5-(4-Bromophenyl)-3-(3-methoxyphenyl)-1-phenyl-4,5-dihydro-1H-pyrazol-4-ol

ID: ALA4088292

Chembl Id: CHEMBL4088292

PubChem CID: 137643934

Max Phase: Preclinical

Molecular Formula: C22H19BrN2O2

Molecular Weight: 423.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(C2=NN(c3ccccc3)C(c3ccc(Br)cc3)C2O)c1

Standard InChI:  InChI=1S/C22H19BrN2O2/c1-27-19-9-5-6-16(14-19)20-22(26)21(15-10-12-17(23)13-11-15)25(24-20)18-7-3-2-4-8-18/h2-14,21-22,26H,1H3

Standard InChI Key:  SXBJGDFYKKTSFA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4088292

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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: 423.31

Molecular Weight (Monoisotopic): 422.0630

AlogP: 4.78

#Rotatable Bonds: 4

Polar Surface Area: 45.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.12

CX Basic pKa: 3.32

CX LogP: 5.31

CX LogD: 5.31

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.66

Np Likeness Score: -0.68

References

1. El-Meligie S, Taher AT, Kamal AM, Youssef A..  (2017)  Design, synthesis and cytotoxic activity of certain novel chalcone analogous compounds.,  126  [PMID:27744186] [10.1016/j.ejmech.2016.09.099]

Source

Source(1):

• Scientific Literature