ID: ALA5274285

Max Phase: Preclinical

Molecular Formula: C23H24ClF2N3

Molecular Weight: 415.92

Representations

Canonical SMILES:  Fc1ccc(CN2CCCC23CCN(Cc2cc4ccc(Cl)cc4[nH]2)C3)cc1F

Standard InChI:  InChI=1S/C23H24ClF2N3/c24-18-4-3-17-11-19(27-22(17)12-18)14-28-9-7-23(15-28)6-1-8-29(23)13-16-2-5-20(25)21(26)10-16/h2-5,10-12,27H,1,6-9,13-15H2

Standard InChI Key:  RHKLNFPODGBPGC-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: 415.92

Molecular Weight (Monoisotopic): 415.1627

AlogP: 5.34

#Rotatable Bonds: 4

Polar Surface Area: 22.27

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.44

CX LogP: 4.84

CX LogD: 3.77

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.62

Np Likeness Score: -1.33

References

1. 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