ID: ALA1835794

Max Phase: Preclinical

Molecular Formula: C25H30N2O5

Molecular Weight: 438.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1nc(CC(O)(COCc2ccccc2)COCc2ccccc2)c(C)c(OC)n1

Standard InChI:  InChI=1S/C25H30N2O5/c1-19-22(26-24(30-3)27-23(19)29-2)14-25(28,17-31-15-20-10-6-4-7-11-20)18-32-16-21-12-8-5-9-13-21/h4-13,28H,14-18H2,1-3H3

Standard InChI Key:  DKCLRPDKFUGDNB-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: 3.51

#Rotatable Bonds: 12

Polar Surface Area: 82.93

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.97

CX Basic pKa: 3.32

CX LogP: 4.41

CX LogD: 4.41

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: -0.32

References

1. Krištafor S, Novaković I, Gazivoda Kraljević T, Kraljević Pavelić S, Lučin P, Westermaier Y, Pernot L, Scapozza L, Ametamey SM, Raić-Malić S..  (2011)  A new N-methyl thymine derivative comprising a dihydroxyisobutenyl unit as ligand for thymidine kinase of herpes simplex virus type 1 (HSV-1 TK).,  21  (20): [PMID:21911293] [10.1016/j.bmcl.2011.07.115]

2. 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