ID: ALA5198889

Max Phase: Preclinical

Molecular Formula: C19H18N6

Molecular Weight: 330.39

Representations

Canonical SMILES:  c1cc(N2CCN(c3cccc4cn[nH]c34)CC2)c2ncncc2c1

Standard InChI:  InChI=1S/C19H18N6/c1-3-14-11-20-13-21-18(14)16(5-1)24-7-9-25(10-8-24)17-6-2-4-15-12-22-23-19(15)17/h1-6,11-13H,7-10H2,(H,22,23)

Standard InChI Key:  PGUXDJSNMWQQLR-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 330.39

Molecular Weight (Monoisotopic): 330.1593

AlogP: 2.83

#Rotatable Bonds: 2

Polar Surface Area: 60.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.08

CX Basic pKa: 3.17

CX LogP: 2.59

CX LogD: 2.59

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.61

Np Likeness Score: -1.36

References

1. Zagórska A, Bucki A, Partyka A, Jastrzębska-Więsek M, Siwek A, Głuch-Lutwin M, Mordyl B, Jaromin A, Walczak M, Wesołowska A, Kołaczkowski M..  (2022)  Design, synthesis, and behavioral evaluation of dual-acting compounds as phosphodiesterase type 10A (PDE10A) inhibitors and serotonin ligands targeting neuropsychiatric symptoms in dementia.,  233  [PMID:35248836] [10.1016/j.ejmech.2022.114218]

Source

Source(1):

• Scientific Literature