ID: ALA5269516

Max Phase: Preclinical

Molecular Formula: C31H28FN5O4

Molecular Weight: 553.59

Representations

Canonical SMILES:  Cc1ccc2c(=O)n(-c3ccc4cnn(CC[18F])c4c3)c(CCN3C(=O)c4cccc(OC(C)C)c4C3=O)nc2c1

Standard InChI:  InChI=1S/C31H28FN5O4/c1-18(2)41-26-6-4-5-23-28(26)31(40)35(29(23)38)13-11-27-34-24-15-19(3)7-10-22(24)30(39)37(27)21-9-8-20-17-33-36(14-12-32)25(20)16-21/h4-10,15-18H,11-14H2,1-3H3/i32-1

Standard InChI Key:  OPSIWJQMKSUTMK-ZPJBFSETSA-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: 553.59

Molecular Weight (Monoisotopic): 553.2125

AlogP: 4.64

#Rotatable Bonds: 8

Polar Surface Area: 99.32

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.31

CX LogP: 4.29

CX LogD: 4.29

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.26

Np Likeness Score: -1.54

References

1. Sun J, Xiao Z, Haider A, Gebhard C, Xu H, Luo HB, Zhang HT, Josephson L, Wang L, Liang SH..  (2021)  Advances in Cyclic Nucleotide Phosphodiesterase-Targeted PET Imaging and Drug Discovery.,  64  (11.0): [PMID:34042442] [10.1021/acs.jmedchem.1c00115]

2. Amin HS, Parikh PK, Ghate MD..  (2021)  Medicinal chemistry strategies for the development of phosphodiesterase 10A (PDE10A) inhibitors - An update of recent progress.,  214  [PMID:33581555] [10.1016/j.ejmech.2021.113155]

Source

Source(1):

• Scientific Literature