(2S)-1-hydroxy-2-((S)-4-methyl-2-((((4-propylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid

ID: ALA5288267

Max Phase: Preclinical

Molecular Formula: C23H41N3O8S

Molecular Weight: 519.66

Names and Identifiers

Canonical SMILES:  CCCC1CCC(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/C23H41N3O8S/c1-4-5-15-6-8-17(9-7-15)34-23(30)26-18(12-14(2)3)21(28)25-19(22(29)35(31,32)33)13-16-10-11-24-20(16)27/h14-19,22,29H,4-13H2,1-3H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/t15?,16-,17?,18-,19-,22?/m0/s1

Standard InChI Key:  VCQYBHSDNWQLAS-RLGDLGOESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5288267

   ---

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: 519.66

Molecular Weight (Monoisotopic): 519.2614

AlogP: 1.70

#Rotatable Bonds: 12

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: 0.70

CX LogD: -0.59

Aromatic Rings: ┄

Heavy Atoms: 35

QED Weighted: 0.24

Np Likeness Score: 0.48

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