(2S)-2-((S)-2-((((4-butylcyclohexyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid

ID: ALA5277063

Max Phase: Preclinical

Molecular Formula: C24H43N3O8S

Molecular Weight: 533.69

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H43N3O8S/c1-4-5-6-16-7-9-18(10-8-16)35-24(31)27-19(13-15(2)3)22(29)26-20(23(30)36(32,33)34)14-17-11-12-25-21(17)28/h15-20,23,30H,4-14H2,1-3H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t16?,17-,18?,19-,20-,23?/m0/s1

Standard InChI Key:  WKNCKKOHQQLNCY-ULUMWSQISA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5277063

   ---

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: 533.69

Molecular Weight (Monoisotopic): 533.2771

AlogP: 2.09

#Rotatable Bonds: 13

Polar Surface Area: 171.13

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -1.05

CX Basic pKa: ┄

CX LogP: 1.15

CX LogD: -0.14

Aromatic Rings: ┄

Heavy Atoms: 36

QED Weighted: 0.22

Np Likeness Score: 0.51

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