ID: ALA5268340

Max Phase: Preclinical

Molecular Formula: C26H24FN5O3

Molecular Weight: 473.51

Representations

Canonical SMILES:  CC([18F])C(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1

Standard InChI:  InChI=1S/C26H24FN5O3/c1-16(27)26(34)32-14-10-17(11-15-32)22-25(29-13-12-28-22)35-19-8-6-18(7-9-19)23(33)24-30-20-4-2-3-5-21(20)31-24/h2-9,12-13,16-17H,10-11,14-15H2,1H3,(H,30,31)/i27-1

Standard InChI Key:  NWONINZVPVTBGN-FMLNDMEQSA-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: 473.51

Molecular Weight (Monoisotopic): 473.1863

AlogP: 4.44

#Rotatable Bonds: 6

Polar Surface Area: 101.07

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.99

CX Basic pKa: 3.12

CX LogP: 3.24

CX LogD: 3.23

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.42

Np Likeness Score: -1.02

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