ID: ALA4278076

Max Phase: Preclinical

Molecular Formula: C29H35ClN4O6

Molecular Weight: 571.07

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCOC(=O)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccccc4Cl)OC3)cc2)CC1

Standard InChI:  InChI=1S/C29H35ClN4O6/c1-36-16-17-37-28(35)34-14-12-33(13-15-34)24-8-6-23(7-9-24)18-38-25-19-39-29(40-20-25,21-32-11-10-31-22-32)26-4-2-3-5-27(26)30/h2-11,22,25H,12-21H2,1H3/t25-,29-

Standard InChI Key:  QLQSYHKNFMQCAE-UAHYGDRYSA-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: 571.07

Molecular Weight (Monoisotopic): 570.2245

AlogP: 3.93

#Rotatable Bonds: 10

Polar Surface Area: 87.52

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.42

CX LogP: 4.19

CX LogD: 4.16

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.34

Np Likeness Score: -0.83

References

1.  (2016)  Novel functionalized 5-(phenoxymethyl)-1,3-dioxane analogs exhibiting cytochrome p450 inhibition and their method of use, 

Source

Source(1):

• Patent Bioactivity Data