ID: ALA4451149

Max Phase: Preclinical

Molecular Formula: C13H15N3O3

Molecular Weight: 261.28

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(Cc1c(C(=O)O)c(O)nn1C)c1ccccc1

Standard InChI:  InChI=1S/C13H15N3O3/c1-15(9-6-4-3-5-7-9)8-10-11(13(18)19)12(17)14-16(10)2/h3-7H,8H2,1-2H3,(H,14,17)(H,18,19)

Standard InChI Key:  WKFNJMDGGOCESI-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: 261.28

Molecular Weight (Monoisotopic): 261.1113

AlogP: 1.46

#Rotatable Bonds: 4

Polar Surface Area: 78.59

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.07

CX Basic pKa: 1.45

CX LogP: 2.60

CX LogD: -2.10

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.87

Np Likeness Score: -1.03

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