ID: ALA3288114

Max Phase: Preclinical

Molecular Formula: C14H16N2O4

Molecular Weight: 276.29

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C14H16N2O4/c17-12(6-11-7-13(18)16-14(19)15-11)9-20-8-10-4-2-1-3-5-10/h1-5,7,12,17H,6,8-9H2,(H2,15,16,18,19)

Standard InChI Key:  UMHNOHLQNVGKDL-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: 276.29

Molecular Weight (Monoisotopic): 276.1110

AlogP: 0.18

#Rotatable Bonds: 6

Polar Surface Area: 95.18

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.78

CX Basic pKa:

CX LogP: 0.10

CX LogD: 0.08

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.70

Np Likeness Score: -0.49

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