N-(3-chloro-2-methylphenyl)-2-(1-(3,4-difluorobenzyl)-1,7-diazaspiro[4.4]nonan-7-yl)acetamide

ID: ALA5288366

Chembl Id: CHEMBL5288366

Max Phase: Preclinical

Molecular Formula: C23H26ClF2N3O

Molecular Weight: 433.93

Names and Identifiers

Canonical SMILES:  Cc1c(Cl)cccc1NC(=O)CN1CCC2(CCCN2Cc2ccc(F)c(F)c2)C1

Standard InChI:  InChI=1S/C23H26ClF2N3O/c1-16-18(24)4-2-5-21(16)27-22(30)14-28-11-9-23(15-28)8-3-10-29(23)13-17-6-7-19(25)20(26)12-17/h2,4-7,12H,3,8-11,13-15H2,1H3,(H,27,30)

Standard InChI Key:  QXQOZVSPURYOAI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5288366

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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

Calculated Properties

Molecular Weight: 433.93

Molecular Weight (Monoisotopic): 433.1732

AlogP: 4.61

#Rotatable Bonds: 5

Polar Surface Area: 35.58

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.37

CX Basic pKa: 7.60

CX LogP: 4.53

CX LogD: 4.12

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.75

Np Likeness Score: -1.82

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