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

ID: ALA5267041

Chembl Id: CHEMBL5267041

Max Phase: Preclinical

Molecular Formula: C22H18N2O4

Molecular Weight: 374.40

Names and Identifiers

Canonical SMILES:  COc1cccc(/C=N/c2ccc(O)c(-c3nc4cc(C)ccc4o3)c2)c1O

Standard InChI:  InChI=1S/C22H18N2O4/c1-13-6-9-19-17(10-13)24-22(28-19)16-11-15(7-8-18(16)25)23-12-14-4-3-5-20(27-2)21(14)26/h3-12,25-26H,1-2H3/b23-12+

Standard InChI Key:  QXKBGCOAKLEIOU-FSJBWODESA-N

Alternative Forms

1. Parent:

   

   ALA5267041

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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: 374.40

Molecular Weight (Monoisotopic): 374.1267

AlogP: 4.97

#Rotatable Bonds: 4

Polar Surface Area: 88.08

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.79

CX Basic pKa: 1.83

CX LogP: 4.97

CX LogD: 4.27

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.49

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