Triethylammonium 5-{5-{[N-benzyl-N-(furan-2-ylmethyl)amino]methyl}furan-2-yl}-2-hydroxybenzoate

ID: ALA5177237

Chembl Id: CHEMBL5177237

PubChem CID: 168274592

Max Phase: Preclinical

Molecular Formula: C30H36N2O5

Molecular Weight: 403.43

Names and Identifiers

Canonical SMILES:  CCN(CC)CC.O=C(O)c1cc(-c2ccc(CN(Cc3ccccc3)Cc3ccco3)o2)ccc1O

Standard InChI:  InChI=1S/C24H21NO5.C6H15N/c26-22-10-8-18(13-21(22)24(27)28)23-11-9-20(30-23)16-25(15-19-7-4-12-29-19)14-17-5-2-1-3-6-17;1-4-7(5-2)6-3/h1-13,26H,14-16H2,(H,27,28);4-6H2,1-3H3

Standard InChI Key:  DWLBYTCTLVBDCO-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

Calculated Properties

Molecular Weight: 403.43

Molecular Weight (Monoisotopic): 403.1420

AlogP: 5.15

#Rotatable Bonds: 8

Polar Surface Area: 87.05

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.65

CX Basic pKa: 7.08

CX LogP: 2.33

CX LogD: 1.97

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.42

Np Likeness Score: -0.92

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