Standard InChI: InChI=1S/C18H20N2O4/c1-6-10-15-11-7-13(22-3)14(23-4)8-12(11)20-16(15)9(2)19-17(10)18(21)24-5/h7-8,20H,6H2,1-5H3
Standard InChI Key: NHJRHDMRNNOSLV-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: 328.37
Molecular Weight (Monoisotopic): 328.1423
AlogP: 3.39
#Rotatable Bonds: 4
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: 12.37
CX Basic pKa: 3.80
CX LogP: 2.84
CX LogD: 2.84
Aromatic Rings: 3
Heavy Atoms: 24
QED Weighted: 0.74
Np Likeness Score: 0.17
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]
