ID: ALA3288111

Max Phase: Preclinical

Molecular Formula: C24H28N2O5

Molecular Weight: 424.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCn1c(CC(COCc2ccccc2)COCc2ccccc2)cc(=O)[nH]c1=O

Standard InChI:  InChI=1S/C24H28N2O5/c1-29-18-26-22(13-23(27)25-24(26)28)12-21(16-30-14-19-8-4-2-5-9-19)17-31-15-20-10-6-3-7-11-20/h2-11,13,21H,12,14-18H2,1H3,(H,25,27,28)

Standard InChI Key:  XKUYWJKVIZFJDO-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: 424.50

Molecular Weight (Monoisotopic): 424.1998

AlogP: 2.73

#Rotatable Bonds: 12

Polar Surface Area: 82.55

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.69

CX Basic pKa:

CX LogP: 2.87

CX LogD: 2.87

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.48

Np Likeness Score: -0.38

References

1. Gazivoda Kraljević T, Ilić N, Stepanić V, Sappe L, Petranović J, Kraljević Pavelić S, Raić-Malić S..  (2014)  Synthesis and in vitro antiproliferative evaluation of novel N-alkylated 6-isobutyl- and propyl pyrimidine derivatives.,  24  (13): [PMID:24835982] [10.1016/j.bmcl.2014.04.079]

Source

Source(1):

• Scientific Literature