8-benzoyl-2-(3-chlorobenzyl)-2,8-diazaspiro[4.5]decan-1-one

ID: ALA5208733

PubChem CID: 168294710

Max Phase: Preclinical

Molecular Formula: C22H23ClN2O2

Molecular Weight: 382.89

Names and Identifiers

Canonical SMILES:  O=C(c1ccccc1)N1CCC2(CC1)CCN(Cc1cccc(Cl)c1)C2=O

Standard InChI:  InChI=1S/C22H23ClN2O2/c23-19-8-4-5-17(15-19)16-25-14-11-22(21(25)27)9-12-24(13-10-22)20(26)18-6-2-1-3-7-18/h1-8,15H,9-14,16H2

Standard InChI Key:  KYLCTBFFZMCLNT-UHFFFAOYSA-N

Molfile:  

 
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    3.3146    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918   -1.7589    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA5208733

   ---

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: 382.89

Molecular Weight (Monoisotopic): 382.1448

AlogP: 3.99

#Rotatable Bonds: 3

Polar Surface Area: 40.62

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.40

CX LogD: 3.40

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.80

Np Likeness Score: -1.38

References

1. Niu A, Lin L, Zhang D, Jiang K, Weng D, Zhou W, Wang J..  (2022)  Discovery of novel 2,8-diazaspiro[4.5]decan-1-one derivatives as potent RIPK1 kinase inhibitors.,  59  [PMID:35228069] [10.1016/j.bmc.2022.116686]

Source

Source(1):

• Scientific Literature