ID: ALA4091458

Max Phase: Preclinical

Molecular Formula: C26H36ClN3O5

Molecular Weight: 506.04

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C[C@@H]1CCC(=O)NCCCCCCC(c2cccc(Cl)c2)OC(=O)NC2(CCCCC2)C(=O)N1

Standard InChI:  InChI=1S/C26H36ClN3O5/c27-20-10-8-9-19(17-20)22-11-4-1-2-7-16-28-23(32)13-12-21(18-31)29-24(33)26(30-25(34)35-22)14-5-3-6-15-26/h8-10,17-18,21-22H,1-7,11-16H2,(H,28,32)(H,29,33)(H,30,34)/t21-,22?/m0/s1

Standard InChI Key:  LTZLQURXANTHLY-HMTLIYDFSA-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: 506.04

Molecular Weight (Monoisotopic): 505.2343

AlogP: 4.35

#Rotatable Bonds: 2

Polar Surface Area: 113.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.34

CX Basic pKa:

CX LogP: 3.81

CX LogD: 3.81

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.52

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