ID: ALA4173836

Max Phase: Preclinical

Molecular Formula: C23H30ClN3O5

Molecular Weight: 463.96

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@@H](C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)N1CC(Cc2cccc(Cl)c2)OC1=O

Standard InChI:  InChI=1S/C23H30ClN3O5/c1-14(2)8-20(22(30)26-18(13-28)11-16-6-7-25-21(16)29)27-12-19(32-23(27)31)10-15-4-3-5-17(24)9-15/h3-5,9,13-14,16,18-20H,6-8,10-12H2,1-2H3,(H,25,29)(H,26,30)/t16-,18-,19?,20-/m0/s1

Standard InChI Key:  HPMLVVHQNDVVJA-ZXBFEJPJSA-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: 463.96

Molecular Weight (Monoisotopic): 463.1874

AlogP: 2.33

#Rotatable Bonds: 10

Polar Surface Area: 104.81

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.54

CX Basic pKa:

CX LogP: 2.28

CX LogD: 2.28

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.52

Np Likeness Score: 0.07

References

1. Damalanka VC, Kim Y, Galasiti Kankanamalage AC, Rathnayake AD, Mehzabeen N, Battaile KP, Lovell S, Nguyen HN, Lushington GH, Chang KO, Groutas WC..  (2018)  Structure-guided design, synthesis and evaluation of oxazolidinone-based inhibitors of norovirus 3CL protease.,  143  [PMID:29227928] [10.1016/j.ejmech.2017.12.014]

2. Damalanka VC, Kim Y, Galasiti Kankanamalage AC, Rathnayake AD, Mehzabeen N, Battaile KP, Lovell S, Nguyen HN, Lushington GH, Chang KO, Groutas WC..  (2018)  Structure-guided design, synthesis and evaluation of oxazolidinone-based inhibitors of norovirus 3CL protease.,  143  [PMID:29227928] [10.1016/j.ejmech.2017.12.014]

Source

Source(1):

• Scientific Literature