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

ID: ALA4451877

Chembl Id: CHEMBL4451877

PubChem CID: 155522082

Max Phase: Preclinical

Molecular Formula: C18H23N3O4

Molecular Weight: 345.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cn1c(=O)oc2ccccc21)N1CCC(N2CCOCC2)CC1

Standard InChI:  InChI=1S/C18H23N3O4/c22-17(13-21-15-3-1-2-4-16(15)25-18(21)23)20-7-5-14(6-8-20)19-9-11-24-12-10-19/h1-4,14H,5-13H2

Standard InChI Key:  ZMUJRYQNZFFKPP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4451877

   ---

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: 345.40

Molecular Weight (Monoisotopic): 345.1689

AlogP: 0.92

#Rotatable Bonds: 3

Polar Surface Area: 67.92

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.42

CX LogP: 0.12

CX LogD: -0.19

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.83

Np Likeness Score: -1.77

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