ID: ALA3764713

Max Phase: Preclinical

Molecular Formula: C16H15N3O5

Molecular Weight: 329.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1c2nc3ccc(N(C)C)cc3oc-2c(O)c(=O)c1N

Standard InChI:  InChI=1S/C16H15N3O5/c1-19(2)7-4-5-8-9(6-7)24-15-12(18-8)10(16(22)23-3)11(17)13(20)14(15)21/h4-6,21H,17H2,1-3H3

Standard InChI Key:  FVXUWXBHNYJLKU-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: 329.31

Molecular Weight (Monoisotopic): 329.1012

AlogP: 1.43

#Rotatable Bonds: 2

Polar Surface Area: 118.89

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.33

CX Basic pKa: 3.01

CX LogP: 1.02

CX LogD: 0.97

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.41

Np Likeness Score: -0.31

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