ID: ALA4531762

Max Phase: Preclinical

Molecular Formula: C23H35N3O6

Molecular Weight: 449.55

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@@H](C=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C23H35N3O6/c1-15(2)10-18(12-27)24-22(30)20(13-28)25-21(29)19(11-16(3)4)26-23(31)32-14-17-8-6-5-7-9-17/h5-9,12,15-16,18-20,28H,10-11,13-14H2,1-4H3,(H,24,30)(H,25,29)(H,26,31)/t18-,19-,20-/m0/s1

Standard InChI Key:  TZHJBNKSJNBSRM-UFYCRDLUSA-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: 449.55

Molecular Weight (Monoisotopic): 449.2526

AlogP: 1.53

#Rotatable Bonds: 13

Polar Surface Area: 133.83

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.07

CX Basic pKa:

CX LogP: 1.81

CX LogD: 1.81

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.34

Np Likeness Score: 0.33

References

1. Pehere AD, Nguyen S, Garlick SK, Wilson DW, Hudson I, Sykes MJ, Morton JD, Abell AD..  (2019)  Tripeptide analogues of MG132 as protease inhibitors.,  27  (2): [PMID:30581047] [10.1016/j.bmc.2018.12.022]

Source

Source(1):

• Scientific Literature