ID: ALA2326175

Max Phase: Preclinical

Molecular Formula: C23H24FN5

Molecular Weight: 389.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncn(C)n4)cc23)CC1

Standard InChI:  InChI=1S/C23H24FN5/c1-27-11-9-16(10-12-27)21-14-29(19-6-4-18(24)5-7-19)22-8-3-17(13-20(21)22)23-25-15-28(2)26-23/h3-8,13-16H,9-12H2,1-2H3

Standard InChI Key:  QHNXJRSEHMJHRM-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: 389.48

Molecular Weight (Monoisotopic): 389.2016

AlogP: 4.37

#Rotatable Bonds: 3

Polar Surface Area: 38.88

Molecular Species: BASE

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.08

CX LogP: 4.62

CX LogD: 2.93

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -1.19

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