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

ID: ALA4473633

Chembl Id: CHEMBL4473633

PubChem CID: 155536531

Max Phase: Preclinical

Molecular Formula: C16H21N3O3

Molecular Weight: 303.36

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H21N3O3/c1-17(2)12-7-9-18(10-8-12)15(20)11-19-13-5-3-4-6-14(13)22-16(19)21/h3-6,12H,7-11H2,1-2H3

Standard InChI Key:  DAUIVAGEFUUHIE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4473633

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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: 303.36

Molecular Weight (Monoisotopic): 303.1583

AlogP: 1.15

#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: 9.68

CX LogP: 0.34

CX LogD: -1.92

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.85

Np Likeness Score: -1.78

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