ID: ALA2206455

Max Phase: Preclinical

Molecular Formula: C23H23F5N4O

Molecular Weight: 466.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  [11CH3]Oc1c(F)ccc(F)c1C1CCN(c2ccn3c(CC4CC4)nnc3c2C(F)(F)F)CC1

Standard InChI:  InChI=1S/C23H23F5N4O/c1-33-21-16(25)5-4-15(24)19(21)14-6-9-31(10-7-14)17-8-11-32-18(12-13-2-3-13)29-30-22(32)20(17)23(26,27)28/h4-5,8,11,13-14H,2-3,6-7,9-10,12H2,1H3/i1-1

Standard InChI Key:  AREDGFWKVCUPTH-BJUDXGSMSA-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: 466.45

Molecular Weight (Monoisotopic): 466.1792

AlogP: 5.37

#Rotatable Bonds: 5

Polar Surface Area: 42.66

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.19

CX LogP: 4.28

CX LogD: 4.28

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.47

Np Likeness Score: -1.01

References

1. Andrés JI, Alcázar J, Cid JM, De Angelis M, Iturrino L, Langlois X, Lavreysen H, Trabanco AA, Celen S, Bormans G..  (2012)  Synthesis, evaluation, and radiolabeling of new potent positive allosteric modulators of the metabotropic glutamate receptor 2 as potential tracers for positron emission tomography imaging.,  55  (20): [PMID:22992024] [10.1021/jm300912k]

Source

Source(1):

• Scientific Literature