ID: ALA3786284

Max Phase: Preclinical

Molecular Formula: C19H21N5

Molecular Weight: 319.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccn2nc3c(NC4C5CC6CC(C5)CC4C6)ncnc3c2c1

Standard InChI:  InChI=1S/C19H21N5/c1-2-4-24-15(3-1)17-18(23-24)19(21-10-20-17)22-16-13-6-11-5-12(8-13)9-14(16)7-11/h1-4,10-14,16H,5-9H2,(H,20,21,22)

Standard InChI Key:  ZRTSMEPGGWNWDK-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: 319.41

Molecular Weight (Monoisotopic): 319.1797

AlogP: 3.51

#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: 3.58

CX LogD: 3.58

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.79

Np Likeness Score: -1.02

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