ID: ALA4648717

Max Phase: Preclinical

Molecular Formula: C26H27N3O6

Molecular Weight: 477.52

Molecule Type: Unknown

Representations

Canonical SMILES:  NC(=O)[C@H]1CC[C@H]1C(=O)N1CCc2c(OCCO)cccc2[C@H]1CN1C(=O)c2ccccc2C1=O

Standard InChI:  InChI=1S/C26H27N3O6/c27-23(31)17-8-9-20(17)24(32)28-11-10-16-15(6-3-7-22(16)35-13-12-30)21(28)14-29-25(33)18-4-1-2-5-19(18)26(29)34/h1-7,17,20-21,30H,8-14H2,(H2,27,31)/t17-,20+,21+/m0/s1

Standard InChI Key:  XWMQKSXJPOIISN-IOMROCGXSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 477.52

Molecular Weight (Monoisotopic): 477.1900

AlogP: 1.29

#Rotatable Bonds: 7

Polar Surface Area: 130.24

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.78

CX LogD: 0.78

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.58

Np Likeness Score: -0.28

References

1. Ontoria JM, Biancofiore I, Fezzardi P, Ferrigno F, Torrente E, Colarusso S, Bianchi E, Andreini M, Patsilinakos A, Kempf G, Augustin M, Steinbacher S, Summa V, Pacifici R, Muñoz-Sanjuan I, Park L, Bresciani A, Dominguez C, Sherman LT, Harper S..  (2020)  Combined Peptide and Small-Molecule Approach toward Nonacidic THIQ Inhibitors of the KEAP1/NRF2 Interaction.,  11  (5): [PMID:32435379] [10.1021/acsmedchemlett.9b00594]

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