3-(4-Bromophenyl)-3-[(3-chloro-4-fluorophenyl)amino]-2-hydroxy-1-(3-methoxyphenyl)propan-1-one

ID: ALA4063863

Chembl Id: CHEMBL4063863

PubChem CID: 137635335

Max Phase: Preclinical

Molecular Formula: C22H18BrClFNO3

Molecular Weight: 478.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(C(=O)C(O)C(Nc2ccc(F)c(Cl)c2)c2ccc(Br)cc2)c1

Standard InChI:  InChI=1S/C22H18BrClFNO3/c1-29-17-4-2-3-14(11-17)21(27)22(28)20(13-5-7-15(23)8-6-13)26-16-9-10-19(25)18(24)12-16/h2-12,20,22,26,28H,1H3

Standard InChI Key:  SOPJVQNUFSVSON-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4063863

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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: 478.75

Molecular Weight (Monoisotopic): 477.0143

AlogP: 5.65

#Rotatable Bonds: 7

Polar Surface Area: 58.56

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.62

CX Basic pKa: 2.28

CX LogP: 5.34

CX LogD: 5.34

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.43

Np Likeness Score: -1.18

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