ID: ALA2386106

Max Phase: Preclinical

Molecular Formula: C20H12BrN3O3

Molecular Weight: 422.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)cnc21

Standard InChI:  InChI=1S/C20H12BrN3O3/c1-24-8-13(12-6-10(21)7-22-18(12)24)16-17(20(26)23-19(16)25)14-9-27-15-5-3-2-4-11(14)15/h2-9H,1H3,(H,23,25,26)

Standard InChI Key:  SBXZEXINQCGSMP-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: 422.24

Molecular Weight (Monoisotopic): 421.0062

AlogP: 3.65

#Rotatable Bonds: 2

Polar Surface Area: 77.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.86

CX Basic pKa: 1.64

CX LogP: 3.10

CX LogD: 3.10

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: -0.36

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