ID: ALA5176252

Max Phase: Preclinical

Molecular Formula: C20H17N3O6

Molecular Weight: 395.37

Representations

Canonical SMILES:  O=C(O)CCNC(=O)c1ccc(-c2cc(-c3ccc(O)c(C(=O)O)c3)n[nH]2)cc1

Standard InChI:  InChI=1S/C20H17N3O6/c24-17-6-5-13(9-14(17)20(28)29)16-10-15(22-23-16)11-1-3-12(4-2-11)19(27)21-8-7-18(25)26/h1-6,9-10,24H,7-8H2,(H,21,27)(H,22,23)(H,25,26)(H,28,29)

Standard InChI Key:  TXOQSJCSYHLIDK-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: 395.37

Molecular Weight (Monoisotopic): 395.1117

AlogP: 2.35

#Rotatable Bonds: 7

Polar Surface Area: 152.61

Molecular Species: ACID

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.90

CX Basic pKa: 2.25

CX LogP: 2.01

CX LogD: -3.83

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.41

Np Likeness Score: -0.94

References

1. Glas C, Naydenova E, Lechner S, Wössner N, Yang L, Dietschreit JCB, Sun H, Jung M, Kuster B, Ochsenfeld C, Bracher F..  (2022)  Development of hetero-triaryls as a new chemotype for subtype-selective and potent Sirt5 inhibition.,  240  [PMID:35853430] [10.1016/j.ejmech.2022.114594]

Source

Source(1):

• Scientific Literature