ID: ALA3764323

Max Phase: Preclinical

Molecular Formula: C20H21N3O6

Molecular Weight: 399.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1c2nc3ccc(N(C)C)cc3oc-2c(O)c(=O)c1N1CCOCC1

Standard InChI:  InChI=1S/C20H21N3O6/c1-22(2)11-4-5-12-13(10-11)29-19-15(21-12)14(20(26)27-3)16(17(24)18(19)25)23-6-8-28-9-7-23/h4-5,10,25H,6-9H2,1-3H3

Standard InChI Key:  VKNRDBPKLZRTOR-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: 399.40

Molecular Weight (Monoisotopic): 399.1430

AlogP: 1.69

#Rotatable Bonds: 3

Polar Surface Area: 105.34

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.36

CX Basic pKa: 3.01

CX LogP: 1.62

CX LogD: 1.57

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -0.67

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