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

ID: ALA4551565

Chembl Id: CHEMBL4551565

PubChem CID: 155555428

Max Phase: Preclinical

Molecular Formula: C18H23N3O3

Molecular Weight: 329.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cn1c(=O)oc2ccccc21)N1CCC(N2CCCC2)CC1

Standard InChI:  InChI=1S/C18H23N3O3/c22-17(13-21-15-5-1-2-6-16(15)24-18(21)23)20-11-7-14(8-12-20)19-9-3-4-10-19/h1-2,5-6,14H,3-4,7-13H2

Standard InChI Key:  GSDYVXNFXDPEEM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4551565

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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: 329.40

Molecular Weight (Monoisotopic): 329.1739

AlogP: 1.68

#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: 9.76

CX LogP: 0.75

CX LogD: -1.58

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.86

Np Likeness Score: -1.60

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