ID: ALA5197377

Max Phase: Preclinical

Molecular Formula: C25H29Cl2N5O2

Molecular Weight: 502.45

Representations

Canonical SMILES:  COc1cc2ncnc(N3CCC(CN4CCN(c5ccc(Cl)c(Cl)c5)CC4)C3)c2cc1OC

Standard InChI:  InChI=1S/C25H29Cl2N5O2/c1-33-23-12-19-22(13-24(23)34-2)28-16-29-25(19)32-6-5-17(15-32)14-30-7-9-31(10-8-30)18-3-4-20(26)21(27)11-18/h3-4,11-13,16-17H,5-10,14-15H2,1-2H3

Standard InChI Key:  MAFLNVHJDUAFEQ-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: 502.45

Molecular Weight (Monoisotopic): 501.1698

AlogP: 4.60

#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: 8.28

CX LogP: 4.84

CX LogD: 3.90

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.49

Np Likeness Score: -1.50

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