SID22412240

ID: ALA1975487

Chembl Id: CHEMBL1975487

PubChem CID: 6876607

Max Phase: Preclinical

Molecular Formula: C22H22N2O6

Molecular Weight: 410.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCc1ccccc1OCC(=O)N/N=C/c1ccc(OC(C)=O)cc1OC(C)=O

Standard InChI:  InChI=1S/C22H22N2O6/c1-4-7-17-8-5-6-9-20(17)28-14-22(27)24-23-13-18-10-11-19(29-15(2)25)12-21(18)30-16(3)26/h4-6,8-13H,1,7,14H2,2-3H3,(H,24,27)/b23-13+

Standard InChI Key:  ZEXKFKBEVSHKSG-YDZHTSKRSA-N

Alternative Forms

1. Parent:

   

   ALA1975487

   4-[(E)-(2-{[2-(prop-2-en-1-yl)phenoxy]acetyl}hydrazinylidene)methyl]benzene-1,3-diyl diacetate

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: 410.43

Molecular Weight (Monoisotopic): 410.1478

AlogP: 2.79

#Rotatable Bonds: 9

Polar Surface Area: 103.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.56

CX Basic pKa: 1.02

CX LogP: 2.94

CX LogD: 2.94

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.22

Np Likeness Score: -0.85

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays