ID: ALA3765415

Max Phase: Preclinical

Molecular Formula: C24H23N3O6

Molecular Weight: 449.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1c2nc3ccc(N(C)C)cc3oc-2c(O)c(=O)c1NCc1ccc(OC)cc1

Standard InChI:  InChI=1S/C24H23N3O6/c1-27(2)14-7-10-16-17(11-14)33-23-20(26-16)18(24(30)32-4)19(21(28)22(23)29)25-12-13-5-8-15(31-3)9-6-13/h5-11,25,29H,12H2,1-4H3

Standard InChI Key:  ZBKDKWJVGQKOCK-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: 449.46

Molecular Weight (Monoisotopic): 449.1587

AlogP: 3.47

#Rotatable Bonds: 6

Polar Surface Area: 114.13

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.31

CX Basic pKa: 3.01

CX LogP: 3.02

CX LogD: 2.97

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.34

Np Likeness Score: -0.52

References

1. Thysiadis S, Mpousis S, Avramidis N, Katsamakas S, Balomenos A, Remelli R, Efthimiopoulos S, Sarli V..  (2016)  Discovery of novel phenoxazinone derivatives as DKK1/LRP6 interaction inhibitors: Synthesis, biological evaluation and structure-activity relationships.,  24  (5): [PMID:26819000] [10.1016/j.bmc.2016.01.025]

Source

Source(1):

• Scientific Literature