4-butylcyclohexyl ((S)-4-methyl-1-oxo-1-(((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)pentan-2-yl)carbamate

ID: ALA5285707

Max Phase: Preclinical

Molecular Formula: C24H41N3O5

Molecular Weight: 451.61

Names and Identifiers

Canonical SMILES:  CCCCC1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)CC1

Standard InChI:  InChI=1S/C24H41N3O5/c1-4-5-6-17-7-9-20(10-8-17)32-24(31)27-21(13-16(2)3)23(30)26-19(15-28)14-18-11-12-25-22(18)29/h15-21H,4-14H2,1-3H3,(H,25,29)(H,26,30)(H,27,31)/t17?,18-,19-,20?,21-/m0/s1

Standard InChI Key:  FOLCUFKJHSQMEL-BIXPGCQOSA-N

Molfile:  

 
     RDKit          2D

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    4.3487    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4349    1.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512    2.5589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2421    2.1467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6546    1.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18  3  1  0
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 27 28  1  0
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 24 29  1  0
 18 30  2  0
  1 31  1  0
  1 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5285707

   ---

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: 451.61

Molecular Weight (Monoisotopic): 451.3046

AlogP: 3.09

#Rotatable Bonds: 12

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: 12.73

CX Basic pKa: ┄

CX LogP: 2.97

CX LogD: 2.97

Aromatic Rings: ┄

Heavy Atoms: 32

QED Weighted: 0.39

Np Likeness Score: 0.66

References

1. 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