ID: ALA4166569

Max Phase: Preclinical

Molecular Formula: C23H31ClN3NaO8S

Molecular Weight: 546.04

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C23H32ClN3O8S.Na/c1-13(2)8-19(27-12-17(35-23(27)31)10-14-4-3-5-16(24)9-14)21(29)26-18(22(30)36(32,33)34)11-15-6-7-25-20(15)28;/h3-5,9,13,15,17-19,22,30H,6-8,10-12H2,1-2H3,(H,25,28)(H,26,29)(H,32,33,34);/q;+1/p-1/t15-,17?,18-,19-,22?;/m0./s1

Standard InChI Key:  IDFSZOBFENHNGI-CWEIXUFESA-M

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: 546.04

Molecular Weight (Monoisotopic): 545.1599

AlogP: 1.34

#Rotatable Bonds: 11

Polar Surface Area: 162.34

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -0.86

CX Basic pKa:

CX LogP: 0.48

CX LogD: -0.84

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: -0.01

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