ID: ALA378229

Max Phase: Preclinical

Molecular Formula: C26H24N2O3

Molecular Weight: 412.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1ccn(CCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1

Standard InChI:  InChI=1S/C26H24N2O3/c29-24-17-19-28(25(30)27-24)18-10-20-31-26(21-11-4-1-5-12-21,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-9,11-17,19H,10,18,20H2,(H,27,29,30)

Standard InChI Key:  FTIHICXYBIDIFY-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: 412.49

Molecular Weight (Monoisotopic): 412.1787

AlogP: 3.94

#Rotatable Bonds: 8

Polar Surface Area: 64.09

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.06

CX Basic pKa:

CX LogP: 4.54

CX LogD: 4.54

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.35

Np Likeness Score: -0.52

References

1. Nguyen C, Ruda GF, Schipani A, Kasinathan G, Leal I, Musso-Buendia A, Kaiser M, Brun R, Ruiz-Pérez LM, Sahlberg BL, Johansson NG, Gonzalez-Pacanowska D, Gilbert IH..  (2006)  Acyclic nucleoside analogues as inhibitors of Plasmodium falciparum dUTPase.,  49  (14): [PMID:16821778] [10.1021/jm060126s]

2. Hampton SE, Schipani A, Bosch-Navarrete C, Recio E, Kaiser M, Kahnberg P, González-Pacanowska D, Johansson NG, Gilbert IH..  (2013)  Investigation of acyclic uridine amide and 5'-amido nucleoside analogues as potential inhibitors of the Plasmodium falciparum dUTPase.,  21  (18): [PMID:23916149] [10.1016/j.bmc.2013.07.004]

Source

Source(1):

• Scientific Literature