ID: ALA3763953

Max Phase: Preclinical

Molecular Formula: C21H23N3O5

Molecular Weight: 397.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1c2nc3ccc(N(C)C)cc3oc-2c(O)c(=O)c1N1CCCCC1

Standard InChI:  InChI=1S/C21H23N3O5/c1-23(2)12-7-8-13-14(11-12)29-20-16(22-13)15(21(27)28-3)17(18(25)19(20)26)24-9-5-4-6-10-24/h7-8,11,26H,4-6,9-10H2,1-3H3

Standard InChI Key:  KFSCTBSLLZLSNB-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: 397.43

Molecular Weight (Monoisotopic): 397.1638

AlogP: 2.84

#Rotatable Bonds: 3

Polar Surface Area: 96.11

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.46

CX Basic pKa: 3.01

CX LogP: 2.69

CX LogD: 2.65

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.53

Np Likeness Score: -0.50

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