ID: ALA196687

Max Phase: Preclinical

Molecular Formula: C22H20N4O2S

Molecular Weight: 404.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1c(=O)c(Nc2ccc(C(=O)NCc3cccs3)cc2)nc2ccccc21

Standard InChI:  InChI=1S/C22H20N4O2S/c1-2-26-19-8-4-3-7-18(19)25-20(22(26)28)24-16-11-9-15(10-12-16)21(27)23-14-17-6-5-13-29-17/h3-13H,2,14H2,1H3,(H,23,27)(H,24,25)

Standard InChI Key:  AYNNUMJKAWQWRW-UHFFFAOYSA-N

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

Properties

Molecular Weight: 404.50

Molecular Weight (Monoisotopic): 404.1307

AlogP: 4.15

#Rotatable Bonds: 6

Polar Surface Area: 76.02

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.81

CX LogP: 3.50

CX LogD: 3.50

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -2.15

References

1. Dudash J, Zhang Y, Moore JB, Look R, Liang Y, Beavers MP, Conway BR, Rybczynski PJ, Demarest KT..  (2005)  Synthesis and evaluation of 3-anilino-quinoxalinones as glycogen phosphorylase inhibitors.,  15  (21): [PMID:16143521] [10.1016/j.bmcl.2005.07.021]

Source

Source(1):

• Scientific Literature