ID: ALA2179093

Max Phase: Preclinical

Molecular Formula: C17H18N4O2

Molecular Weight: 310.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]c(Cc2ccccc2)nc2c1cnn2C1CCOCC1

Standard InChI:  InChI=1S/C17H18N4O2/c22-17-14-11-18-21(13-6-8-23-9-7-13)16(14)19-15(20-17)10-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H,19,20,22)

Standard InChI Key:  HACIQJUXQZLQEN-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: 310.36

Molecular Weight (Monoisotopic): 310.1430

AlogP: 2.06

#Rotatable Bonds: 3

Polar Surface Area: 72.80

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.16

CX Basic pKa: 0.10

CX LogP: 1.09

CX LogD: 1.08

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.80

Np Likeness Score: -1.42

References

1. Verhoest PR, Fonseca KR, Hou X, Proulx-Lafrance C, Corman M, Helal CJ, Claffey MM, Tuttle JB, Coffman KJ, Liu S, Nelson F, Kleiman RJ, Menniti FS, Schmidt CJ, Vanase-Frawley M, Liras S..  (2012)  Design and discovery of 6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one (PF-04447943), a selective brain penetrant PDE9A inhibitor for the treatment of cognitive disorders.,  55  (21): [PMID:22780914] [10.1021/jm3007799]

Source

Source(1):

• Scientific Literature