Standard InChI: InChI=1S/C16H10N4/c1-2-4-11-9(3-1)14-13(19-11)8-18-15-10-5-6-17-7-12(10)20-16(14)15/h1-8,19-20H
Standard InChI Key: RZXWKGHDRQNABH-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: 258.28
Molecular Weight (Monoisotopic): 258.0905
AlogP: 3.75
#Rotatable Bonds: 0
Polar Surface Area: 57.36
Molecular Species: NEUTRAL
HBA: 2
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 4
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 8.98
CX Basic pKa: 5.23
CX LogP: 2.16
CX LogD: 2.15
Aromatic Rings: 5
Heavy Atoms: 20
QED Weighted: 0.44
Np Likeness Score: 0.15
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]
