ID: ALA3288115

Max Phase: Preclinical

Molecular Formula: C15H18N2O4

Molecular Weight: 290.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(CC(O)COCc2ccccc2)[nH]c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C15H18N2O4/c1-10-13(16-15(20)17-14(10)19)7-12(18)9-21-8-11-5-3-2-4-6-11/h2-6,12,18H,7-9H2,1H3,(H2,16,17,19,20)

Standard InChI Key:  IMJFZNJYKOVDJJ-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: 290.32

Molecular Weight (Monoisotopic): 290.1267

AlogP: 0.49

#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: 9.04

CX Basic pKa:

CX LogP: 0.49

CX LogD: 0.48

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.72

Np Likeness Score: -0.34

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