ID: ALA3747522

Max Phase: Preclinical

Molecular Formula: C18H15FN4O2

Molecular Weight: 338.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1c2cc(COc3ccccn3)nn2CCN1c1ccc(F)cc1

Standard InChI:  InChI=1S/C18H15FN4O2/c19-13-4-6-15(7-5-13)22-9-10-23-16(18(22)24)11-14(21-23)12-25-17-3-1-2-8-20-17/h1-8,11H,9-10,12H2

Standard InChI Key:  ZCRSCDRPLPELFZ-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: 338.34

Molecular Weight (Monoisotopic): 338.1179

AlogP: 2.66

#Rotatable Bonds: 4

Polar Surface Area: 60.25

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.86

CX LogP: 2.27

CX LogD: 2.27

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.73

Np Likeness Score: -1.96

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