2-(5-ethyl-1,3-benzoxazol-2-yl)-4-[(E)-[(2-hydroxy-3-methylphenyl)methylidene]amino]phenol

ID: ALA5274956

Chembl Id: CHEMBL5274956

Max Phase: Preclinical

Molecular Formula: C23H20N2O3

Molecular Weight: 372.42

Names and Identifiers

Canonical SMILES:  CCc1ccc2oc(-c3cc(/N=C/c4cccc(C)c4O)ccc3O)nc2c1

Standard InChI:  InChI=1S/C23H20N2O3/c1-3-15-7-10-21-19(11-15)25-23(28-21)18-12-17(8-9-20(18)26)24-13-16-6-4-5-14(2)22(16)27/h4-13,26-27H,3H2,1-2H3/b24-13+

Standard InChI Key:  ZWFLDUOEZJJQLJ-ZMOGYAJESA-N

Alternative Forms

1. Parent:

   

   ALA5274956

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 372.42

Molecular Weight (Monoisotopic): 372.1474

AlogP: 5.53

#Rotatable Bonds: 4

Polar Surface Area: 78.85

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.79

CX Basic pKa: 2.02

CX LogP: 6.08

CX LogD: 5.38

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.46

Np Likeness Score: -1.09

References

1. Fu S, Zheng Q, Zhang D, Lin C, Ouyang L, Zhang J, Chen L..  (2022)  Medicinal chemistry strategies targeting PRMT5 for cancer therapy.,  244  [PMID:36274274] [10.1016/j.ejmech.2022.114842]

Source

Source(1):

• Scientific Literature