ID: ALA4879354

Max Phase: Preclinical

Molecular Formula: C31H45N3O6

Molecular Weight: 555.72

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H]1Cc2ccc(cc2)OCCCCCCCC(=O)N2CCC[C@H]2C(=O)N1)C(=O)[C@@]1(C)CO1

Standard InChI:  InChI=1S/C31H45N3O6/c1-21(2)18-24(28(36)31(3)20-40-31)32-29(37)25-19-22-12-14-23(15-13-22)39-17-8-6-4-5-7-11-27(35)34-16-9-10-26(34)30(38)33-25/h12-15,21,24-26H,4-11,16-20H2,1-3H3,(H,32,37)(H,33,38)/t24-,25-,26-,31+/m0/s1

Standard InChI Key:  JGOIJEASWGNILT-WJQRCLFPSA-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: 555.72

Molecular Weight (Monoisotopic): 555.3308

AlogP: 3.33

#Rotatable Bonds: 6

Polar Surface Area: 117.34

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.21

CX Basic pKa:

CX LogP: 3.83

CX LogD: 3.83

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.52

Np Likeness Score: 0.80

References

1. Lee MJ, Bhattarai D, Jang H, Baek A, Yeo IJ, Lee S, Miller Z, Lee S, Hong JT, Kim DE, Lee W, Kim KB..  (2021)  Macrocyclic Immunoproteasome Inhibitors as a Potential Therapy for Alzheimer's Disease.,  64  (15.0): [PMID:34309393] [10.1021/acs.jmedchem.1c00291]

Source

Source(1):

• Scientific Literature