ID: ALA5209344

Max Phase: Preclinical

Molecular Formula: C21H23F2N3O

Molecular Weight: 371.43

Representations

Canonical SMILES:  Cn1ncc2cc(CN3CCC(OCc4ccc(F)c(F)c4)CC3)ccc21

Standard InChI:  InChI=1S/C21H23F2N3O/c1-25-21-5-3-15(10-17(21)12-24-25)13-26-8-6-18(7-9-26)27-14-16-2-4-19(22)20(23)11-16/h2-5,10-12,18H,6-9,13-14H2,1H3

Standard InChI Key:  RTCBVXFDQGRSDA-UHFFFAOYSA-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: 371.43

Molecular Weight (Monoisotopic): 371.1809

AlogP: 4.03

#Rotatable Bonds: 5

Polar Surface Area: 30.29

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.60

CX LogP: 3.33

CX LogD: 2.11

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.68

Np Likeness Score: -1.73

References

1. Tolentino KT, Mashinson V, Vadukoot AK, Hopkins CR..  (2022)  Discovery and characterization of benzyloxy piperidine based dopamine 4 receptor antagonists.,  61  [PMID:35151866] [10.1016/j.bmcl.2022.128615]

2. Tolentino KT, Mashinson V, Sharma MK, Chhonker YS, Murry DJ, Hopkins CR..  (2022)  From dopamine 4 to sigma 1: Synthesis, SAR and biological characterization of a piperidine scaffold of σ1 modulators.,  244  [PMID:36283180] [10.1016/j.ejmech.2022.114840]

Source

Source(1):

• Scientific Literature