N-(3-chloro-2-methylphenyl)-2-(1-(3,4-difluorobenzyl)-1,8-diazaspiro[4.5]decan-8-yl)acetamide

ID: ALA5290749

Chembl Id: CHEMBL5290749

Max Phase: Preclinical

Molecular Formula: C24H28ClF2N3O

Molecular Weight: 447.96

Names and Identifiers

Canonical SMILES:  Cc1c(Cl)cccc1NC(=O)CN1CCC2(CCCN2Cc2ccc(F)c(F)c2)CC1

Standard InChI:  InChI=1S/C24H28ClF2N3O/c1-17-19(25)4-2-5-22(17)28-23(31)16-29-12-9-24(10-13-29)8-3-11-30(24)15-18-6-7-20(26)21(27)14-18/h2,4-7,14H,3,8-13,15-16H2,1H3,(H,28,31)

Standard InChI Key:  GYHRANYJOBNLHW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5290749

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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: 447.96

Molecular Weight (Monoisotopic): 447.1889

AlogP: 5.00

#Rotatable Bonds: 5

Polar Surface Area: 35.58

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.37

CX Basic pKa: 8.55

CX LogP: 4.59

CX LogD: 3.40

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.70

Np Likeness Score: -1.91

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