ID: ALA2420341

Max Phase: Preclinical

Molecular Formula: C17H19NO2

Molecular Weight: 269.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCCCO)C(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C17H19NO2/c19-13-7-12-18-17(20)16(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16,19H,7,12-13H2,(H,18,20)

Standard InChI Key:  DOGRFNDQFDHDNY-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: 269.34

Molecular Weight (Monoisotopic): 269.1416

AlogP: 2.32

#Rotatable Bonds: 6

Polar Surface Area: 49.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.07

CX LogD: 2.07

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.79

Np Likeness Score: -0.49

References

1. 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