3-(2-(4-(Diethylamino)piperidin-1-yl)-2-oxoethyl)-5-fluorobenzo[d]oxazol-2(3H)-one

ID: ALA4469115

Chembl Id: CHEMBL4469115

PubChem CID: 155533980

Max Phase: Preclinical

Molecular Formula: C18H24FN3O3

Molecular Weight: 349.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)C1CCN(C(=O)Cn2c(=O)oc3ccc(F)cc32)CC1

Standard InChI:  InChI=1S/C18H24FN3O3/c1-3-20(4-2)14-7-9-21(10-8-14)17(23)12-22-15-11-13(19)5-6-16(15)25-18(22)24/h5-6,11,14H,3-4,7-10,12H2,1-2H3

Standard InChI Key:  MPMOXXJLTCMDGF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4469115

   ---

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: 349.41

Molecular Weight (Monoisotopic): 349.1802

AlogP: 2.07

#Rotatable Bonds: 5

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: 10.23

CX LogP: 1.20

CX LogD: -1.55

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.83

Np Likeness Score: -2.11

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