3-(2-([1,4'-Bipiperidin]-1'-yl)-2-oxoethyl)benzo[d]oxazol-2(3H)-one

ID: ALA4450033

Chembl Id: CHEMBL4450033

PubChem CID: 20949190

Max Phase: Preclinical

Molecular Formula: C19H25N3O3

Molecular Weight: 343.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cn1c(=O)oc2ccccc21)N1CCC(N2CCCCC2)CC1

Standard InChI:  InChI=1S/C19H25N3O3/c23-18(14-22-16-6-2-3-7-17(16)25-19(22)24)21-12-8-15(9-13-21)20-10-4-1-5-11-20/h2-3,6-7,15H,1,4-5,8-14H2

Standard InChI Key:  ZYXSTFDPOVVQDO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4450033

   3-(2-{[1,4'-Bipiperidin]-1'-YL}-2-oxoethyl)-2,3-dihydro-1,3-benzoxazol-2-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 343.43

Molecular Weight (Monoisotopic): 343.1896

AlogP: 2.07

#Rotatable Bonds: 3

Polar Surface Area: 58.69

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.62

CX LogP: 1.19

CX LogD: -1.01

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.86

Np Likeness Score: -1.55

References

1. Yang L, Liu Y, Fan M, Zhu G, Jin H, Liang J, Liu Z, Huang Z, Zhang L..  (2019)  Identification and characterization of benzo[d]oxazol-2(3H)-one derivatives as the first potent and selective small-molecule inhibitors of chromodomain protein CDYL.,  182  [PMID:31494467] [10.1016/j.ejmech.2019.111656]

Source

Source(1):

• Scientific Literature