N1-((S)-1-((S)-1-(2-chlorobenzylamino)-1-oxo-4-phenylbutan-2-ylamino)-4-(neopentylamino)-1,4-dioxobutan-2-yl)-N4-(pyridin-3-yl)piperidine-1,4-dicarboxamide

ID: ALA4104744

Chembl Id: CHEMBL4104744

PubChem CID: 137656505

Max Phase: Preclinical

Molecular Formula: C38H48ClN7O5

Molecular Weight: 718.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)CNC(=O)C[C@H](NC(=O)N1CCC(C(=O)Nc2cccnc2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl

Standard InChI:  InChI=1S/C38H48ClN7O5/c1-38(2,3)25-42-33(47)22-32(45-37(51)46-20-17-27(18-21-46)34(48)43-29-13-9-19-40-24-29)36(50)44-31(16-15-26-10-5-4-6-11-26)35(49)41-23-28-12-7-8-14-30(28)39/h4-14,19,24,27,31-32H,15-18,20-23,25H2,1-3H3,(H,41,49)(H,42,47)(H,43,48)(H,44,50)(H,45,51)/t31-,32-/m0/s1

Standard InChI Key:  ANSCUZGMQVFGTB-ACHIHNKUSA-N

Alternative Forms

1. Parent:

   

   ALA4104744

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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: 718.30

Molecular Weight (Monoisotopic): 717.3405

AlogP: 4.45

#Rotatable Bonds: 14

Polar Surface Area: 161.63

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.38

CX Basic pKa: 4.38

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: 3

Heavy Atoms: 51

QED Weighted: 0.17

Np Likeness Score: -1.35

References

1. Zhuang R, Gao L, Lv X, Xi J, Sheng L, Zhao Y, He R, Hu X, Shao Y, Pan X, Liu S, Huang W, Zhou Y, Li J, Zhang J..  (2017)  Exploration of novel piperazine or piperidine constructed non-covalent peptidyl derivatives as proteasome inhibitors.,  126  [PMID:28027531] [10.1016/j.ejmech.2016.12.034]

Source

Source(1):

• Scientific Literature