ID: ALA5204083

Max Phase: Preclinical

Molecular Formula: C31H29N3O6

Molecular Weight: 522.56

Representations

Canonical SMILES:  C#CCCCC(=O)Nc1ccc(C(=O)c2ccc(NCc3ccc(-c4ccc(O)c(C(=O)O)c4)o3)cc2)cc1.N

Standard InChI:  InChI=1S/C31H26N2O6.H3N/c1-2-3-4-5-29(35)33-24-13-8-21(9-14-24)30(36)20-6-11-23(12-7-20)32-19-25-15-17-28(39-25)22-10-16-27(34)26(18-22)31(37)38;/h1,6-18,32,34H,3-5,19H2,(H,33,35)(H,37,38);1H3

Standard InChI Key:  ZBLNPPNIIAMDSB-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: 522.56

Molecular Weight (Monoisotopic): 522.1791

AlogP: 5.94

#Rotatable Bonds: 11

Polar Surface Area: 128.87

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.73

CX Basic pKa: 1.89

CX LogP: 5.35

CX LogD: 2.22

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.11

Np Likeness Score: -0.66

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