(R)-2-((S)-2-acetamido-3-(naphthalen-2-yl)propanamido)-N-((R)-1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl)-4-phenylbutanamide

ID: ALA4788689

PubChem CID: 162669801

Max Phase: Preclinical

Molecular Formula: C34H36N4O5

Molecular Weight: 580.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NO

Standard InChI:  InChI=1S/C34H36N4O5/c1-23(39)35-30(22-26-16-18-27-14-8-9-15-28(27)20-26)33(41)36-29(19-17-24-10-4-2-5-11-24)32(40)37-31(34(42)38-43)21-25-12-6-3-7-13-25/h2-16,18,20,29-31,43H,17,19,21-22H2,1H3,(H,35,39)(H,36,41)(H,37,40)(H,38,42)/t29-,30+,31-/m1/s1

Standard InChI Key:  JAKLESMJTPJPHG-MJSOWUPRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4788689

   ---

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: 580.69

Molecular Weight (Monoisotopic): 580.2686

AlogP: 3.24

#Rotatable Bonds: 13

Polar Surface Area: 136.63

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.72

CX Basic pKa: ┄

CX LogP: 3.76

CX LogD: 3.74

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.12

Np Likeness Score: 0.03

References

1. Baggio C,Velazquez JV,Fragai M,Nordgren TM,Pellecchia M.  (2020)  Therapeutic Targeting of MMP-12 for the Treatment of Chronic Obstructive Pulmonary Disease.,  63  (21): [PMID:33107733] [10.1021/acs.jmedchem.0c01285]

Source

Source(1):

• Scientific Literature