(1,2,3,4-tetrahydro-1,3,4-trioxoisoquinolin-5-ylcarbamoyl)-(phenyl)methyl acetate

ID: ALA439872

Chembl Id: CHEMBL439872

PubChem CID: 11632008

Max Phase: Preclinical

Molecular Formula: C19H14N2O6

Molecular Weight: 366.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)OC(C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1ccccc1

Standard InChI:  InChI=1S/C19H14N2O6/c1-10(22)27-16(11-6-3-2-4-7-11)19(26)20-13-9-5-8-12-14(13)15(23)18(25)21-17(12)24/h2-9,16H,1H3,(H,20,26)(H,21,24,25)

Standard InChI Key:  NKBDSMREMMRFSI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA439872

   Phenyl[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamoyl]methyl acetate

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: 366.33

Molecular Weight (Monoisotopic): 366.0852

AlogP: 1.38

#Rotatable Bonds: 4

Polar Surface Area: 118.64

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.51

CX Basic pKa: ┄

CX LogP: 2.00

CX LogD: 0.38

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.48

Np Likeness Score: -0.36

References

1. Chen YH, Zhang YH, Zhang HJ, Liu DZ, Gu M, Li JY, Wu F, Zhu XZ, Li J, Nan FJ..  (2006)  Design, synthesis, and biological evaluation of isoquinoline-1,3,4-trione derivatives as potent caspase-3 inhibitors.,  49  (5): [PMID:16509578] [10.1021/jm050896o]

Source

Source(1):

• Scientific Literature