ID: ALA4539458

Max Phase: Preclinical

Molecular Formula: C13H11F3N2O4

Molecular Weight: 316.24

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1nc(O)c(C(=O)O)c1COc1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C13H11F3N2O4/c1-18-9(10(12(20)21)11(19)17-18)6-22-8-4-2-7(3-5-8)13(14,15)16/h2-5H,6H2,1H3,(H,17,19)(H,20,21)

Standard InChI Key:  OOYQPBRMYNLOMN-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 316.24

Molecular Weight (Monoisotopic): 316.0671

AlogP: 2.42

#Rotatable Bonds: 4

Polar Surface Area: 84.58

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.05

CX Basic pKa:

CX LogP: 3.36

CX LogD: -1.52

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.90

Np Likeness Score: -0.97

References

1. Pippione AC, Sainas S, Goyal P, Fritzson I, Cassiano GC, Giraudo A, Giorgis M, Tavella TA, Bagnati R, Rolando B, Caing-Carlsson R, Costa FTM, Andrade CH, Al-Karadaghi S, Boschi D, Friemann R, Lolli ML..  (2019)  Hydroxyazole scaffold-based Plasmodium falciparum dihydroorotate dehydrogenase inhibitors: Synthesis, biological evaluation and X-ray structural studies.,  163  [PMID:30529545] [10.1016/j.ejmech.2018.11.044]

Source

Source(1):

• Scientific Literature