Benzyl ((S)-1-(((S)-4-(benzylamino)-1-(naphthalen-1-yl)-3,4-dioxobutan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)carbamate

ID: ALA4548647

PubChem CID: 155548878

Max Phase: Preclinical

Molecular Formula: C34H35N3O5

Molecular Weight: 565.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)C(=O)NCc1ccccc1)c1cccc2ccccc12

Standard InChI:  InChI=1S/C34H35N3O5/c1-23(2)20-29(36-34(41)42-22-25-14-7-4-8-15-25)32(39)37-30(28-19-11-17-26-16-9-10-18-27(26)28)31(38)33(40)35-21-24-12-5-3-6-13-24/h3-19,23,29-30H,20-22H2,1-2H3,(H,35,40)(H,36,41)(H,37,39)/t29-,30-/m0/s1

Standard InChI Key:  JGQVPAZGBDAPMS-KYJUHHDHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4548647

   ---

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: 565.67

Molecular Weight (Monoisotopic): 565.2577

AlogP: 5.22

#Rotatable Bonds: 12

Polar Surface Area: 113.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.98

CX Basic pKa: ┄

CX LogP: 6.09

CX LogD: 6.09

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.20

Np Likeness Score: -0.51

References

1. Pacifico S, Ferretti V, Albanese V, Fantinati A, Gallerani E, Nicoli F, Gavioli R, Zamberlan F, Preti D, Marastoni M..  (2019)  Synthesis and Biological Activity of Peptide α-Ketoamide Derivatives as Proteasome Inhibitors.,  10  (7): [PMID:31312413] [10.1021/acsmedchemlett.9b00233]

Source

Source(1):

• Scientific Literature