Isocardopatine

Details

• Internal ID: feb508cc-c904-4883-9a2c-245234907cfb
• Taxonomy: Organoheterocyclic compounds > Bi- and oligothiophenes
• IUPAC Name: 2-thiophen-2-yl-5-[2-[(1S,2R)-2-[2-(5-thiophen-2-ylthiophen-2-yl)ethynyl]cyclobutyl]ethynyl]thiophene
• SMILES (Canonical): C1CC(C1C#CC2=CC=C(S2)C3=CC=CS3)C#CC4=CC=C(S4)C5=CC=CS5
• SMILES (Isomeric): C1C[C@H]([C@H]1C#CC2=CC=C(S2)C3=CC=CS3)C#CC4=CC=C(S4)C5=CC=CS5
• InChI: InChI=1S/C24H16S4/c1-3-21(25-15-1)23-13-11-19(27-23)9-7-17-5-6-18(17)8-10-20-12-14-24(28-20)22-4-2-16-26-22/h1-4,11-18H,5-6H2/t17-,18+
• InChI Key: AJDPUENWMJCJEF-HDICACEKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₁₆S₄
• Molecular Weight: 432.70 g/mol
• Exact Mass: 432.01348520 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 7.60
• Atomic LogP (AlogP): 7.70
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• CHEMBL2252903
• 1beta,2beta-Bis(2,2'-bithiophene-5-ylethynyl)cyclobutane

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9857	98.57%
Caco-2	-	0.6872	68.72%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5399	53.99%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9496	94.96%
OATP1B3 inhibitior	+	0.9464	94.64%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6812	68.12%
P-glycoprotein inhibitior	-	0.4504	45.04%
P-glycoprotein substrate	-	0.9257	92.57%
CYP3A4 substrate	-	0.5967	59.67%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6915	69.15%
CYP3A4 inhibition	-	0.9255	92.55%
CYP2C9 inhibition	-	0.6281	62.81%
CYP2C19 inhibition	+	0.5393	53.93%
CYP2D6 inhibition	-	0.7817	78.17%
CYP1A2 inhibition	+	0.5215	52.15%
CYP2C8 inhibition	-	0.7159	71.59%
CYP inhibitory promiscuity	+	0.8200	82.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Danger	0.5940	59.40%
Eye corrosion	-	0.8069	80.69%
Eye irritation	-	0.8396	83.96%
Skin irritation	+	0.5579	55.79%
Skin corrosion	-	0.8976	89.76%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8750	87.50%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	-	0.6155	61.55%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6379	63.79%
Acute Oral Toxicity (c)	III	0.6719	67.19%
Estrogen receptor binding	+	0.8007	80.07%
Androgen receptor binding	+	0.8967	89.67%
Thyroid receptor binding	+	0.5887	58.87%
Glucocorticoid receptor binding	+	0.6817	68.17%
Aromatase binding	+	0.6552	65.52%
PPAR gamma	+	0.7759	77.59%
Honey bee toxicity	-	0.9177	91.77%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.7100	71.00%
Fish aquatic toxicity	+	0.9471	94.71%

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	89.37%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	89.33%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	88.65%	90.17%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	86.81%	94.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.05%	96.09%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	84.92%	83.14%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	84.66%	96.42%
CHEMBL3438	Q05513	Protein kinase C zeta	82.29%	88.48%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.68%	94.62%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.38%	85.31%

Plants that contains it

• Echinops bannaticus
• Echinops ritro

Cross-Links

• PubChem: 76330007
• NPASS: NPC23720
• LOTUS: LTS0131728
• wikiData: Q104913113