ID: ALA3764972

Max Phase: Preclinical

Molecular Formula: C22H19N3O5

Molecular Weight: 405.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1c2nc3ccc(N(C)C)cc3oc-2c(O)c(=O)c1Nc1ccccc1

Standard InChI:  InChI=1S/C22H19N3O5/c1-25(2)13-9-10-14-15(11-13)30-21-18(24-14)16(22(28)29-3)17(19(26)20(21)27)23-12-7-5-4-6-8-12/h4-11,23,27H,1-3H3

Standard InChI Key:  ZTYNLYGPDIXWAQ-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: 405.41

Molecular Weight (Monoisotopic): 405.1325

AlogP: 3.59

#Rotatable Bonds: 4

Polar Surface Area: 104.90

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.39

CX Basic pKa: 3.01

CX LogP: 3.09

CX LogD: 3.05

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.39

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