ID: ALA3288110

Max Phase: Preclinical

Molecular Formula: C22H24N2O4

Molecular Weight: 380.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1cc(CC(COCc2ccccc2)COCc2ccccc2)[nH]c(=O)[nH]1

Standard InChI:  InChI=1S/C22H24N2O4/c25-21-12-20(23-22(26)24-21)11-19(15-27-13-17-7-3-1-4-8-17)16-28-14-18-9-5-2-6-10-18/h1-10,12,19H,11,13-16H2,(H2,23,24,25,26)

Standard InChI Key:  AMWCTWOBLLKCMJ-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: 380.44

Molecular Weight (Monoisotopic): 380.1736

AlogP: 2.66

#Rotatable Bonds: 10

Polar Surface Area: 84.18

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.79

CX Basic pKa:

CX LogP: 2.58

CX LogD: 2.56

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.57

Np Likeness Score: -0.39

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