(1S)-2-(1H-INDOL-3-YL)-1-{[(5-ISOQUINOLIN-6-YLPYRIDIN-3-YL)OXY]METHYL}ETHYLAMINE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.

Isoquinolines and derivatives

Organic compounds

Organoheterocyclic compounds

Isoquinolines and derivatives

Calculated Property

kind Value Source
logP 3.33 ALOGPS
logS -6.1 ALOGPS
Water Solubility 3.20e-04 g/l ALOGPS
logP 2.99 ChemAxon
IUPAC Name (2S)-1-[(3R)-3H-indol-3-yl]-3-{[5-(isoquinolin-6-yl)pyridin-3-yl]oxy}propan-2-amine ChemAxon
Traditional IUPAC Name (2S)-1-[(3R)-3H-indol-3-yl]-3-{[5-(isoquinolin-6-yl)pyridin-3-yl]oxy}propan-2-amine ChemAxon
Molecular Weight 394.4684 ChemAxon
Monoisotopic Weight 394.179361346 ChemAxon
SMILES [H][C@@](N)(COC1=CN=CC(=C1)C1=CC2=C(C=C1)C=NC=C2)C[C@@]1([H])C=NC2=C1C=CC=C2 ChemAxon
Molecular Formula C25H22N4O ChemAxon
InChI InChI=1S/C25H22N4O/c26-22(10-21-14-29-25-4-2-1-3-24(21)25)16-30-23-11-20(13-28-15-23)17-5-6-19-12-27-8-7-18(19)9-17/h1-9,11-15,21-22H,10,16,26H2/t21-,22-/m0/s1 ChemAxon
InChIKey InChIKey=BUCZDJYEOAQTHL-VXKWHMMOSA-N ChemAxon
Polar Surface Area (PSA) 73.39 ChemAxon
Refractivity 119.38 ChemAxon
Polarizability 44.08 ChemAxon
Rotatable Bond Count 6 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 13.74 ChemAxon
pKa (strongest basic) 9.53 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 5 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • cAMP-dependent protein kinase catalytic subunit alpha : in Human
  • cAMP-dependent protein kinase inhibitor alpha : in Human