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

ID: ALA5277581

Max Phase: Preclinical

Molecular Formula: C23H39N3O5

Molecular Weight: 437.58

Names and Identifiers

Canonical SMILES:  CCCC1CCC(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/C23H39N3O5/c1-4-5-16-6-8-19(9-7-16)31-23(30)26-20(12-15(2)3)22(29)25-18(14-27)13-17-10-11-24-21(17)28/h14-20H,4-13H2,1-3H3,(H,24,28)(H,25,29)(H,26,30)/t16?,17-,18-,19?,20-/m0/s1

Standard InChI Key:  BLRXSZOWSREMKN-DHRHBVOQSA-N

Molfile:  

 
     RDKit          2D

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    1.1327   -0.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327   -1.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471   -1.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5615   -1.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471   -0.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615   -0.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2764   -0.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912   -0.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912   -1.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2764    0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774    1.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937    2.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845    2.1465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2970    1.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7449    0.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471    0.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 25 30  1  0
 19 31  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5277581

   ---

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: 437.58

Molecular Weight (Monoisotopic): 437.2890

AlogP: 2.70

#Rotatable Bonds: 11

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: 12.74

CX Basic pKa: ┄

CX LogP: 2.53

CX LogD: 2.53

Aromatic Rings: ┄

Heavy Atoms: 31

QED Weighted: 0.43

Np Likeness Score: 0.63

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