ID: ALA4461147

Max Phase: Preclinical

Molecular Formula: C24H16N4O4

Molecular Weight: 424.42

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Nc1ccc2c(c1)C(=O)C(=O)N2Cc1nc(-c2ccccc2)no1)c1ccccc1

Standard InChI:  InChI=1S/C24H16N4O4/c29-21-18-13-17(25-23(30)16-9-5-2-6-10-16)11-12-19(18)28(24(21)31)14-20-26-22(27-32-20)15-7-3-1-4-8-15/h1-13H,14H2,(H,25,30)

Standard InChI Key:  GFXPPUZZSXYKLX-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 424.42

Molecular Weight (Monoisotopic): 424.1172

AlogP: 3.72

#Rotatable Bonds: 5

Polar Surface Area: 105.40

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.80

CX LogD: 3.80

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.49

Np Likeness Score: -1.77

References

1. Yu S, Liu Y, Zhang Z, Zhang J, Zhao G..  (2019)  Design, synthesis and biological evaluation of novel 2,3-indolinedione derivatives against mantle cell lymphoma.,  27  (15): [PMID:31229421] [10.1016/j.bmc.2019.06.009]

Source

Source(1):

• Scientific Literature