ID: ALA3617787

Max Phase: Preclinical

Molecular Formula: C36H49N7O18

Molecular Weight: 867.82

Molecule Type: Protein

Representations

Canonical SMILES:  CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O

Standard InChI:  InChI=1S/C36H49N7O18/c1-17(44)30(35(59)37-16-25(46)39-20(8-11-26(47)48)31(55)42-24(36(60)61)14-19-6-4-3-5-7-19)43-33(57)22(10-13-28(51)52)40-32(56)21(9-12-27(49)50)41-34(58)23(15-29(53)54)38-18(2)45/h3-7,17,20-24,30,44H,8-16H2,1-2H3,(H,37,59)(H,38,45)(H,39,46)(H,40,56)(H,41,58)(H,42,55)(H,43,57)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,60,61)/t17-,20+,21+,22+,23+,24+,30+/m1/s1

Standard InChI Key:  ZXBJGVKYUXGMIU-WYPAPEJYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 867.82

Molecular Weight (Monoisotopic): 867.3134

AlogP: -4.19

#Rotatable Bonds: 28

Polar Surface Area: 410.43

Molecular Species: ACID

HBA: 13

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 25

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.16

CX Basic pKa:

CX LogP: -5.22

CX LogD: -21.21

Aromatic Rings: 1

Heavy Atoms: 61

QED Weighted: 0.04

Np Likeness Score: 0.10

References

1. Bertrand HC, Schaap M, Baird L, Georgakopoulos ND, Fowkes A, Thiollier C, Kachi H, Dinkova-Kostova AT, Wells G..  (2015)  Design, Synthesis, and Evaluation of Triazole Derivatives That Induce Nrf2 Dependent Gene Products and Inhibit the Keap1-Nrf2 Protein-Protein Interaction.,  58  (18): [PMID:26348784] [10.1021/acs.jmedchem.5b00602]

2. Li Q, Xing S, Chen Y, Liao Q, Li Q, Liu Y, He S, Feng F, Chen Y, Zhang J, Liu W, Guo Q, Sun Y, Sun H..  (2020)  Reasonably activating Nrf2: A long-term, effective and controllable strategy for neurodegenerative diseases.,  185  [PMID:31735576] [10.1016/j.ejmech.2019.111862]

3. 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