(5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazol-4-one

ID: ALA5266665

Chembl Id: CHEMBL5266665

Max Phase: Preclinical

Molecular Formula: C18H14BrNO3S

Molecular Weight: 404.29

Names and Identifiers

Canonical SMILES:  COc1cc(Br)cc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)c1O

Standard InChI:  InChI=1S/C18H14BrNO3S/c1-10-3-5-11(6-4-10)18-20-17(22)15(24-18)8-12-7-13(19)9-14(23-2)16(12)21/h3-9,21H,1-2H3/b15-8-

Standard InChI Key:  YZQBJASSZSVUTI-NVNXTCNLSA-N

Alternative Forms

1. Parent:

   

   ALA5266665

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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: 404.29

Molecular Weight (Monoisotopic): 402.9878

AlogP: 4.53

#Rotatable Bonds: 3

Polar Surface Area: 58.89

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.77

CX Basic pKa: ┄

CX LogP: 4.42

CX LogD: 4.40

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.76

Np Likeness Score: -0.82

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