ID: ALA2420335

Max Phase: Preclinical

Molecular Formula: C8H10N2O4

Molecular Weight: 198.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CCCn1ccc(=O)[nH]c1=O

Standard InChI:  InChI=1S/C8H10N2O4/c11-6-3-5-10(8(14)9-6)4-1-2-7(12)13/h3,5H,1-2,4H2,(H,12,13)(H,9,11,14)

Standard InChI Key:  QUNMTFIUXOCVPQ-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: 198.18

Molecular Weight (Monoisotopic): 198.0641

AlogP: -0.60

#Rotatable Bonds: 4

Polar Surface Area: 92.16

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.10

CX Basic pKa:

CX LogP: -0.63

CX LogD: -3.73

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.68

Np Likeness Score: -0.62

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