ID: ALA2325930

Max Phase: Preclinical

Molecular Formula: C25H24FN3

Molecular Weight: 385.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ccncc4)cc23)CC1

Standard InChI:  InChI=1S/C25H24FN3/c1-28-14-10-19(11-15-28)24-17-29(22-5-3-21(26)4-6-22)25-7-2-20(16-23(24)25)18-8-12-27-13-9-18/h2-9,12-13,16-17,19H,10-11,14-15H2,1H3

Standard InChI Key:  OPAXWXXUTHBWEX-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 385.49

Molecular Weight (Monoisotopic): 385.1954

AlogP: 5.64

#Rotatable Bonds: 3

Polar Surface Area: 21.06

Molecular Species: BASE

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.12

CX LogP: 5.01

CX LogD: 3.30

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.45

Np Likeness Score: -0.92

References

1. Jørgensen M, Jørgensen PN, Christoffersen CT, Jensen KG, Balle T, Bang-Andersen B..  (2013)  Discovery of novel α₁-adrenoceptor ligands based on the antipsychotic sertindole suitable for labeling as PET ligands.,  21  (1): [PMID:23218776] [10.1016/j.bmc.2012.10.049]

Source

Source(1):

• Scientific Literature