ID: ALA4165649

Max Phase: Preclinical

Molecular Formula: C22H23BrO4

Molecular Weight: 431.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(OC)c(C(=O)/C=C/c2ccc(Br)cc2)c(OCC=C(C)C)c1

Standard InChI:  InChI=1S/C22H23BrO4/c1-15(2)11-12-27-21-14-18(25-3)13-20(26-4)22(21)19(24)10-7-16-5-8-17(23)9-6-16/h5-11,13-14H,12H2,1-4H3/b10-7+

Standard InChI Key:  ACEXWKTXIWNYMH-JXMROGBWSA-N

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

Properties

Molecular Weight: 431.33

Molecular Weight (Monoisotopic): 430.0780

AlogP: 5.71

#Rotatable Bonds: 8

Polar Surface Area: 44.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.55

CX LogD: 5.55

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.31

Np Likeness Score: 0.54

References

1. Brandão P, Loureiro JB, Carvalho S, Hamadou MH, Cravo S, Moreira J, Pereira D, Palmeira A, Pinto M, Saraiva L, Cidade H..  (2018)  Targeting the MDM2-p53 protein-protein interaction with prenylchalcones: Synthesis of a small library and evaluation of potential antitumor activity.,  156  [PMID:30041135] [10.1016/j.ejmech.2018.07.037]

Source

Source(1):

• Scientific Literature