(R)-2-((S)-2-acetamido-3-(benzyloxy)propanamido)-N-((R)-1-(hydroxyamino)-1-oxo-3-o-tolylpropan-2-yl)-4-phenylbutanamide

ID: ALA4780250

PubChem CID: 162662594

Max Phase: Preclinical

Molecular Formula: C32H38N4O6

Molecular Weight: 574.68

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](Cc1ccccc1C)C(=O)NO

Standard InChI:  InChI=1S/C32H38N4O6/c1-22-11-9-10-16-26(22)19-28(32(40)36-41)35-30(38)27(18-17-24-12-5-3-6-13-24)34-31(39)29(33-23(2)37)21-42-20-25-14-7-4-8-15-25/h3-16,27-29,41H,17-21H2,1-2H3,(H,33,37)(H,34,39)(H,35,38)(H,36,40)/t27-,28-,29+/m1/s1

Standard InChI Key:  ZFSGZQVLZQCFKH-NLDZOOGBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4780250

   ---

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: 574.68

Molecular Weight (Monoisotopic): 574.2791

AlogP: 2.37

#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: 2.95

CX LogD: 2.93

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.14

Np Likeness Score: -0.17

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