ID: ALA4091852

Max Phase: Preclinical

Molecular Formula: C25H37N3O5

Molecular Weight: 459.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)OC(Cc2ccccc2)CCCCCNC(=O)CC[C@@H](C=O)NC1=O

Standard InChI:  InChI=1S/C25H37N3O5/c1-18(2)15-22-24(31)27-20(17-29)12-13-23(30)26-14-8-4-7-11-21(33-25(32)28-22)16-19-9-5-3-6-10-19/h3,5-6,9-10,17-18,20-22H,4,7-8,11-16H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t20-,21?,22-/m0/s1

Standard InChI Key:  VAUXXFOKPJQVFM-NHNZYLEHSA-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: 459.59

Molecular Weight (Monoisotopic): 459.2733

AlogP: 2.89

#Rotatable Bonds: 5

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: 11.62

CX Basic pKa:

CX LogP: 2.85

CX LogD: 2.85

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.59

Np Likeness Score: 0.66

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