(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(1S)-1-benzyl-2-[[(1S)-1-formyl-3-methyl-butyl]amino]-2-oxo-ethyl]-4-methyl-pentanamide

ID: ALA4447701

PubChem CID: 155519835

Max Phase: Preclinical

Molecular Formula: C32H44N4O6

Molecular Weight: 580.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CC(C)C

Standard InChI:  InChI=1S/C32H44N4O6/c1-20(2)15-25(19-37)34-30(40)29(17-23-9-7-6-8-10-23)36-31(41)27(16-21(3)4)35-32(42)28(33-22(5)38)18-24-11-13-26(39)14-12-24/h6-14,19-21,25,27-29,39H,15-18H2,1-5H3,(H,33,38)(H,34,40)(H,35,42)(H,36,41)/t25-,27-,28-,29-/m0/s1

Standard InChI Key:  AEAFOESGPVOKBP-AMEOFWRWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4447701

   ---

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: 580.73

Molecular Weight (Monoisotopic): 580.3261

AlogP: 2.43

#Rotatable Bonds: 16

Polar Surface Area: 153.70

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.50

CX Basic pKa: ┄

CX LogP: 2.99

CX LogD: 2.99

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.19

Np Likeness Score: 0.35

References

1. Patel KD, De Zoysa GH, Kanamala M, Patel K, Pilkington LI, Barker D, Reynisson J, Wu Z, Sarojini V..  (2020)  Novel Cell-Penetrating Peptide Conjugated Proteasome Inhibitors: Anticancer and Antifungal Investigations.,  63  (1): [PMID:31801019] [10.1021/acs.jmedchem.9b01694]

Source

Source(1):

• Scientific Literature