ID: ALA5182027

Max Phase: Preclinical

Molecular Formula: C18H17BrN2O4

Molecular Weight: 388.22

Representations

Canonical SMILES:  N.O=C(O)c1cc(-c2ccc(CNc3ccc(Br)cc3)o2)ccc1O

Standard InChI:  InChI=1S/C18H14BrNO4.H3N/c19-12-2-4-13(5-3-12)20-10-14-6-8-17(24-14)11-1-7-16(21)15(9-11)18(22)23;/h1-9,20-21H,10H2,(H,22,23);1H3

Standard InChI Key:  MVHXINROGSSELN-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 388.22

Molecular Weight (Monoisotopic): 387.0106

AlogP: 4.73

#Rotatable Bonds: 5

Polar Surface Area: 82.70

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.48

CX Basic pKa: 3.14

CX LogP: 3.79

CX LogD: 1.07

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.59

Np Likeness Score: -0.76

References

1. Moya-Garzon MD, Rodriguez-Rodriguez B, Martin-Higueras C, Franco-Montalban F, Fernandes MX, Gomez-Vidal JA, Pey AL, Salido E, Diaz-Gavilan M..  (2022)  New salicylic acid derivatives, double inhibitors of glycolate oxidase and lactate dehydrogenase, as effective agents decreasing oxalate production.,  237  [PMID:35500475] [10.1016/j.ejmech.2022.114396]

Source

Source(1):

• Scientific Literature