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

ID: ALA5281105

Chembl Id: CHEMBL5281105

Max Phase: Preclinical

Molecular Formula: C17H13NO3S

Molecular Weight: 311.36

Names and Identifiers

Canonical SMILES:  Cc1ccc(C2=NC(=O)/C(=C/c3ccc(O)c(O)c3)S2)cc1

Standard InChI:  InChI=1S/C17H13NO3S/c1-10-2-5-12(6-3-10)17-18-16(21)15(22-17)9-11-4-7-13(19)14(20)8-11/h2-9,19-20H,1H3/b15-9-

Standard InChI Key:  GBXAVEIUFHAINV-DHDCSXOGSA-N

Alternative Forms

1. Parent:

   

   ALA5281105

   ---

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: 311.36

Molecular Weight (Monoisotopic): 311.0616

AlogP: 3.47

#Rotatable Bonds: 2

Polar Surface Area: 69.89

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.89

CX Basic pKa: ┄

CX LogP: 3.50

CX LogD: 3.49

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.66

Np Likeness Score: -0.51

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