ID: ALA3975978

Max Phase: Preclinical

Molecular Formula: C23H21F3N4O3

Molecular Weight: 458.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cn(-c2ccc3n(c2=O)CCN([C@@H]2CC[C@H]2Oc2ccccc2C(F)(F)F)C3=O)cn1

Standard InChI:  InChI=1S/C23H21F3N4O3/c1-14-12-28(13-27-14)17-6-7-18-22(32)29(10-11-30(18)21(17)31)16-8-9-20(16)33-19-5-3-2-4-15(19)23(24,25)26/h2-7,12-13,16,20H,8-11H2,1H3/t16-,20-/m1/s1

Standard InChI Key:  XFUCEQUGDGIWEL-OXQOHEQNSA-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: 458.44

Molecular Weight (Monoisotopic): 458.1566

AlogP: 3.43

#Rotatable Bonds: 4

Polar Surface Area: 69.36

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.83

CX LogP: 2.34

CX LogD: 2.34

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.60

Np Likeness Score: -0.55

References

1.  (2015)  Substituted pyrido[1,2-a]pyrazines for the treatment of neurodegenerative and neurological disorders, 

Source

Source(1):

• BindingDB Database