ID: ALA4089459

Max Phase: Preclinical

Molecular Formula: C28H39ClN4O6

Molecular Weight: 563.10

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)C(=O)NC2CC2)NC1=O

Standard InChI:  InChI=1S/C28H39ClN4O6/c1-17(2)15-22-26(36)32-21(25(35)27(37)31-20-10-11-20)12-13-24(34)30-14-5-3-4-9-23(39-28(38)33-22)18-7-6-8-19(29)16-18/h6-8,16-17,20-23H,3-5,9-15H2,1-2H3,(H,30,34)(H,31,37)(H,32,36)(H,33,38)/t21-,22-,23?/m0/s1

Standard InChI Key:  FWRZYYLGXKAJNK-OJSMNCEXSA-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: 563.10

Molecular Weight (Monoisotopic): 562.2558

AlogP: 3.32

#Rotatable Bonds: 6

Polar Surface Area: 142.70

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.15

CX Basic pKa:

CX LogP: 3.50

CX LogD: 3.50

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.39

Np Likeness Score: 0.07

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