((S)-4-methyl-1-(((S)-1-(((S)-5-methyl-1,2-dioxo-1-(phenylamino)hexan-3-yl)amino)-1-oxo-3-phenylpropan-2-yl)amino)-1-oxopentan-2-yl)carbamic acid benzyl ester

ID: ALA4742723

PubChem CID: 162645637

Max Phase: Preclinical

Molecular Formula: C36H44N4O6

Molecular Weight: 628.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)Nc1ccccc1

Standard InChI:  InChI=1S/C36H44N4O6/c1-24(2)20-29(32(41)35(44)37-28-18-12-7-13-19-28)38-34(43)31(22-26-14-8-5-9-15-26)39-33(42)30(21-25(3)4)40-36(45)46-23-27-16-10-6-11-17-27/h5-19,24-25,29-31H,20-23H2,1-4H3,(H,37,44)(H,38,43)(H,39,42)(H,40,45)/t29-,30-,31-/m0/s1

Standard InChI Key:  HUXZYRMNXVAVPZ-CHQNGUEUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4742723

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 628.77

Molecular Weight (Monoisotopic): 628.3261

AlogP: 4.79

#Rotatable Bonds: 16

Polar Surface Area: 142.70

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.50

CX Basic pKa: ┄

CX LogP: 6.40

CX LogD: 6.40

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.17

Np Likeness Score: -0.34

References

1. Wang J,Liang B,Chen Y,Fuk-Woo Chan J,Yuan S,Ye H,Nie L,Zhou J,Wu Y,Wu M,Huang LS,An J,Warshel A,Yuen KY,Ciechanover A,Huang Z,Xu Y.  (2021)  A new class of α-ketoamide derivatives with potent anticancer and anti-SARS-CoV-2 activities.,  215  [PMID:33639344] [10.1016/j.ejmech.2021.113267]

Source

Source(1):

• Scientific Literature