ID: ALA4160447

Max Phase: Preclinical

Molecular Formula: C30H33N5O3

Molecular Weight: 511.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](Oc1cccc(-c2cccc(-n3ncc(C(=O)O)c3[C@@H]3C[C@H]3c3cn(C)nn3)c2)c1)C1CCCCC1

Standard InChI:  InChI=1S/C30H33N5O3/c1-19(20-8-4-3-5-9-20)38-24-13-7-11-22(15-24)21-10-6-12-23(14-21)35-29(27(17-31-35)30(36)37)26-16-25(26)28-18-34(2)33-32-28/h6-7,10-15,17-20,25-26H,3-5,8-9,16H2,1-2H3,(H,36,37)/t19-,25+,26+/m0/s1

Standard InChI Key:  VZVCHNYRESPRBX-AFWDCEBSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 511.63

Molecular Weight (Monoisotopic): 511.2583

AlogP: 5.98

#Rotatable Bonds: 8

Polar Surface Area: 95.06

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.43

CX Basic pKa: 0.96

CX LogP: 5.96

CX LogD: 2.56

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.31

Np Likeness Score: -0.99

References

1. Pallesen JS, Tran KT, Bach A..  (2018)  Non-covalent Small-Molecule Kelch-like ECH-Associated Protein 1-Nuclear Factor Erythroid 2-Related Factor 2 (Keap1-Nrf2) Inhibitors and Their Potential for Targeting Central Nervous System Diseases.,  61  (18): [PMID:29750408] [10.1021/acs.jmedchem.8b00358]

2. 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