ID: ALA4289930

Max Phase: Preclinical

Molecular Formula: C27H30Cl2N4O4

Molecular Weight: 545.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)OC3)cc2)CC1

Standard InChI:  InChI=1S/C27H30Cl2N4O4/c1-20(34)32-10-12-33(13-11-32)23-5-2-21(3-6-23)15-35-24-16-36-27(37-17-24,18-31-9-8-30-19-31)25-7-4-22(28)14-26(25)29/h2-9,14,19,24H,10-13,15-18H2,1H3/t24-,27-

Standard InChI Key:  QVYYCUHPBMNBTJ-HNKWHGCMSA-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: 545.47

Molecular Weight (Monoisotopic): 544.1644

AlogP: 4.34

#Rotatable Bonds: 7

Polar Surface Area: 69.06

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.42

CX LogP: 4.23

CX LogD: 4.19

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.44

Np Likeness Score: -0.80

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