ID: ALA4571892

Max Phase: Preclinical

Molecular Formula: C23H18FN3O2

Molecular Weight: 387.41

Molecule Type: Unknown

Representations

Canonical SMILES:  C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@H](C)c1c(C(=O)OCC)ncn1-2

Standard InChI:  InChI=1S/C23H18FN3O2/c1-4-15-10-11-19-17(12-15)20(16-8-6-7-9-18(16)24)26-14(3)22-21(23(28)29-5-2)25-13-27(19)22/h1,6-14H,5H2,2-3H3/t14-/m1/s1

Standard InChI Key:  NGYKELBMVXBFSM-CQSZACIVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 387.41

Molecular Weight (Monoisotopic): 387.1383

AlogP: 4.08

#Rotatable Bonds: 3

Polar Surface Area: 56.48

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.69

CX LogP: 4.36

CX LogD: 4.36

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: -0.94

References

1. Maramai S, Benchekroun M, Ward SE, Atack JR..  (2020)  Subtype Selective γ-Aminobutyric Acid Type A Receptor (GABA_AR) Modulators Acting at the Benzodiazepine Binding Site: An Update.,  63  (7): [PMID:31738537] [10.1021/acs.jmedchem.9b01312]

Source

Source(1):

• Scientific Literature