ID: ALA4099190

Max Phase: Preclinical

Molecular Formula: C25H34ClN3O5

Molecular Weight: 492.02

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C25H34ClN3O5/c26-19-9-7-8-18(16-19)21-10-3-1-6-15-27-22(31)12-11-20(17-30)28-23(32)25(29-24(33)34-21)13-4-2-5-14-25/h7-9,16-17,20-21H,1-6,10-15H2,(H,27,31)(H,28,32)(H,29,33)/t20-,21?/m0/s1

Standard InChI Key:  COSKSTCIEFTPEO-BGERDNNASA-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: 492.02

Molecular Weight (Monoisotopic): 491.2187

AlogP: 3.96

#Rotatable Bonds: 2

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: 11.29

CX Basic pKa:

CX LogP: 3.37

CX LogD: 3.37

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.54

Np Likeness Score: 0.20

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