3-(4-((3-((2-aminoethyl)carbamoyl)-4-hydroxyphenyl)diazenyl)benzamido)propanoate Sodium

ID: ALA5183039

Chembl Id: CHEMBL5183039

PubChem CID: 168278453

Max Phase: Preclinical

Molecular Formula: C19H20N5NaO5

Molecular Weight: 399.41

Names and Identifiers

Canonical SMILES:  NCCNC(=O)c1cc(/N=N/c2ccc(C(=O)NCCC(=O)[O-])cc2)ccc1O.[Na+]

Standard InChI:  InChI=1S/C19H21N5O5.Na/c20-8-10-22-19(29)15-11-14(5-6-16(15)25)24-23-13-3-1-12(2-4-13)18(28)21-9-7-17(26)27;/h1-6,11,25H,7-10,20H2,(H,21,28)(H,22,29)(H,26,27);/q;+1/p-1/b24-23+;

Standard InChI Key:  OQKAYUZZAMZYMC-XMXXDQCKSA-M

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: 399.41

Molecular Weight (Monoisotopic): 399.1543

AlogP: 1.70

#Rotatable Bonds: 9

Polar Surface Area: 166.47

Molecular Species: ZWITTERION

HBA: 7

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.57

CX Basic pKa: 9.16

CX LogP: -0.48

CX LogD: -1.29

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.40

Np Likeness Score: -0.56

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