methyl2-[2-chloro-4-[(Z)-(3-methyl-5-oxo-1-phenyl-pyrazol-4-ylidene)methyl]-6-methylperoxy-phenoxy]acetate

ID: ALA5286722

Chembl Id: CHEMBL5286722

Max Phase: Preclinical

Molecular Formula: C21H19ClN2O6

Molecular Weight: 430.84

Names and Identifiers

Canonical SMILES:  COOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc(Cl)c1OCC(=O)OC

Standard InChI:  InChI=1S/C21H19ClN2O6/c1-13-16(21(26)24(23-13)15-7-5-4-6-8-15)9-14-10-17(22)20(18(11-14)30-28-3)29-12-19(25)27-2/h4-11H,12H2,1-3H3/b16-9-

Standard InChI Key:  MQZLCRARJKZBGT-SXGWCWSVSA-N

Alternative Forms

1. Parent:

   

   ALA5286722

   ---

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: 430.84

Molecular Weight (Monoisotopic): 430.0932

AlogP: 3.64

#Rotatable Bonds: 7

Polar Surface Area: 86.66

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.64

CX LogD: 3.64

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.29

Np Likeness Score: -0.86

References

1. Zhang S, Lou J, Li Y, Zhou F, Yan Z, Lyu X, Zhao Y..  (2021)  Recent Progress and Clinical Development of Inhibitors that Block MDM4/p53 Protein-Protein Interactions.,  64  (15.0): [PMID:34286973] [10.1021/acs.jmedchem.1c00940]

Source

Source(1):

• Scientific Literature