ID: ALA3288112

Max Phase: Preclinical

Molecular Formula: C16H20N2O4

Molecular Weight: 304.35

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C16H20N2O4/c1-20-15-9-13(17-16(18-15)21-2)8-14(19)11-22-10-12-6-4-3-5-7-12/h3-7,9,14,19H,8,10-11H2,1-2H3

Standard InChI Key:  PWUJUAWLTYUJIT-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: 304.35

Molecular Weight (Monoisotopic): 304.1423

AlogP: 1.61

#Rotatable Bonds: 8

Polar Surface Area: 73.70

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.53

CX LogP: 2.30

CX LogD: 2.30

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.80

Np Likeness Score: -0.76

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