ID: ALA4514989

Max Phase: Preclinical

Molecular Formula: C12H13N3O3

Molecular Weight: 247.25

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1nc(O)c(C(=O)O)c1CNc1ccccc1

Standard InChI:  InChI=1S/C12H13N3O3/c1-15-9(10(12(17)18)11(16)14-15)7-13-8-5-3-2-4-6-8/h2-6,13H,7H2,1H3,(H,14,16)(H,17,18)

Standard InChI Key:  YXURSAIUJSPFDO-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: 247.25

Molecular Weight (Monoisotopic): 247.0957

AlogP: 1.44

#Rotatable Bonds: 4

Polar Surface Area: 87.38

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.86

CX Basic pKa: 3.56

CX LogP: 1.34

CX LogD: -2.74

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.76

Np Likeness Score: -0.90

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