ID: ALA4097169

Max Phase: Preclinical

Molecular Formula: C24H34ClN3O5

Molecular Weight: 480.01

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)NC1=O

Standard InChI:  InChI=1S/C24H34ClN3O5/c1-16(2)13-20-23(31)27-19(15-29)10-11-22(30)26-12-5-3-4-9-21(33-24(32)28-20)17-7-6-8-18(25)14-17/h6-8,14-16,19-21H,3-5,9-13H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t19-,20-,21?/m0/s1

Standard InChI Key:  SLSRKMHKFXIPNM-AHTKWCMKSA-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: 480.01

Molecular Weight (Monoisotopic): 479.2187

AlogP: 3.68

#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: 11.38

CX Basic pKa:

CX LogP: 3.17

CX LogD: 3.17

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.57

Np Likeness Score: 0.50

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