ID: ALA5199182

Max Phase: Preclinical

Molecular Formula: C26H30F3N5O2

Molecular Weight: 501.55

Representations

Canonical SMILES:  COc1cc2ncnc(N3CCC(CN4CCN(c5cccc(C(F)(F)F)c5)CC4)C3)c2cc1OC

Standard InChI:  InChI=1S/C26H30F3N5O2/c1-35-23-13-21-22(14-24(23)36-2)30-17-31-25(21)34-7-6-18(16-34)15-32-8-10-33(11-9-32)20-5-3-4-19(12-20)26(27,28)29/h3-5,12-14,17-18H,6-11,15-16H2,1-2H3

Standard InChI Key:  GCFBAQLBLLIFNB-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: 501.55

Molecular Weight (Monoisotopic): 501.2352

AlogP: 4.31

#Rotatable Bonds: 6

Polar Surface Area: 53.96

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.38

CX LogP: 4.51

CX LogD: 3.49

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.50

Np Likeness Score: -1.52

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