5-Methoxy-3-(2-oxo-2-(4-(pyrrolidin-1-yl)piperidin-1-yl)ethyl)benzo[d]oxazol-2(3H)-one

ID: ALA4435384

Chembl Id: CHEMBL4435384

PubChem CID: 155511282

Max Phase: Preclinical

Molecular Formula: C19H25N3O4

Molecular Weight: 359.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2oc(=O)n(CC(=O)N3CCC(N4CCCC4)CC3)c2c1

Standard InChI:  InChI=1S/C19H25N3O4/c1-25-15-4-5-17-16(12-15)22(19(24)26-17)13-18(23)21-10-6-14(7-11-21)20-8-2-3-9-20/h4-5,12,14H,2-3,6-11,13H2,1H3

Standard InChI Key:  SCXCDZFPLWHNTB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4435384

   ---

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: 359.43

Molecular Weight (Monoisotopic): 359.1845

AlogP: 1.69

#Rotatable Bonds: 4

Polar Surface Area: 67.92

Molecular Species: BASE

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.76

CX LogP: 0.59

CX LogD: -1.74

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.83

Np Likeness Score: -1.41

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