ID: ALA3288099

Max Phase: Preclinical

Molecular Formula: C24H28N2O4

Molecular Weight: 408.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(CC(COCc2ccccc2)COCc2ccccc2)nc(OC)n1

Standard InChI:  InChI=1S/C24H28N2O4/c1-27-23-14-22(25-24(26-23)28-2)13-21(17-29-15-19-9-5-3-6-10-19)18-30-16-20-11-7-4-8-12-20/h3-12,14,21H,13,15-18H2,1-2H3

Standard InChI Key:  ZTTYYXZMFFCESY-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: 408.50

Molecular Weight (Monoisotopic): 408.2049

AlogP: 4.09

#Rotatable Bonds: 12

Polar Surface Area: 62.70

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.82

CX LogP: 4.55

CX LogD: 4.55

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.45

Np Likeness Score: -0.60

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