ID: ALA5200311

Max Phase: Preclinical

Molecular Formula: C21H23N3O2

Molecular Weight: 349.43

Representations

Canonical SMILES:  O=C(c1cccnc1)N1CCC2(CC1)CCN(Cc1ccccc1)C2=O

Standard InChI:  InChI=1S/C21H23N3O2/c25-19(18-7-4-11-22-15-18)23-12-8-21(9-13-23)10-14-24(20(21)26)16-17-5-2-1-3-6-17/h1-7,11,15H,8-10,12-14,16H2

Standard InChI Key:  KYLCLILVRFCQFH-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: 349.43

Molecular Weight (Monoisotopic): 349.1790

AlogP: 2.74

#Rotatable Bonds: 3

Polar Surface Area: 53.51

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.61

CX LogP: 1.57

CX LogD: 1.57

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.86

Np Likeness Score: -1.21

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