ID: ALA4061303

Max Phase: Preclinical

Molecular Formula: C24H35ClN3NaO8S

Molecular Weight: 562.09

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)OC(c2cccc(Cl)c2)CCCCCNC(=O)CC[C@@H](C(O)S(=O)(=O)[O-])NC1=O.[Na+]

Standard InChI:  InChI=1S/C24H36ClN3O8S.Na/c1-15(2)13-19-22(30)27-18(23(31)37(33,34)35)10-11-21(29)26-12-5-3-4-9-20(36-24(32)28-19)16-7-6-8-17(25)14-16;/h6-8,14-15,18-20,23,31H,3-5,9-13H2,1-2H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35);/q;+1/p-1/t18-,19-,20?,23?;/m0./s1

Standard InChI Key:  IJNBFMZDMKUUJI-BZZQEFCISA-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: 562.09

Molecular Weight (Monoisotopic): 561.1912

AlogP: 2.68

#Rotatable Bonds: 5

Polar Surface Area: 171.13

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -1.03

CX Basic pKa:

CX LogP: 1.34

CX LogD: 0.05

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.34

Np Likeness Score: 0.46

References

1. Damalanka VC, Kim Y, Galasiti Kankanamalage AC, Lushington GH, Mehzabeen N, Battaile KP, Lovell S, Chang KO, Groutas WC..  (2017)  Design, synthesis, and evaluation of a novel series of macrocyclic inhibitors of norovirus 3CL protease.,  127  [PMID:28038326] [10.1016/j.ejmech.2016.12.033]

Source

Source(1):

• Scientific Literature