(4S,7S,E)-17-Benzyl-4-isobutyl-2,5,10-trioxo-1-oxa-3,6,11-triazacycloheptadec-13-ene-7-carbaldehyde

ID: ALA4092885

Chembl Id: CHEMBL4092885

PubChem CID: 137654443

Max Phase: Preclinical

Molecular Formula: C25H35N3O5

Molecular Weight: 457.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)OC(Cc2ccccc2)CC/C=C/CNC(=O)CC[C@@H](C=O)NC1=O

Standard InChI:  InChI=1S/C25H35N3O5/c1-18(2)15-22-24(31)27-20(17-29)12-13-23(30)26-14-8-4-7-11-21(33-25(32)28-22)16-19-9-5-3-6-10-19/h3-6,8-10,17-18,20-22H,7,11-16H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/b8-4+/t20-,21?,22-/m0/s1

Standard InChI Key:  WDGQZWBZYAYJRZ-ICZROXFCSA-N

Alternative Forms

1. Parent:

   

   ALA4092885

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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: 457.57

Molecular Weight (Monoisotopic): 457.2577

AlogP: 2.67

#Rotatable Bonds: 5

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: 11.60

CX Basic pKa: ┄

CX LogP: 2.64

CX LogD: 2.64

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.46

Np Likeness Score: 0.86

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