ID: ALA3785407

Max Phase: Preclinical

Molecular Formula: C15H19N5

Molecular Weight: 269.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](Nc1ncnc2c1nn1ccccc21)C(C)(C)C

Standard InChI:  InChI=1S/C15H19N5/c1-10(15(2,3)4)18-14-13-12(16-9-17-14)11-7-5-6-8-20(11)19-13/h5-10H,1-4H3,(H,16,17,18)/t10-/m1/s1

Standard InChI Key:  COFRNOOALHPCJT-SNVBAGLBSA-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: 269.35

Molecular Weight (Monoisotopic): 269.1640

AlogP: 3.12

#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: 0.74

CX LogP: 3.45

CX LogD: 3.45

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.78

Np Likeness Score: -1.18

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