ID: ALA5174049

Max Phase: Preclinical

Molecular Formula: C17H19NO4

Molecular Weight: 301.34

Representations

Canonical SMILES:  O=C(O)c1cc(-c2ccc(CN3CCCCC3)o2)ccc1O

Standard InChI:  InChI=1S/C17H19NO4/c19-15-6-4-12(10-14(15)17(20)21)16-7-5-13(22-16)11-18-8-2-1-3-9-18/h4-7,10,19H,1-3,8-9,11H2,(H,20,21)

Standard InChI Key:  VIFCSESNLGYYPP-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: 301.34

Molecular Weight (Monoisotopic): 301.1314

AlogP: 3.34

#Rotatable Bonds: 4

Polar Surface Area: 73.91

Molecular Species: ZWITTERION

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.56

CX Basic pKa: 8.67

CX LogP: 0.66

CX LogD: 0.65

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.91

Np Likeness Score: -0.73

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