3-(4-chlorophenyl)-3-((4-chlorophenyl)thio)-1-(4-hydroxy-3-methylphenyl)propan-1-one

ID: ALA5269159

Chembl Id: CHEMBL5269159

Max Phase: Preclinical

Molecular Formula: C22H18Cl2O2S

Molecular Weight: 417.36

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=O)CC(Sc2ccc(Cl)cc2)c2ccc(Cl)cc2)ccc1O

Standard InChI:  InChI=1S/C22H18Cl2O2S/c1-14-12-16(4-11-20(14)25)21(26)13-22(15-2-5-17(23)6-3-15)27-19-9-7-18(24)8-10-19/h2-12,22,25H,13H2,1H3

Standard InChI Key:  NOWBABJMULJWPB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269159

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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: 417.36

Molecular Weight (Monoisotopic): 416.0405

AlogP: 7.11

#Rotatable Bonds: 6

Polar Surface Area: 37.30

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.14

CX Basic pKa:

CX LogP: 7.07

CX LogD: 6.99

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.34

Np Likeness Score: -0.59

References

1. Dan W, Dai J..  (2020)  Recent developments of chalcones as potential antibacterial agents in medicinal chemistry.,  187  [PMID:31877539] [10.1016/j.ejmech.2019.111980]

Source

Source(1):

• Scientific Literature