ID: ALA3786777

Max Phase: Preclinical

Molecular Formula: C14H15N5

Molecular Weight: 253.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](Nc1ncnc2c1nn1ccccc21)C1CC1

Standard InChI:  InChI=1S/C14H15N5/c1-9(10-5-6-10)17-14-13-12(15-8-16-14)11-4-2-3-7-19(11)18-13/h2-4,7-10H,5-6H2,1H3,(H,15,16,17)/t9-/m1/s1

Standard InChI Key:  VUIKGURXLCYPIJ-SECBINFHSA-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: 253.31

Molecular Weight (Monoisotopic): 253.1327

AlogP: 2.49

#Rotatable Bonds: 3

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: 2.61

CX LogD: 2.61

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.78

Np Likeness Score: -1.30

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