(C2=O)N)Cl
• InChI: InChI=1S/C12H12ClN3OS/c1-16-10-6-5(12(16)18-2)3-4-15-9(6)7(13)8(14)11(10)17/h3-4,14H2,1-2H3
• InChI Key: CWQZDUYOMXCYKI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂ClN₃OS
• Molecular Weight: 281.76 g/mol
• Exact Mass: 281.0389609 g/mol
• Topological Polar Surface Area (TPSA): 85.70 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.70
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• CWQZDUYOMXCYKI-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9789	97.89%
Caco-2	+	0.6576	65.76%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Lysosomes	0.6675	66.75%
OATP2B1 inhibitior	-	0.8611	86.11%
OATP1B1 inhibitior	+	0.9420	94.20%
OATP1B3 inhibitior	+	0.9394	93.94%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.8434	84.34%
P-glycoprotein inhibitior	-	0.9217	92.17%
P-glycoprotein substrate	-	0.8004	80.04%
CYP3A4 substrate	+	0.5759	57.59%
CYP2C9 substrate	-	0.7944	79.44%
CYP2D6 substrate	-	0.8162	81.62%
CYP3A4 inhibition	+	0.6168	61.68%
CYP2C9 inhibition	-	0.5230	52.30%
CYP2C19 inhibition	+	0.6288	62.88%
CYP2D6 inhibition	-	0.6550	65.50%
CYP1A2 inhibition	+	0.7191	71.91%
CYP2C8 inhibition	-	0.9234	92.34%
CYP inhibitory promiscuity	+	0.9160	91.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5471	54.71%
Eye corrosion	-	0.9812	98.12%
Eye irritation	-	0.9159	91.59%
Skin irritation	-	0.7491	74.91%
Skin corrosion	-	0.9101	91.01%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5074	50.74%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.6302	63.02%
skin sensitisation	-	0.8135	81.35%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.8017	80.17%
Acute Oral Toxicity (c)	III	0.5791	57.91%
Estrogen receptor binding	+	0.6723	67.23%
Androgen receptor binding	-	0.5170	51.70%
Thyroid receptor binding	+	0.6589	65.89%
Glucocorticoid receptor binding	+	0.8158	81.58%
Aromatase binding	+	0.6050	60.50%
PPAR gamma	+	0.5216	52.16%
Honey bee toxicity	-	0.7717	77.17%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.7963	79.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.97%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	92.17%	95.93%
CHEMBL2581	P07339	Cathepsin D	92.03%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.53%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.79%	93.40%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	88.98%	95.34%
CHEMBL3384	Q16512	Protein kinase N1	87.44%	80.71%
CHEMBL1978	P11511	Cytochrome P450 19A1	86.82%	91.76%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.36%	96.77%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	85.22%	96.67%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.39%	94.42%
CHEMBL284	P27487	Dipeptidyl peptidase IV	84.33%	95.69%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.41%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.63%	94.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.26%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10085148
• LOTUS: LTS0002739
• wikiData: Q104971468