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

ID: ALA4060842

Chembl Id: CHEMBL4060842

PubChem CID: 137636809

Max Phase: Preclinical

Molecular Formula: C21H28ClN3O5

Molecular Weight: 437.92

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H28ClN3O5/c1-14-20(28)25-17(13-26)9-10-19(27)23-11-4-2-3-8-18(30-21(29)24-14)15-6-5-7-16(22)12-15/h5-7,12-14,17-18H,2-4,8-11H2,1H3,(H,23,27)(H,24,29)(H,25,28)/t14-,17-,18?/m0/s1

Standard InChI Key:  KQRMACFOPNZBJU-LNJPMGEZSA-N

Alternative Forms

1. Parent:

   

   ALA4060842

   ---

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: 437.92

Molecular Weight (Monoisotopic): 437.1717

AlogP: 2.65

#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: 11.25

CX Basic pKa: ┄

CX LogP: 1.91

CX LogD: 1.91

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.62

Np Likeness Score: 0.48

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