ID: ALA3288100

Max Phase: Preclinical

Molecular Formula: C25H30N2O5

Molecular Weight: 438.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCn1c(CC(COCc2ccccc2)COCc2ccccc2)c(C)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C25H30N2O5/c1-19-23(27(18-30-2)25(29)26-24(19)28)13-22(16-31-14-20-9-5-3-6-10-20)17-32-15-21-11-7-4-8-12-21/h3-12,22H,13-18H2,1-2H3,(H,26,28,29)

Standard InChI Key:  OKPHWQJUVZKYFF-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: 438.52

Molecular Weight (Monoisotopic): 438.2155

AlogP: 3.04

#Rotatable Bonds: 12

Polar Surface Area: 82.55

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.95

CX Basic pKa:

CX LogP: 3.26

CX LogD: 3.26

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.47

Np Likeness Score: -0.44

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