N1-((S)-5-(tert-butylamino)-1-((S)-1-(2-chlorobenzylamino)-1-oxo-4-phenylbutan-2-ylamino)-1,5-dioxopentan-2-yl)-N4-phenylpiperidine-1,4-dicarboxamide

ID: ALA4757162

PubChem CID: 162656413

Max Phase: Preclinical

Molecular Formula: C39H49ClN6O5

Molecular Weight: 717.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)NC(=O)CC[C@H](NC(=O)N1CCC(C(=O)Nc2ccccc2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl

Standard InChI:  InChI=1S/C39H49ClN6O5/c1-39(2,3)45-34(47)21-20-33(44-38(51)46-24-22-28(23-25-46)35(48)42-30-15-8-5-9-16-30)37(50)43-32(19-18-27-12-6-4-7-13-27)36(49)41-26-29-14-10-11-17-31(29)40/h4-17,28,32-33H,18-26H2,1-3H3,(H,41,49)(H,42,48)(H,43,50)(H,44,51)(H,45,47)/t32-,33-/m0/s1

Standard InChI Key:  BXNWHJCVSFEGQU-LQJZCPKCSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4757162

   ---

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: 717.31

Molecular Weight (Monoisotopic): 716.3453

AlogP: 5.20

#Rotatable Bonds: 14

Polar Surface Area: 148.74

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.43

CX Basic pKa: ┄

CX LogP: 4.29

CX LogD: 4.29

Aromatic Rings: 3

Heavy Atoms: 51

QED Weighted: 0.16

Np Likeness Score: -1.21

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