(S)-N4-tert-butoxy-2-(2-morpholinoacetamido)-N1-((S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl)succinamide

ID: ALA4745162

PubChem CID: 129071788

Max Phase: Preclinical

Molecular Formula: C28H39N5O6

Molecular Weight: 541.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)CN1CCOCC1)C(=O)NCc1cccc2ccccc12

Standard InChI:  InChI=1S/C28H39N5O6/c1-19(26(36)29-17-21-10-7-9-20-8-5-6-11-22(20)21)30-27(37)23(16-24(34)32-39-28(2,3)4)31-25(35)18-33-12-14-38-15-13-33/h5-11,19,23H,12-18H2,1-4H3,(H,29,36)(H,30,37)(H,31,35)(H,32,34)/t19-,23-/m0/s1

Standard InChI Key:  IFSHPYDBGCJZAJ-CVDCTZTESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4745162

   ---

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: 541.65

Molecular Weight (Monoisotopic): 541.2900

AlogP: 1.01

#Rotatable Bonds: 11

Polar Surface Area: 138.10

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.41

CX Basic pKa: 4.99

CX LogP: 0.49

CX LogD: 0.45

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.31

Np Likeness Score: -1.04

References

1. Zhan W,Singh PK,Ban Y,Qing X,Ah Kioon MD,Fan H,Zhao Q,Wang R,Sukenick G,Salmon J,Warren JD,Ma X,Barrat FJ,Nathan CF,Lin G.  (2020)  Structure-Activity Relationships of Noncovalent Immunoproteasome β5i-Selective Dipeptides.,  63  (21): [PMID:33095579] [10.1021/acs.jmedchem.0c01520]

Source

Source(1):

• Scientific Literature