((R)-3-Methyl-1-((S)-2-(3-((S)-1-oxo-3-phenyl-1-(pyrazin-2-ylamino)propan-2-yl)ureido)-3-phenylpropanamido)butyl)boronic acid

ID: ALA4079518

PubChem CID: 137652181

Max Phase: Preclinical

Molecular Formula: C28H35BN6O5

Molecular Weight: 546.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cnccn1)B(O)O

Standard InChI:  InChI=1S/C28H35BN6O5/c1-19(2)15-24(29(39)40)34-26(36)22(16-20-9-5-3-6-10-20)32-28(38)33-23(17-21-11-7-4-8-12-21)27(37)35-25-18-30-13-14-31-25/h3-14,18-19,22-24,39-40H,15-17H2,1-2H3,(H,34,36)(H,31,35,37)(H2,32,33,38)/t22-,23-,24-/m0/s1

Standard InChI Key:  HHWDSMBKOBJTEX-HJOGWXRNSA-N

Molfile:  

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  1 38  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA4079518

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 546.44

Molecular Weight (Monoisotopic): 546.2762

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Han LQ, Yuan X, Wu XY, Li RD, Xu B, Cheng Q, Liu ZM, Zhou TY, An HY, Wang X, Cheng TM, Ge ZM, Cui JR, Li RT..  (2017)  Urea-containing peptide boronic acids as potent proteasome inhibitors.,  125  [PMID:27769033] [10.1016/j.ejmech.2016.10.023]

Source

Source(1):

• Scientific Literature