ID: ALA5289958

Max Phase: Preclinical

Molecular Formula: C24H26ClF2N3

Molecular Weight: 429.94

Representations

Canonical SMILES:  Fc1ccc(CN2CCCC3(CCN(Cc4cc5ccc(Cl)cc5[nH]4)C3)C2)cc1F

Standard InChI:  InChI=1S/C24H26ClF2N3/c25-19-4-3-18-11-20(28-23(18)12-19)14-30-9-7-24(16-30)6-1-8-29(15-24)13-17-2-5-21(26)22(27)10-17/h2-5,10-12,28H,1,6-9,13-16H2

Standard InChI Key:  JGUJMJSODMVSHV-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: 429.94

Molecular Weight (Monoisotopic): 429.1783

AlogP: 5.59

#Rotatable Bonds: 4

Polar Surface Area: 22.27

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.61

CX LogP: 5.10

CX LogD: 3.84

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.58

Np Likeness Score: -1.51

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