ID: ALA4061915

Max Phase: Preclinical

Molecular Formula: C26H37ClN3NaO8S

Molecular Weight: 588.12

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1CC[C@@H](C(O)S(=O)(=O)[O-])NC(=O)C2(CCCCC2)NC(=O)OC(c2cccc(Cl)c2)CCCCCCN1.[Na+]

Standard InChI:  InChI=1S/C26H38ClN3O8S.Na/c27-19-10-8-9-18(17-19)21-11-4-1-2-7-16-28-22(31)13-12-20(23(32)39(35,36)37)29-24(33)26(30-25(34)38-21)14-5-3-6-15-26;/h8-10,17,20-21,23,32H,1-7,11-16H2,(H,28,31)(H,29,33)(H,30,34)(H,35,36,37);/q;+1/p-1/t20-,21?,23?;/m0./s1

Standard InChI Key:  VHYRPKWOABGPDW-TUKXYOOQSA-M

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: 588.12

Molecular Weight (Monoisotopic): 587.2068

AlogP: 3.36

#Rotatable Bonds: 3

Polar Surface Area: 171.13

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -0.80

CX Basic pKa:

CX LogP: 1.98

CX LogD: 0.70

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.33

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