Asperterzine

Details

• Internal ID: 8516a3cb-0777-478c-b252-398de103d771
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives
• IUPAC Name: (1S,11S)-1,11-bis(sulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-2,12-dione
• InChI: InChI=1S/C18H14N2O2S2/c21-15-17(23)9-11-5-1-3-7-13(11)19(17)16(22)18(24)10-12-6-2-4-8-14(12)20(15)18/h1-8,23-24H,9-10H2/t17-,18-/m0/s1
• InChI Key: BMEBTFADGPZRQD-ROUUACIJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₄N₂O₂S₂
• Molecular Weight: 354.40 g/mol
• Exact Mass: 354.04967004 g/mol
• Topological Polar Surface Area (TPSA): 42.60 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.43
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9431	94.31%
Caco-2	+	0.5878	58.78%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Mitochondria	0.5884	58.84%
OATP2B1 inhibitior	-	0.8606	86.06%
OATP1B1 inhibitior	+	0.9649	96.49%
OATP1B3 inhibitior	+	0.9420	94.20%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8779	87.79%
BSEP inhibitior	+	0.6668	66.68%
P-glycoprotein inhibitior	-	0.7980	79.80%
P-glycoprotein substrate	-	0.9719	97.19%
CYP3A4 substrate	-	0.5915	59.15%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7463	74.63%
CYP3A4 inhibition	-	0.5372	53.72%
CYP2C9 inhibition	-	0.6325	63.25%
CYP2C19 inhibition	+	0.6626	66.26%
CYP2D6 inhibition	-	0.8362	83.62%
CYP1A2 inhibition	+	0.5930	59.30%
CYP2C8 inhibition	-	0.9871	98.71%
CYP inhibitory promiscuity	+	0.8284	82.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6119	61.19%
Eye corrosion	-	0.9854	98.54%
Eye irritation	-	0.9396	93.96%
Skin irritation	-	0.7437	74.37%
Skin corrosion	-	0.9358	93.58%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4160	41.60%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.5803	58.03%
skin sensitisation	-	0.8627	86.27%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.5759	57.59%
Acute Oral Toxicity (c)	III	0.5457	54.57%
Estrogen receptor binding	+	0.8485	84.85%
Androgen receptor binding	+	0.6696	66.96%
Thyroid receptor binding	+	0.7107	71.07%
Glucocorticoid receptor binding	-	0.4801	48.01%
Aromatase binding	+	0.7029	70.29%
PPAR gamma	+	0.8233	82.33%
Honey bee toxicity	-	0.9035	90.35%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7600	76.00%
Fish aquatic toxicity	+	0.8009	80.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.83%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.69%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.85%	93.40%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.50%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.36%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.08%	91.11%
CHEMBL217	P14416	Dopamine D2 receptor	84.21%	95.62%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.90%	93.99%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.80%	82.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.01%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684472
• LOTUS: LTS0162409
• wikiData: Q104938360