(R)-2-((S)-2-acetamido-3-(benzyloxy)propanamido)-N-((R)-1-(hydroxyamino)-1-oxo-3-(4-(trifluoromethyl)phenyl)propan-2-yl)-4-phenylbutanamide

ID: ALA4759199

PubChem CID: 162658773

Max Phase: Preclinical

Molecular Formula: C32H35F3N4O6

Molecular Weight: 628.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@H](CCc1ccccc1)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)NO

Standard InChI:  InChI=1S/C32H35F3N4O6/c1-21(40)36-28(20-45-19-24-10-6-3-7-11-24)30(42)37-26(17-14-22-8-4-2-5-9-22)29(41)38-27(31(43)39-44)18-23-12-15-25(16-13-23)32(33,34)35/h2-13,15-16,26-28,44H,14,17-20H2,1H3,(H,36,40)(H,37,42)(H,38,41)(H,39,43)/t26-,27-,28+/m1/s1

Standard InChI Key:  AERJIAPWRCAHES-FCEKVYKBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4759199

   ---

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: 628.65

Molecular Weight (Monoisotopic): 628.2509

AlogP: 3.08

#Rotatable Bonds: 15

Polar Surface Area: 145.86

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.72

CX Basic pKa: ┄

CX LogP: 3.31

CX LogD: 3.29

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.13

Np Likeness Score: -0.26

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