ID: ALA4437588

Max Phase: Preclinical

Molecular Formula: C19H19N3O2

Molecular Weight: 321.38

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1cc(C(=O)NCC(c2ccccc2)c2ccccc2)c(O)n1

Standard InChI:  InChI=1S/C19H19N3O2/c1-22-13-17(19(24)21-22)18(23)20-12-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,13,16H,12H2,1H3,(H,20,23)(H,21,24)

Standard InChI Key:  KOARYAMSCZDPBF-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: 321.38

Molecular Weight (Monoisotopic): 321.1477

AlogP: 2.69

#Rotatable Bonds: 5

Polar Surface Area: 67.15

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.13

CX Basic pKa: 0.32

CX LogP: 3.93

CX LogD: 2.33

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.76

Np Likeness Score: -0.96

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