ID: ALA5187574

Max Phase: Preclinical

Molecular Formula: C21H19ClFN3

Molecular Weight: 367.86

Representations

Canonical SMILES:  Fc1ccc(-c2ccc3nc(Cl)nc(N[C@@H]4C[C@H]5CC[C@@H]4C5)c3c2)cc1

Standard InChI:  InChI=1S/C21H19ClFN3/c22-21-25-18-8-5-14(13-3-6-16(23)7-4-13)11-17(18)20(26-21)24-19-10-12-1-2-15(19)9-12/h3-8,11-12,15,19H,1-2,9-10H2,(H,24,25,26)/t12-,15+,19+/m0/s1

Standard InChI Key:  DLRJUDWHDLUPQP-IOHHAYIISA-N

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

Properties

Molecular Weight: 367.86

Molecular Weight (Monoisotopic): 367.1252

AlogP: 5.69

#Rotatable Bonds: 3

Polar Surface Area: 37.81

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.34

CX LogP: 5.73

CX LogD: 5.73

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: -0.87

References

1. Huszár J, Petró JL, Hadady Z, Bobok AÁ, Sághy K, Halász AS, Hornyánszky G, Román V, Greiner I, Éles J..  (2022)  6-Aryl-quinazolines as novel GABA_B receptor positive allosteric modulators.,  67  [PMID:35367591] [10.1016/j.bmcl.2022.128714]

Source

Source(1):

• Scientific Literature