ID: ALA4100117

Max Phase: Preclinical

Molecular Formula: C23H42N3NaO8S

Molecular Weight: 521.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCC1CCCCCNC(=O)CC[C@@H](C(O)S(=O)(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)O1.[Na+]

Standard InChI:  InChI=1S/C23H43N3O8S.Na/c1-4-5-7-10-17-11-8-6-9-14-24-20(27)13-12-18(22(29)35(31,32)33)25-21(28)19(15-16(2)3)26-23(30)34-17;/h16-19,22,29H,4-15H2,1-3H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33);/q;+1/p-1/t17?,18-,19-,22?;/m0./s1

Standard InChI Key:  INNJVFVHUXQTRX-UPGINFCVSA-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: 521.68

Molecular Weight (Monoisotopic): 521.2771

AlogP: 2.24

#Rotatable Bonds: 8

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: -1.03

CX Basic pKa:

CX LogP: 1.23

CX LogD: -0.07

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.24

Np Likeness Score: 0.89

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