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

ID: ALA4531061

Chembl Id: CHEMBL4531061

PubChem CID: 155546252

Max Phase: Preclinical

Molecular Formula: C18H25N3O3

Molecular Weight: 331.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)C1CCN(C(=O)Cn2c(=O)oc3ccccc32)CC1

Standard InChI:  InChI=1S/C18H25N3O3/c1-3-19(4-2)14-9-11-20(12-10-14)17(22)13-21-15-7-5-6-8-16(15)24-18(21)23/h5-8,14H,3-4,9-13H2,1-2H3

Standard InChI Key:  CILYIMYAEJASRN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4531061

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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: 331.42

Molecular Weight (Monoisotopic): 331.1896

AlogP: 1.93

#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: 1.05

CX LogD: -1.70

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.84

Np Likeness Score: -1.91

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