(3-(4-Chlorophenyl)thiiran-2-yl)(3-methoxyphenyl)methanone

ID: ALA4090741

Chembl Id: CHEMBL4090741

PubChem CID: 137643097

Max Phase: Preclinical

Molecular Formula: C16H13ClO2S

Molecular Weight: 304.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(C(=O)C2SC2c2ccc(Cl)cc2)c1

Standard InChI:  InChI=1S/C16H13ClO2S/c1-19-13-4-2-3-11(9-13)14(18)16-15(20-16)10-5-7-12(17)8-6-10/h2-9,15-16H,1H3

Standard InChI Key:  ARVYKDQNLRIRIE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4090741

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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: 304.80

Molecular Weight (Monoisotopic): 304.0325

AlogP: 4.39

#Rotatable Bonds: 4

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.13

CX LogD: 4.13

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.62

Np Likeness Score: -0.72

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