ID: ALA2386273

Max Phase: Preclinical

Molecular Formula: C24H20N2O4

Molecular Weight: 400.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCc1cccc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c12

Standard InChI:  InChI=1S/C24H20N2O4/c1-26-12-17(16-8-5-6-14(22(16)26)10-11-29-2)20-21(24(28)25-23(20)27)18-13-30-19-9-4-3-7-15(18)19/h3-9,12-13H,10-11H2,1-2H3,(H,25,27,28)

Standard InChI Key:  IGJKPBXTWSIUPY-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: 400.43

Molecular Weight (Monoisotopic): 400.1423

AlogP: 3.68

#Rotatable Bonds: 5

Polar Surface Area: 73.47

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.71

CX Basic pKa:

CX LogP: 3.35

CX LogD: 3.34

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.52

Np Likeness Score: -0.01

References

1. Gunosewoyo H, Midzak A, Gaisina IN, Sabath EV, Fedolak A, Hanania T, Brunner D, Papadopoulos V, Kozikowski AP..  (2013)  Characterization of maleimide-based glycogen synthase kinase-3 (GSK-3) inhibitors as stimulators of steroidogenesis.,  56  (12): [PMID:23725591] [10.1021/jm400511s]

Source

Source(1):

• Scientific Literature