ID: ALA4569109

Max Phase: Preclinical

Molecular Formula: C16H18N2O4

Molecular Weight: 302.33

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1nc(OCC2CC2)c(C(=O)O)c1COc1ccccc1

Standard InChI:  InChI=1S/C16H18N2O4/c1-18-13(10-21-12-5-3-2-4-6-12)14(16(19)20)15(17-18)22-9-11-7-8-11/h2-6,11H,7-10H2,1H3,(H,19,20)

Standard InChI Key:  CRZPSCCTCRYCQI-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: 302.33

Molecular Weight (Monoisotopic): 302.1267

AlogP: 2.49

#Rotatable Bonds: 7

Polar Surface Area: 73.58

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.02

CX Basic pKa:

CX LogP: 2.76

CX LogD: -0.38

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.85

Np Likeness Score: -0.82

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