benzyl ((S)-1-(((S)-1,2-dioxo-1-((pyridin-2-ylmethyl)amino)hexan-3-yl)amino)-4-methyl-1-oxopentan-2-yl)carbamate

ID: ALA5266148

Chembl Id: CHEMBL5266148

Max Phase: Preclinical

Molecular Formula: C26H34N4O5

Molecular Weight: 482.58

Names and Identifiers

Canonical SMILES:  CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccn1

Standard InChI:  InChI=1S/C26H34N4O5/c1-4-10-21(23(31)25(33)28-16-20-13-8-9-14-27-20)29-24(32)22(15-18(2)3)30-26(34)35-17-19-11-6-5-7-12-19/h5-9,11-14,18,21-22H,4,10,15-17H2,1-3H3,(H,28,33)(H,29,32)(H,30,34)/t21-,22-/m0/s1

Standard InChI Key:  PLVWMBFPIAQRHK-VXKWHMMOSA-N

Alternative Forms

1. Parent:

   

   ALA5266148

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 482.58

Molecular Weight (Monoisotopic): 482.2529

AlogP: 2.89

#Rotatable Bonds: 13

Polar Surface Area: 126.49

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.78

CX Basic pKa: 4.14

CX LogP: 3.56

CX LogD: 3.56

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -0.77

References

1. Yang H, Yang J..  (2021)  A review of the latest research on M^pro targeting SARS-COV inhibitors.,  12  (7.0): [PMID:34355175] [10.1039/D1MD00066G]

2. La Monica G, Bono A, Lauria A, Martorana A..  (2022)  Targeting SARS-CoV-2 Main Protease for Treatment of COVID-19: Covalent Inhibitors Structure-Activity Relationship Insights and Evolution Perspectives.,  65  (19.0): [PMID:36169610] [10.1021/acs.jmedchem.2c01005]

3. Wasilewicz A, Kirchweger B, Bojkova D, Abi Saad MJ, Langeder J, Bütikofer M, Adelsberger S, Grienke U, Cinatl J, Petermann O, Scapozza L, Orts J, Kirchmair J, Rabenau HF, Rollinger JM..  (2023)  Identification of Natural Products Inhibiting SARS-CoV-2 by Targeting Viral Proteases: A Combined in Silico and in Vitro Approach.,  86  (2.0): [PMID:36651644] [10.1021/acs.jnatprod.2c00843]

4. Gao K, Wang R, Chen J, Tepe JJ, Huang F, Wei GW..  (2021)  Perspectives on SARS-CoV-2 Main Protease Inhibitors.,  64  (23.0): [PMID:34798775] [10.1021/acs.jmedchem.1c00409]

Source

Source(1):

• Scientific Literature