ID: ALA4070539

Max Phase: Preclinical

Molecular Formula: C25H35ClN3NaO8S

Molecular Weight: 574.10

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1CC[C@@H](C(O)S(=O)(=O)[O-])NC(=O)C2(CCCCC2)NC(=O)OC(c2cccc(Cl)c2)CCCCCN1.[Na+]

Standard InChI:  InChI=1S/C25H36ClN3O8S.Na/c26-18-9-7-8-17(16-18)20-10-3-1-6-15-27-21(30)12-11-19(22(31)38(34,35)36)28-23(32)25(29-24(33)37-20)13-4-2-5-14-25;/h7-9,16,19-20,22,31H,1-6,10-15H2,(H,27,30)(H,28,32)(H,29,33)(H,34,35,36);/q;+1/p-1/t19-,20?,22?;/m0./s1

Standard InChI Key:  YAXBNRVGUCOAPN-VHUMMCJUSA-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: 574.10

Molecular Weight (Monoisotopic): 573.1912

AlogP: 2.97

#Rotatable Bonds: 3

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: -0.80

CX Basic pKa:

CX LogP: 1.53

CX LogD: 0.25

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.34

Np Likeness Score: 0.19

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