ID: ALA3765394

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)c1NC1CCCC1

Standard InChI:  InChI=1S/C21H23N3O5/c1-24(2)12-8-9-13-14(10-12)29-20-17(23-13)15(21(27)28-3)16(18(25)19(20)26)22-11-6-4-5-7-11/h8-11,22,26H,4-7H2,1-3H3

Standard InChI Key:  SIOUFJAPAACDCJ-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: 3.21

#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: 8.48

CX Basic pKa: 3.01

CX LogP: 2.81

CX LogD: 2.77

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -0.43

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