ID: ALA3786116

Max Phase: Preclinical

Molecular Formula: C15H15F2N5

Molecular Weight: 303.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  FC1(F)CCC(Nc2ncnc3c2nn2ccccc32)CC1

Standard InChI:  InChI=1S/C15H15F2N5/c16-15(17)6-4-10(5-7-15)20-14-13-12(18-9-19-14)11-3-1-2-8-22(11)21-13/h1-3,8-10H,4-7H2,(H,18,19,20)

Standard InChI Key:  UXRMWQYSPUWNGP-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: 303.32

Molecular Weight (Monoisotopic): 303.1296

AlogP: 3.27

#Rotatable Bonds: 2

Polar Surface Area: 55.11

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.75

CX LogP: 2.69

CX LogD: 2.69

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.79

Np Likeness Score: -1.21

References

1. Felts AS, Rodriguez AL, Morrison RD, Venable DF, Blobaum AL, Byers FW, Daniels JS, Niswender CM, Jones CK, Conn PJ, Lindsley CW, Emmitte KA..  (2016)  N-Alkylpyrido[1',2':1,5]pyrazolo-[4,3-d]pyrimidin-4-amines: A new series of negative allosteric modulators of mGlu1/5 with CNS exposure in rodents.,  26  (8): [PMID:26988308] [10.1016/j.bmcl.2016.03.026]

Source

Source(1):

• Scientific Literature