ID: ALA3288102

Max Phase: Preclinical

Molecular Formula: C27H34N2O6

Molecular Weight: 482.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCn1c(CC(COCc2ccccc2)COCc2ccccc2)c(C)c(=O)n(COC)c1=O

Standard InChI:  InChI=1S/C27H34N2O6/c1-21-25(28(19-32-2)27(31)29(20-33-3)26(21)30)14-24(17-34-15-22-10-6-4-7-11-22)18-35-16-23-12-8-5-9-13-23/h4-13,24H,14-20H2,1-3H3

Standard InChI Key:  PMIMCRHLIAKVMN-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: 482.58

Molecular Weight (Monoisotopic): 482.2417

AlogP: 3.12

#Rotatable Bonds: 14

Polar Surface Area: 80.92

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.55

CX LogD: 3.55

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: -0.31

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