(4S,7S)-18-(3-Chlorophenyl)-4-methyl-2,5,10-trioxo-1-oxa-3,6,11-triazacyclooctadecane-7-carbaldehyde

ID: ALA4081164

Chembl Id: CHEMBL4081164

PubChem CID: 137648087

Max Phase: Preclinical

Molecular Formula: C22H30ClN3O5

Molecular Weight: 451.95

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1NC(=O)OC(c2cccc(Cl)c2)CCCCCCNC(=O)CC[C@@H](C=O)NC1=O

Standard InChI:  InChI=1S/C22H30ClN3O5/c1-15-21(29)26-18(14-27)10-11-20(28)24-12-5-3-2-4-9-19(31-22(30)25-15)16-7-6-8-17(23)13-16/h6-8,13-15,18-19H,2-5,9-12H2,1H3,(H,24,28)(H,25,30)(H,26,29)/t15-,18-,19?/m0/s1

Standard InChI Key:  HWGHMDWEDIPVGC-SIYBWXAISA-N

Alternative Forms

1. Parent:

   

   ALA4081164

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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

Calculated Properties

Molecular Weight: 451.95

Molecular Weight (Monoisotopic): 451.1874

AlogP: 3.04

#Rotatable Bonds: 2

Polar Surface Area: 113.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.30

CX Basic pKa: ┄

CX LogP: 2.36

CX LogD: 2.36

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.60

Np Likeness Score: 0.47

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