ID: ALA3288108

Max Phase: Preclinical

Molecular Formula: C10H16N2O6

Molecular Weight: 260.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCn1c(CC(O)(CO)CO)cc(=O)[nH]c1=O

Standard InChI:  InChI=1S/C10H16N2O6/c1-18-6-12-7(2-8(15)11-9(12)16)3-10(17,4-13)5-14/h2,13-14,17H,3-6H2,1H3,(H,11,15,16)

Standard InChI Key:  NPWXSLAIQNWRFT-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: 260.25

Molecular Weight (Monoisotopic): 260.1008

AlogP: -2.60

#Rotatable Bonds: 6

Polar Surface Area: 124.78

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.69

CX Basic pKa:

CX LogP: -2.75

CX LogD: -2.75

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.44

Np Likeness Score: -0.05

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