ID: ALA5209272

Max Phase: Preclinical

Molecular Formula: C26H33N5O3

Molecular Weight: 463.58

Representations

Canonical SMILES:  COc1cccc(N2CCN(CC3CCN(c4ncnc5cc(OC)c(OC)cc45)C3)CC2)c1

Standard InChI:  InChI=1S/C26H33N5O3/c1-32-21-6-4-5-20(13-21)30-11-9-29(10-12-30)16-19-7-8-31(17-19)26-22-14-24(33-2)25(34-3)15-23(22)27-18-28-26/h4-6,13-15,18-19H,7-12,16-17H2,1-3H3

Standard InChI Key:  KFFGUGWWBZZWNO-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: 463.58

Molecular Weight (Monoisotopic): 463.2583

AlogP: 3.30

#Rotatable Bonds: 7

Polar Surface Area: 63.19

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.39

CX LogP: 3.48

CX LogD: 2.44

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.53

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