ID: ALA3746344

Max Phase: Preclinical

Molecular Formula: C20H18FN3O2

Molecular Weight: 351.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1c2cc(COc3ccccc3)nn2CCCN1c1ccc(F)cc1

Standard InChI:  InChI=1S/C20H18FN3O2/c21-15-7-9-17(10-8-15)23-11-4-12-24-19(20(23)25)13-16(22-24)14-26-18-5-2-1-3-6-18/h1-3,5-10,13H,4,11-12,14H2

Standard InChI Key:  CAWROKQLIKIEEA-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: 351.38

Molecular Weight (Monoisotopic): 351.1383

AlogP: 3.65

#Rotatable Bonds: 4

Polar Surface Area: 47.36

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.55

CX LogP: 2.96

CX LogD: 2.96

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.72

Np Likeness Score: -1.60

References

1. Conde-Ceide S, Alcázar J, Alonso de Diego SA, López S, Martín-Martín ML, Martínez-Viturro CM, Pena MA, Tong HM, Lavreysen H, Mackie C, Bridges TM, Daniels JS, Niswender CM, Jones CK, Macdonald GJ, Steckler T, Conn PJ, Stauffer SR, Lindsley CW, Bartolomé-Nebreda JM..  (2016)  Preliminary investigation of 6,7-dihydropyrazolo[1,5-a]pyrazin-4-one derivatives as a novel series of mGlu5 receptor positive allosteric modulators with efficacy in preclinical models of schizophrenia.,  26  (2): [PMID:26684851] [10.1016/j.bmcl.2015.11.098]

Source

Source(1):

• Scientific Literature