ID: ALA5270467

Max Phase: Preclinical

Molecular Formula: C19H22N4O8

Molecular Weight: 434.41

Representations

Canonical SMILES:  N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O

Standard InChI:  InChI=1S/C19H22N4O8/c20-11(6-15(24)25)17(28)22-13(7-16(26)27)18(29)23-14(19(30)31)5-9-8-21-12-4-2-1-3-10(9)12/h1-4,8,11,13-14,21H,5-7,20H2,(H,22,28)(H,23,29)(H,24,25)(H,26,27)(H,30,31)/t11-,13-,14-/m0/s1

Standard InChI Key:  KGAJCJXBEWLQDZ-UBHSHLNASA-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: 434.41

Molecular Weight (Monoisotopic): 434.1438

AlogP: -0.96

#Rotatable Bonds: 11

Polar Surface Area: 211.91

Molecular Species: ACID

HBA: 6

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.27

CX Basic pKa: 8.23

CX LogP: -3.73

CX LogD: -10.03

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.23

Np Likeness Score: 0.27

References

1. Mou Y, Wen S, Li YX, Gao XX, Zhang X, Jiang ZY..  (2020)  Recent progress in Keap1-Nrf2 protein-protein interaction inhibitors.,  202  [PMID:32668381] [10.1016/j.ejmech.2020.112532]

Source

Source(1):

• Scientific Literature