ID: ALA2206454

Max Phase: Preclinical

Molecular Formula: C22H23ClF2N4O

Molecular Weight: 432.90

Molecule Type: Small molecule

Representations

Canonical SMILES:  [11CH3]Oc1cc(F)cc(F)c1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1

Standard InChI:  InChI=1S/C22H23ClF2N4O/c1-30-18-12-15(24)11-16(25)20(18)14-4-7-28(8-5-14)17-6-9-29-19(10-13-2-3-13)26-27-22(29)21(17)23/h6,9,11-14H,2-5,7-8,10H2,1H3/i1-1

Standard InChI Key:  XLLJAPMXDNKGQJ-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: 432.90

Molecular Weight (Monoisotopic): 432.1528

AlogP: 5.01

#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: 2.23

CX LogP: 4.00

CX LogD: 4.00

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.57

Np Likeness Score: -1.19

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