ID: ALA2325927

Max Phase: Preclinical

Molecular Formula: C23H25N5

Molecular Weight: 371.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCC(c2cn(-c3ccncc3)c3ccc(-c4ccnn4C)cc23)CC1

Standard InChI:  InChI=1S/C23H25N5/c1-26-13-8-17(9-14-26)21-16-28(19-5-10-24-11-6-19)23-4-3-18(15-20(21)23)22-7-12-25-27(22)2/h3-7,10-12,15-17H,8-9,13-14H2,1-2H3

Standard InChI Key:  MBFSQZAMVIHRPT-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: 371.49

Molecular Weight (Monoisotopic): 371.2110

AlogP: 4.24

#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: 9.12

CX LogP: 3.22

CX LogD: 1.13

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.54

Np Likeness Score: -1.06

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