tert-Butyl 4-benzyl-4-([((S)-4-methyl-1-oxo-1-[((S)-1-oxo-3-[(S)-2-oxopyrrolidin-3-yl]propan-2-yl)amino]pentan-2-yl)carbamoyl]oxy)piperidine-1-carboxylate

ID: ALA4202812

Chembl Id: CHEMBL4202812

PubChem CID: 145976006

Max Phase: Preclinical

Molecular Formula: C31H46N4O7

Molecular Weight: 586.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)OC1(Cc2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O

Standard InChI:  InChI=1S/C31H46N4O7/c1-21(2)17-25(27(38)33-24(20-36)18-23-11-14-32-26(23)37)34-28(39)41-31(19-22-9-7-6-8-10-22)12-15-35(16-13-31)29(40)42-30(3,4)5/h6-10,20-21,23-25H,11-19H2,1-5H3,(H,32,37)(H,33,38)(H,34,39)/t23-,24-,25-/m0/s1

Standard InChI Key:  UGEDYCZHWKTZHO-SDHOMARFSA-N

Alternative Forms

1. Parent:

   

   ALA4202812

   ---

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: 586.73

Molecular Weight (Monoisotopic): 586.3366

AlogP: 3.35

#Rotatable Bonds: 11

Polar Surface Area: 143.14

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.67

CX Basic pKa: ┄

CX LogP: 2.42

CX LogD: 2.42

Aromatic Rings: 1

Heavy Atoms: 42

QED Weighted: 0.34

Np Likeness Score: 0.20

References

1. Galasiti Kankanamalage AC, Kim Y, Damalanka VC, Rathnayake AD, Fehr AR, Mehzabeen N, Battaile KP, Lovell S, Lushington GH, Perlman S, Chang KO, Groutas WC..  (2018)  Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element.,  150  [PMID:29544147] [10.1016/j.ejmech.2018.03.004]

Source

Source(1):

• Scientific Literature