Standard InChI: InChI=1S/C19H22N2O4/c1-6-11-16-12-8-14(23-4)15(24-5)9-13(12)21-17(16)10(3)20-18(11)19(22)25-7-2/h8-9,21H,6-7H2,1-5H3
Standard InChI Key: YIJHOBQVCMYCNA-UHFFFAOYSA-N
Associated Targets(Human)
GABA receptor alpha-1 subunit 399 Activities
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GABA receptor alpha-2 subunit 271 Activities
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GABA receptor alpha-3 subunit 187 Activities
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GABA receptor alpha-5 subunit 699 Activities
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GABA receptor alpha-6 subunit 26 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type:
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 342.40
Molecular Weight (Monoisotopic): 342.1580
AlogP: 3.78
#Rotatable Bonds: 5
Polar Surface Area: 73.44
Molecular Species: NEUTRAL
HBA: 5
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.36
CX Basic pKa: 3.79
CX LogP: 3.19
CX LogD: 3.19
Aromatic Rings: 3
Heavy Atoms: 25
QED Weighted: 0.71
Np Likeness Score: 0.02
References
1.Beato A, Gori A, Boucherle B, Peuchmaur M, Haudecoeur R.. (2021) β-Carboline as a Privileged Scaffold for Multitarget Strategies in Alzheimer's Disease Therapy., 64 (3.0):[PMID:33528252][10.1021/acs.jmedchem.0c01887]
