ID: ALA4089044

Max Phase: Preclinical

Molecular Formula: C25H36ClN3O5

Molecular Weight: 494.03

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)OC(c2cccc(Cl)c2)CCCCCCNC(=O)CC[C@@H](C=O)NC1=O

Standard InChI:  InChI=1S/C25H36ClN3O5/c1-17(2)14-21-24(32)28-20(16-30)11-12-23(31)27-13-6-4-3-5-10-22(34-25(33)29-21)18-8-7-9-19(26)15-18/h7-9,15-17,20-22H,3-6,10-14H2,1-2H3,(H,27,31)(H,28,32)(H,29,33)/t20-,21-,22?/m0/s1

Standard InChI Key:  MYBRXRWCLUOLOQ-LGTSYYJHSA-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: 494.03

Molecular Weight (Monoisotopic): 493.2343

AlogP: 4.07

#Rotatable Bonds: 4

Polar Surface Area: 113.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.42

CX Basic pKa:

CX LogP: 3.61

CX LogD: 3.61

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.55

Np Likeness Score: 0.49

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