2-(5-(4-(Benzyloxy)phenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)thiazol-4(5H)-one

ID: ALA561147

PubChem CID: 44224768

Max Phase: Preclinical

Molecular Formula: C25H21N3O2S

Molecular Weight: 427.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CSC(N2N=C(c3ccccc3)CC2c2ccc(OCc3ccccc3)cc2)=N1

Standard InChI:  InChI=1S/C25H21N3O2S/c29-24-17-31-25(26-24)28-23(15-22(27-28)19-9-5-2-6-10-19)20-11-13-21(14-12-20)30-16-18-7-3-1-4-8-18/h1-14,23H,15-17H2

Standard InChI Key:  KNJOUWDAWPWWPJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    2.5887  -13.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038  -12.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419   -9.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745   -8.8061    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294   -8.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -8.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2093   -8.8061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393   -7.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA561147

   2-[5-Phenyl-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 427.53

Molecular Weight (Monoisotopic): 427.1354

AlogP: 5.05

#Rotatable Bonds: 5

Polar Surface Area: 54.26

Molecular Species: ACID

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.71

CX Basic pKa: 1.78

CX LogP: 4.78

CX LogD: 2.85

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.57

Np Likeness Score: -1.10

References

1. el-Sabbagh OI, Baraka MM, Ibrahim SM, Pannecouque C, Andrei G, Snoeck R, Balzarini J, Rashad AA..  (2009)  Synthesis and antiviral activity of new pyrazole and thiazole derivatives.,  44  (9): [PMID:19419804] [10.1016/j.ejmech.2009.03.038]

Source

Source(1):

• Scientific Literature