ID: ALA4238315

Max Phase: Preclinical

Molecular Formula: C22H18ClF2NO

Molecular Weight: 385.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1ccc(Cl)cc1)C(F)(F)C(NCc1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C22H18ClF2NO/c23-19-13-11-18(12-14-19)21(27)22(24,25)20(17-9-5-2-6-10-17)26-15-16-7-3-1-4-8-16/h1-14,20,26H,15H2

Standard InChI Key:  CPQYYVZLOMJFSK-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 385.84

Molecular Weight (Monoisotopic): 385.1045

AlogP: 5.69

#Rotatable Bonds: 7

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.98

CX LogP: 6.16

CX LogD: 6.16

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.53

Np Likeness Score: -0.91

References

1. Sowaileh MF, Salyer AE, Roy KK, John JP, Woods JR, Doerksen RJ, Hockerman GH, Colby DA..  (2018)  Agonists of the γ-aminobutyric acid type B (GABAB) receptor derived from β-hydroxy and β-amino difluoromethyl ketones.,  28  (16): [PMID:29657102] [10.1016/j.bmcl.2018.04.003]

Source

Source(1):

• Scientific Literature