(4S,7S)-4-Isobutyl-2,5,10-trioxo-17-pentyl-1-oxa-3,6,11-triazacycloheptadecane-7-carbaldehyde

ID: ALA4083679

Chembl Id: CHEMBL4083679

PubChem CID: 137647732

Max Phase: Preclinical

Molecular Formula: C23H41N3O5

Molecular Weight: 439.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCC1CCCCCNC(=O)CC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)O1

Standard InChI:  InChI=1S/C23H41N3O5/c1-4-5-7-10-19-11-8-6-9-14-24-21(28)13-12-18(16-27)25-22(29)20(15-17(2)3)26-23(30)31-19/h16-20H,4-15H2,1-3H3,(H,24,28)(H,25,29)(H,26,30)/t18-,19?,20-/m0/s1

Standard InChI Key:  DCEWVPIHTACHKJ-WMEOFMBSSA-N

Alternative Forms

1. Parent:

   

   ALA4083679

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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: 439.60

Molecular Weight (Monoisotopic): 439.3046

AlogP: 3.23

#Rotatable Bonds: 7

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: 11.68

CX Basic pKa: ┄

CX LogP: 3.05

CX LogD: 3.05

Aromatic Rings: ┄

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: 0.98

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