ID: ALA2420334

Max Phase: Preclinical

Molecular Formula: C27H25N3O3

Molecular Weight: 439.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCCn1ccc(=O)[nH]c1=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C27H25N3O3/c31-24-18-20-30(26(33)28-24)19-10-17-25(32)29-27(21-11-4-1-5-12-21,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-9,11-16,18,20H,10,17,19H2,(H,29,32)(H,28,31,33)

Standard InChI Key:  NJHXWEQKVUZIEH-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: 439.52

Molecular Weight (Monoisotopic): 439.1896

AlogP: 3.43

#Rotatable Bonds: 8

Polar Surface Area: 83.96

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.06

CX Basic pKa:

CX LogP: 3.95

CX LogD: 3.94

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.41

Np Likeness Score: -0.69

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