5-chloro-3-(2-(4-ethylphenyl)-2-oxoethyl)-3-hydroxyindolin-2-one

ID: ALA4463055

Chembl Id: CHEMBL4463055

PubChem CID: 3150797

Max Phase: Preclinical

Molecular Formula: C18H16ClNO3

Molecular Weight: 329.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1ccc(C(=O)CC2(O)C(=O)Nc3ccc(Cl)cc32)cc1

Standard InChI:  InChI=1S/C18H16ClNO3/c1-2-11-3-5-12(6-4-11)16(21)10-18(23)14-9-13(19)7-8-15(14)20-17(18)22/h3-9,23H,2,10H2,1H3,(H,20,22)

Standard InChI Key:  RMJYSBLIVDSWHW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4463055

   5-chloro-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1,3-dihydro-2H-indol-2-one

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: 329.78

Molecular Weight (Monoisotopic): 329.0819

AlogP: 3.32

#Rotatable Bonds: 4

Polar Surface Area: 66.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.48

CX Basic pKa: ┄

CX LogP: 3.46

CX LogD: 3.46

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.85

Np Likeness Score: -0.46

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