ID: ALA4466909

Max Phase: Preclinical

Molecular Formula: C19H14N4O4

Molecular Weight: 362.35

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)Nc1ccc2c(c1)C(=O)C(=O)N2CC(=O)Nc1ccc(C#N)cc1

Standard InChI:  InChI=1S/C19H14N4O4/c1-11(24)21-14-6-7-16-15(8-14)18(26)19(27)23(16)10-17(25)22-13-4-2-12(9-20)3-5-13/h2-8H,10H2,1H3,(H,21,24)(H,22,25)

Standard InChI Key:  FFMIIJUGRFRXMI-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: 362.35

Molecular Weight (Monoisotopic): 362.1015

AlogP: 1.68

#Rotatable Bonds: 4

Polar Surface Area: 119.37

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.26

CX Basic pKa:

CX LogP: 0.82

CX LogD: 0.82

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.80

Np Likeness Score: -1.72

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