N1-((S)-3-(4-tert-butoxyphenyl)-1-((S)-1-(2-chlorobenzylamino)-1-oxo-4-phenylbutan-2-ylamino)-1-oxopropan-2-yl)-N4-(pyrazin-2-yl)piperidine-1,4-dicarboxamide

ID: ALA4777670

PubChem CID: 162644085

Max Phase: Preclinical

Molecular Formula: C41H48ClN7O5

Molecular Weight: 754.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)Oc1ccc(C[C@H](NC(=O)N2CCC(C(=O)Nc3cnccn3)CC2)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc2ccccc2Cl)cc1

Standard InChI:  InChI=1S/C41H48ClN7O5/c1-41(2,3)54-32-16-13-29(14-17-32)25-35(47-40(53)49-23-19-30(20-24-49)37(50)48-36-27-43-21-22-44-36)39(52)46-34(18-15-28-9-5-4-6-10-28)38(51)45-26-31-11-7-8-12-33(31)42/h4-14,16-17,21-22,27,30,34-35H,15,18-20,23-26H2,1-3H3,(H,45,51)(H,46,52)(H,47,53)(H,44,48,50)/t34-,35-/m0/s1

Standard InChI Key:  IXRVJZQNQJNDCF-PXLJZGITSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4777670

   ---

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: 754.33

Molecular Weight (Monoisotopic): 753.3405

AlogP: 5.71

#Rotatable Bonds: 14

Polar Surface Area: 154.65

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.21

CX Basic pKa: 1.09

CX LogP: 4.88

CX LogD: 4.88

Aromatic Rings: 4

Heavy Atoms: 54

QED Weighted: 0.13

Np Likeness Score: -1.17

References

1. Zhao Y,Xu L,Zhang J,Zhang M,Lu J,He R,Xi J,Zhuang R,Li J,Zhou Y.  (2021)  Optimization of piperidine constructed peptidyl derivatives as proteasome inhibitors.,  29  [PMID:33223460] [10.1016/j.bmc.2020.115867]

Source

Source(1):

• Scientific Literature