ID: ALA5272689

Max Phase: Preclinical

Molecular Formula: C24H28F3N3O

Molecular Weight: 431.50

Representations

Canonical SMILES:  Cc1cc(NC(=O)CN2CCC3(CCCN(Cc4ccc(F)c(F)c4)C3)C2)ccc1F

Standard InChI:  InChI=1S/C24H28F3N3O/c1-17-11-19(4-6-20(17)25)28-23(31)14-30-10-8-24(16-30)7-2-9-29(15-24)13-18-3-5-21(26)22(27)12-18/h3-6,11-12H,2,7-10,13-16H2,1H3,(H,28,31)

Standard InChI Key:  WLNCDWOGRLAGPA-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: 431.50

Molecular Weight (Monoisotopic): 431.2184

AlogP: 4.34

#Rotatable Bonds: 5

Polar Surface Area: 35.58

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.74

CX Basic pKa: 7.94

CX LogP: 4.32

CX LogD: 3.66

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.77

Np Likeness Score: -1.93

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