4-((R)-2-((R)-2-((S)-2-acetamido-3-(benzyloxy)propanamido)-4-phenylbutanamido)-3-(hydroxyamino)-3-oxopropyl)phenyl acetate

ID: ALA4757848

PubChem CID: 162656182

Max Phase: Preclinical

Molecular Formula: C33H38N4O8

Molecular Weight: 618.69

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(OC(C)=O)cc1)C(=O)NO

Standard InChI:  InChI=1S/C33H38N4O8/c1-22(38)34-30(21-44-20-26-11-7-4-8-12-26)32(41)35-28(18-15-24-9-5-3-6-10-24)31(40)36-29(33(42)37-43)19-25-13-16-27(17-14-25)45-23(2)39/h3-14,16-17,28-30,43H,15,18-21H2,1-2H3,(H,34,38)(H,35,41)(H,36,40)(H,37,42)/t28-,29-,30+/m1/s1

Standard InChI Key:  RDYRBZQBYHYZNW-OCBJUFRSSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4757848

   ---

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: 618.69

Molecular Weight (Monoisotopic): 618.2690

AlogP: 1.98

#Rotatable Bonds: 16

Polar Surface Area: 172.16

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.72

CX Basic pKa: ┄

CX LogP: 2.04

CX LogD: 2.02

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.07

Np Likeness Score: 0.02

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