ID: ALA3928693

Max Phase: Preclinical

Molecular Formula: C33H51N7O16

Molecular Weight: 801.80

Molecule Type: Protein

Representations

Canonical SMILES:  CC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=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](CC(C)C)C(=O)O)[C@@H](C)O

Standard InChI:  InChI=1S/C33H51N7O16/c1-15(2)12-21(33(55)56)38-28(50)18(7-9-24(44)45)36-23(43)14-34-31(53)27(16(3)41)39-29(51)19(8-10-25(46)47)37-30(52)22-6-5-11-40(22)32(54)20(13-26(48)49)35-17(4)42/h15-16,18-22,27,41H,5-14H2,1-4H3,(H,34,53)(H,35,42)(H,36,43)(H,37,52)(H,38,50)(H,39,51)(H,44,45)(H,46,47)(H,48,49)(H,55,56)/t16-,18+,19+,20+,21+,22+,27+/m1/s1

Standard InChI Key:  JNGVVGXJVLYMRP-UBCURMOZSA-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: 801.80

Molecular Weight (Monoisotopic): 801.3392

AlogP: -3.75

#Rotatable Bonds: 24

Polar Surface Area: 364.34

Molecular Species: ACID

HBA: 12

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.32

CX Basic pKa:

CX LogP: -5.00

CX LogD: -17.71

Aromatic Rings: 0

Heavy Atoms: 56

QED Weighted: 0.04

Np Likeness Score: 0.00

References

1. Jiang ZY, Lu MC, You QD..  (2016)  Discovery and Development of Kelch-like ECH-Associated Protein 1. Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction Inhibitors: Achievements, Challenges, and Future Directions.,  59  (24): [PMID:27690435] [10.1021/acs.jmedchem.6b00586]

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