ID: ALA4067529

Max Phase: Preclinical

Molecular Formula: C25H44N2O6

Molecular Weight: 468.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCC[C@H]1O[C@@H]1C(OC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NC(C)(C)C

Standard InChI:  InChI=1S/C25H44N2O6/c1-8-9-10-11-12-15-18-19(31-18)20(21(28)26-24(2,3)4)32-22(29)17-14-13-16-27(17)23(30)33-25(5,6)7/h17-20H,8-16H2,1-7H3,(H,26,28)/t17-,18+,19-,20?/m0/s1

Standard InChI Key:  KMRWXBCFRLDGCG-COHPWVSRSA-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: 468.64

Molecular Weight (Monoisotopic): 468.3199

AlogP: 4.34

#Rotatable Bonds: 10

Polar Surface Area: 97.47

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.50

CX LogD: 4.50

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.29

Np Likeness Score: 0.01

References

1. Dos Santos DA, Deobald AM, Cornelio VE, Ávila RMD, Cornea RC, Bernasconi GCR, Paixão MW, Vieira PC, Corrêa AG..  (2017)  Asymmetric synthesis and evaluation of epoxy-α-acyloxycarboxamides as selective inhibitors of cathepsin L.,  25  (17): [PMID:28720327] [10.1016/j.bmc.2017.06.048]

Source

Source(1):

• Scientific Literature