ABT-102

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Synonyms
Status
Molecule Category Free-form
UNII J0YBN3USJN

Structure

InChI Key TYOYXJNGINZFET-GOSISDBHSA-N
Smiles CC(C)(C)c1ccc2c(c1)CC[C@H]2NC(=O)Nc1cccc2[nH]ncc12
InChI
InChI=1S/C21H24N4O/c1-21(2,3)14-8-9-15-13(11-14)7-10-18(15)24-20(26)23-17-5-4-6-19-16(17)12-22-25-19/h4-6,8-9,11-12,18H,7,10H2,1-3H3,(H,22,25)(H2,23,24,26)/t18-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H24N4O
Molecular Weight 348.45
AlogP 4.67
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 69.81
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 26.0

Pharmacology

Mechanism of Action Action Reference
Vanilloid receptor antagonist ANTAGONIST PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Transient receptor potential channel
- 0.7-4 - 0.3 98
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 4-4 - 0.3 98

Target Conservation

Protein: Vanilloid receptor
Description: Transient receptor potential cation channel subfamily V member 1
Organism : Homo sapiens
Q8NER1 ENSG00000196689

Cross References

Resources Reference
ChEMBL CHEMBL398338
FDA SRS J0YBN3USJN
PubChem 11256560
SureChEMBL SCHEMBL1857275
ZINC ZINC000028964600
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