ID: ALA5277720

Max Phase: Preclinical

Molecular Formula: C28H31N3O3

Molecular Weight: 457.57

Representations

Canonical SMILES:  CCCCC1CCCN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)c1

Standard InChI:  InChI=1S/C28H31N3O3/c1-2-3-10-23-12-6-15-30(23)27(32)22-9-4-7-20(16-22)21-8-5-11-24(17-21)31-26(19-13-14-19)25(18-29-31)28(33)34/h4-5,7-9,11,16-19,23H,2-3,6,10,12-15H2,1H3,(H,33,34)

Standard InChI Key:  BVWKAUMFAYUKCN-UHFFFAOYSA-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: 457.57

Molecular Weight (Monoisotopic): 457.2365

AlogP: 5.91

#Rotatable Bonds: 8

Polar Surface Area: 75.43

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.43

CX Basic pKa: 0.87

CX LogP: 5.52

CX LogD: 2.12

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: -1.14

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