ID: ALA3786063

Max Phase: Preclinical

Molecular Formula: C16H19N5

Molecular Weight: 281.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1CC[C@H](Nc2ncnc3c2nn2ccccc32)CC1

Standard InChI:  InChI=1S/C16H19N5/c1-11-5-7-12(8-6-11)19-16-15-14(17-10-18-16)13-4-2-3-9-21(13)20-15/h2-4,9-12H,5-8H2,1H3,(H,17,18,19)/t11-,12-

Standard InChI Key:  KXVXHDZDIBASDI-HAQNSBGRSA-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: 281.36

Molecular Weight (Monoisotopic): 281.1640

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: 3.49

CX LogD: 3.49

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.78

Np Likeness Score: -1.34

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